diff --git a/.travis.yml b/.travis.yml index d6b118e7..baedd643 100644 --- a/.travis.yml +++ b/.travis.yml @@ -12,11 +12,12 @@ before_script: - docker-compose up --build -d script: - - docker exec dcore_container make test + - docker exec dcore_container pytest tests/non-mpi/*/*.py + - docker exec dcore_container pytest tests/mpi/*/*.py after_script: - cd ${ROOTDIR} - - docker cp dcore_container:/home/testuser/opt/DCore/share/doc/dcore ${ROOTDIR}/dcore_doc + - docker cp dcore_container:/home/triqs/src/DCore/html ${ROOTDIR}/dcore_doc - docker-compose stop - docker-compose rm -f - /bin/bash -x ${ROOTDIR}/.travis_scripts/deploy_docs.sh diff --git a/CMakeLists.txt b/CMakeLists.txt deleted file mode 100644 index 6eeb775d..00000000 --- a/CMakeLists.txt +++ /dev/null @@ -1,80 +0,0 @@ -# Version number of the application -set (DCORE_VERSION "2.1.0") - -# Append triqs installed files to the cmake load path -list(APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake) - -option(BUILD_DCORE "Build DCore" ON) - -option(MPIEXEC "Default value of mpi.command" OFF) -if(NOT MPIEXEC) - set(MPIEXEC "mpirun -np \#") -endif() - -# start configuration -cmake_minimum_required(VERSION 2.8) -project(DCore NONE) -set(CMAKE_BUILD_TYPE Release) -enable_testing() - -find_package(PythonInterp REQUIRED) -message(STATUS "Found python executable: ${PYTHON_EXECUTABLE}") -if (${PYTHON_VERSION_MAJOR} EQUAL 3) - message(FATAL_ERROR "Python 3.x is not supported!") -endif() - -set(PYTHON_INTERPRETER ${PYTHON_EXECUTABLE}) - -if (BUILD_DCORE) - # - # TO DO - # * Git hash - # - - message(STATUS "Installing DCore into ${CMAKE_INSTALL_PREFIX}...") - - # Add pytriqs to PYTHONPATH - if (NOT TRIQS_PATH) - message(FATAL_ERROR "Set TRIQS_PATH to the install directory of TRIQS (e.g. /opt/triqs).") - endif() - set(TRIQS_SITE_PACKAGES ${TRIQS_PATH}/lib/python2.7/site-packages) - set(ENV{PYTHONPATH} ${TRIQS_SITE_PACKAGES}:$ENV{PYTHONPATH}) - - # Check version of TRIQS - execute_process(COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_SOURCE_DIR}/cmake/show_triqs_version.py OUTPUT_VARIABLE TRIQS_VERSION) - if (TRIQS_VERSION STREQUAL "NOT_FOUND") - message(FATAL_ERROR "TRIQS not found! Set TRIQS_PATH properly.") - elseif (TRIQS_VERSION STREQUAL "1.4" OR TRIQS_VERSION MATCHES "^2.1.") - message(STATUS "Found TRIQS Version ${TRIQS_VERSION}") - else() - message(WARNING "TRIQS Version ${TRIQS_VERSION} may be imcompatible with DCore.") - endif() - - # Check if DFTools is installed. - get_filename_component(DFTToolsPath1 "${TRIQS_SITE_PACKAGES}/triqs_dft_tools" REALPATH "${CMAKE_BINARY_DIR}") - get_filename_component(DFTToolsPath2 "${TRIQS_SITE_PACKAGES}/pytriqs/applications/dft" REALPATH "${CMAKE_BINARY_DIR}") - if ( (NOT IS_DIRECTORY ${DFTToolsPath1}) AND (NOT IS_DIRECTORY ${DFTToolsPath2})) - message(FATAL_ERROR "TRIQS/DFTTools not found! Please install TRIQS/DFTTools first.") - else() - message(STATUS "Found TRIQS/DFTTools") - endif() - - set(DCORE_SITE_PACKAGES "${CMAKE_INSTALL_PREFIX}/lib/python2.7/site-packages") - set(DCORE_DEP_PYTHONPATH "${DCORE_SITE_PACKAGES}:${TRIQS_SITE_PACKAGES}") - - # BSE - if (BSE_PATH) - set(ENV{PYTHONPATH} ${BSE_PATH}/python:$ENV{PYTHONPATH}) - set(DCORE_DEP_PYTHONPATH "${DCORE_DEP_PYTHONPATH}:${BSE_PATH}/python") - endif() - - add_subdirectory(python) - add_subdirectory(shells) - add_subdirectory(test) - add_subdirectory(tools) -endif() - -option(BUILD_DOC "Build documentation" OFF) -if(${BUILD_DOC}) - add_subdirectory(doc) -endif(${BUILD_DOC}) diff --git a/Dockerfile b/Dockerfile index 5c511b0d..756c47f1 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,16 +1,36 @@ -FROM shinaoka/triqs1.4_dmft_alps +FROM flatironinstitute/triqs + +RUN sudo apt update && sudo apt install vim make --yes # Copy host directory -COPY ./ $HOME/src/DCore +RUN echo $HOME +COPY ./ /home/triqs/src/DCore +RUN sudo chown -R triqs /home/triqs/src +RUN ls -la /home/triqs/src + +# Install TRIQS/HubbardI +WORKDIR /home/triqs/src +RUN git clone https://github.com/TRIQS/hubbardI.git +RUN mkdir hubbardI.build +WORKDIR /home/triqs/src/hubbardI.build +RUN cmake -DCMAKE_CXX_COMPILER=mpicxx ../hubbardI +RUN make && sudo make install + +# Install pip & some python libraries +ENV PATH $PATH:/home/triqs/.local/bin +RUN curl -kL https://bootstrap.pypa.io/get-pip.py | python3 +RUN pip3 install sphinx wild_sphinx_theme matplotlib pytest numpy -U --user + +# Install DCore +WORKDIR /home/triqs/src/DCore +RUN ls -la +RUN python3 setup.py install --user -RUN pip install sphinx wild-sphinx-theme -# Workaround for a bug in docutils 0.15 -RUN pip install -U docutils==0.14 +# Build doc +RUN python3 -m dcore.option_tables doc/reference +RUN sphinx-build -b html doc html +RUN find /home/triqs/src/DCore/html -WORKDIR $HOME/src/DCore -RUN mkdir $HOME/build/DCore -WORKDIR $HOME/build/DCore -ENV CTEST_OUTPUT_ON_FAILURE=1 -RUN cmake -DCMAKE_VERBOSE_MAKEFILE=ON $HOME/src/DCore -DTRIQS_PATH=$HOME/opt/triqs -DCMAKE_INSTALL_PREFIX=$HOME/opt/DCore -DBUILD_DOC=ON \ - && make -j 2 all && make -j 2 install -RUN find . +# Run tests +#RUN pytest tests/non-mpi/*/*.py +#RUN pytest tests/mpi/*/*.py diff --git a/cmake/show_triqs_version.py b/cmake/show_triqs_version.py index c4f90181..a2e20c24 100644 --- a/cmake/show_triqs_version.py +++ b/cmake/show_triqs_version.py @@ -1,6 +1,5 @@ -from __future__ import print_function try: - from pytriqs import version + from triqs import version except ImportError: print('NOT_FOUND', end='') else: diff --git a/doc/CMakeLists.txt b/doc/CMakeLists.txt deleted file mode 100644 index fa00aa43..00000000 --- a/doc/CMakeLists.txt +++ /dev/null @@ -1,66 +0,0 @@ -find_package(Sphinx REQUIRED) -message(STATUS "Found sphinx at ${SPHINX_EXECUTABLE}") - -find_package (Git) -if (GIT_FOUND) - message("git found: ${GIT_EXECUTABLE} in version ${GIT_VERSION_STRING}") -endif(GIT_FOUND) - -# Get branch name and substitute to GIT_BRANCH_NAME -execute_process( - COMMAND ${GIT_EXECUTABLE} - --git-dir=${CMAKE_SOURCE_DIR}/.git --work-tree=${CMAKE_SOURCE_DIR} rev-parse --abbrev-ref HEAD - RESULT_VARIABLE result - OUTPUT_VARIABLE GIT_BRANCH_NAME) -string(STRIP ${GIT_BRANCH_NAME} GIT_BRANCH_NAME) -message(STATUS "git branch name is ${GIT_BRANCH_NAME}") - -# generate the conf.py -configure_file(${CMAKE_CURRENT_SOURCE_DIR}/conf.py.in ${CMAKE_CURRENT_BINARY_DIR}/conf.py) - -# all rst files of the documentation -file(GLOB_RECURSE doc_sources *.rst EXCLUDE *.swp) - -# Make a local copy of doc/* as doc_source -file(GLOB_RECURSE all_doc_files RELATIVE ${CMAKE_SOURCE_DIR}/doc * EXCLUDE *.swp) -add_custom_command(OUTPUT ${CMAKE_BINARY_DIR}/doc_source.tar DEPENDS ${all_doc_files} COMMAND ${CMAKE_COMMAND} -E tar cf ${CMAKE_BINARY_DIR}/doc_source.tar ${all_doc_files} WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/doc) -add_custom_target(make_doc_local_copy_dir ALL COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/doc_source) -add_custom_target(copy_tar_doc ALL DEPENDS ${CMAKE_BINARY_DIR}/doc_source.tar make_doc_local_copy_dir COMMAND ${CMAKE_COMMAND} -E tar xf ${CMAKE_BINARY_DIR}/doc_source.tar WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/doc_source) -add_custom_target(make_option_tables ALL DEPENDS copy_tar_doc COMMAND ${PYTHON_INTERPRETER} ${CMAKE_BINARY_DIR}/python/dcore/option_tables.py ${CMAKE_BINARY_DIR}/doc_source/reference) -add_custom_target(make_doc_local_copy ALL DEPENDS make_option_tables) - -# create documentation target -set(sphinx_top ${CMAKE_CURRENT_BINARY_DIR}/html/index.html) -add_custom_command(OUTPUT ${sphinx_top} DEPENDS ${doc_sources} - COMMAND ${SPHINX_EXECUTABLE} ${TRIQS_SPHINXBUILD_EXECUTABLE} -c . -b html ${CMAKE_BINARY_DIR}/doc_source html) - -#option(DOC_SPELLING "Activate spellcheck for documentations" OFF) -#if (DOC_SPELLING) - #set(sphinx_spelling_out ${CMAKE_CURRENT_BINARY_DIR}/spelling/output.txt) - #add_custom_command(OUTPUT ${sphinx_spelling_out} DEPENDS ${doc_sources} spelling_wordlist.txt - #COMMAND ${CMAKE_BINARY_DIR}/build_pytriqs ${TRIQS_SPHINXBUILD_EXECUTABLE} -c . -b spelling ${CMAKE_CURRENT_SOURCE_DIR} spelling) -#endif () -#add_custom_target(doc_sphinx ALL DEPENDS make_doc_local_copy ${sphinx_top} ${sphinx_spelling_out}) -add_custom_target(doc_sphinx ALL DEPENDS make_doc_local_copy ${sphinx_top}) - -# install -install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/ COMPONENT documentation DESTINATION share/doc/dcore - FILES_MATCHING - PATTERN "*.html" - PATTERN "*.png" - PATTERN "*.js" - PATTERN "_*" - PATTERN "*.jpg" - PATTERN "*.gif" - PATTERN "*.xsl" - PATTERN "*.css" - PATTERN "*.pdf" - PATTERN "*.py" - PATTERN "*.txt" - PATTERN "*.inv" - PATTERN "*.bib" - PATTERN "*.ini" - PATTERN "*.in" - PATTERN "*.win" - PATTERN "*.dat" - ) diff --git a/doc/about.rst b/doc/about.rst new file mode 100644 index 00000000..d2be2990 --- /dev/null +++ b/doc/about.rst @@ -0,0 +1,78 @@ +.. index:: DFTTools + +.. module:: dcore + +DCore +===== + +integrated **D**\ MFT software for **Cor**\ related **e**\ lectrons + +What is DCore? +-------------- + +`DCore `_ is aimed at model calculations and ab-initio calculations by the dynamical mean-field theory (DMFT). +This package consists of programs with text-based and hdf5-based interface. +These programs enable users to perform DMFT calculations and analyze results without writing computer code. + +License +------- + +The DCore package is published under the +`GNU General Public License, version 3 `_. + +The following files are from the TRIQS (Toolbox for Research on Interacting Quantum Systems). + +- https://github.com/issp-center-dev/DCore/blob/develop/python/impurity_solvers/triqs_hubbard_I_impl.py +- https://github.com/issp-center-dev/DCore/tree/develop/python/converters + +We would like to express our sincere gratitude to TRIQS's developers. + +This package of ver.1.0 was developed under the support of "Project for advancement of software usability in materials science" by The Institute for Solid State Physics, The University of Tokyo. The copyright of DCore ver.1.0 belongs to The University of Tokyo. + +Authors & Quotation +------------------- + +**Developers**: + +- ver. 2.0 + + H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, N. Takemori, Y. Motoyama + +- ver. 1.1 (released on 2019/1/25) + +- ver. 1.0 (released on 2018/3/24) + + H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, T. Kato + +**Related papers**: +This package depends on TRIQS libraries and applications. +Please cite relevant papers for these original libraries. + +* `TRIQS libraries `_ +* `TRIQS/DFTTools `_ + +In addition to the above two libraries, you may use impurity solvers listed below. + +* `TRIQS/cthyb `_ +* `TRIQS/hubbardI `_ +* `ALPS/CT-HYB `_ +* `ALPS/CT-HYB-SEGMENT `_ + +For some of them, they provide a BibTeX entry for each paper in the above cites. + +GitHub repository +----------------- + +You can download the source code of **DCore** from https://github.com/issp-center-dev/DCore. + +Contents +----------------- +:doc:`Contents ` + +Disclaimer +---------- + +The program is provided as is, i.e. WITHOUT ANY WARRANTY of any kind, as +stated in the license. In particular, its authors and contributors will take +no responsibility for any possible bugs or any improper use of these programs, +including those resulting in incorrect scientific publications. diff --git a/doc/conf.py.in b/doc/conf.py similarity index 76% rename from doc/conf.py.in rename to doc/conf.py index 1d06932d..80f2112e 100644 --- a/doc/conf.py.in +++ b/doc/conf.py @@ -1,9 +1,6 @@ # -*- coding: utf-8 -*- -# -# TRIQS documentation build configuration file import sys -#sys.path.insert(0, "@TRIQS_SPHINXEXT_PATH@/numpydoc") extensions = ['sphinx.ext.autodoc', 'sphinx.ext.mathjax', @@ -18,31 +15,23 @@ source_suffix = '.rst' todo_include_todos = True -#spelling_lang='en_US' -#spelling_word_list_filename='spelling_wordlist.txt' - - project = u'DCore' copyright = u'2017, The University of Tokyo' -version = '@DCORE_VERSION@' - -#mathjax_path = "@TRIQS_MATHJAX_PATH@/MathJax.js?config=default" -templates_path = ['@CMAKE_SOURCE_DIR@/doc/_templates'] html_theme = 'wild' import wild_sphinx_theme html_theme_path = [wild_sphinx_theme.get_theme_dir()] -#html_theme_path = ['@TRIQS_THEMES_PATH@'] html_show_sphinx = False html_context = {'header_title': 'DCore', 'header_subtitle': 'integrated DMFT software for CORrelated Electrons', 'header_links': [['Install', 'install'], ['Documentation', 'documentation'], - ['Presentatation', 'presentation'], + #['Presentatation', 'presentation'], ['Issues', 'issues'], ['About DCore', 'about']]} -html_static_path = ['@CMAKE_SOURCE_DIR@/doc/_static'] +#html_static_path = ['@CMAKE_SOURCE_DIR@/doc/_static'] +html_static_path = ['_static'] #html_sidebars = {'index': ['sideb.html', 'searchbox.html']} html_sidebars = {'**': ['globaltoc.html', 'relations.html', 'searchbox.html']} @@ -63,4 +52,4 @@ # overwrite css of html_theme def setup(app): - app.add_stylesheet('dcore.css') + app.add_css_file('dcore.css') diff --git a/doc/impuritysolvers/how_to_integrate.rst b/doc/impuritysolvers/how_to_integrate.rst index 78c4fe52..fe1613ab 100644 --- a/doc/impuritysolvers/how_to_integrate.rst +++ b/doc/impuritysolvers/how_to_integrate.rst @@ -4,12 +4,12 @@ How to integrate your own solver You can use your own impurity solver from DCore by wrapping the executable as appropriate. The null solver serves as a template of wrapper code. - :download:`null_solver.py <../../python/dcore/impurity_solvers/null_solver.py>` + :download:`null_solver.py <../../src/dcore/impurity_solvers/null_solver.py>` Follow the instructions below. .. - .. literalinclude:: ../../python/dcore/impurity_solvers/null_solver.py + .. literalinclude:: ../../src/dcore/impurity_solvers/null_solver.py :language: python Copy the template @@ -69,7 +69,7 @@ Edit the template self._Delta_iw = delta(self._G0_iw) Delta_tau = make_block_gf(GfImTime, self.gf_struct, self.beta, self.n_tau) for name, block in self._Delta_iw: - Delta_tau[name] << InverseFourier(self._Delta_iw[name]) + Delta_tau[name] << Fourier(self._Delta_iw[name]) # (1c) Set U_{ijkl} for the solver # for i, j, k, l in product(range(self.n_flavors), repeat=4): diff --git a/doc/impuritysolvers/triqs_cthyb/cthyb.rst b/doc/impuritysolvers/triqs_cthyb/cthyb.rst index 4118a46b..40b91e75 100644 --- a/doc/impuritysolvers/triqs_cthyb/cthyb.rst +++ b/doc/impuritysolvers/triqs_cthyb/cthyb.rst @@ -3,18 +3,14 @@ CT-QMC: ``TRIQS/cthyb`` ======================= -.. include:: ../../warning_compatibility.rst Install ------- -Follow the installation guide in `TRIQS/cthyb `_. +Follow the installation guide in `TRIQS/cthyb `_. .. note:: - - Checkout tag **1.4.2** on master branch, or download the released package - from `here `_. - - Be sure to use the same C++ compiler as the one used to build the ``TRIQS`` library. - If you want to treat the spin-orbit coupling in ``TRIQS/cthyb`` solver, @@ -22,7 +18,7 @@ Follow the installation guide in `TRIQS/cthyb `_ is aimed at model calculations and ab-initio calculations by the dynamical mean-field theory (DMFT). -This package consists of programs with text-based and hdf5-based interface. -These programs enable users to perform DMFT calculations and analyze results without writing computer code. - -License -------- - -The DCore package is published under the -`GNU General Public License, version 3 `_. - -The following files are from the TRIQS (Toolbox for Research on Interacting Quantum Systems). - -- https://github.com/issp-center-dev/DCore/blob/develop/python/impurity_solvers/triqs_hubbard_I_impl.py -- https://github.com/issp-center-dev/DCore/tree/develop/python/converters - -We would like to express our sincere gratitude to TRIQS's developers. - -This package of ver.1.0 was developed under the support of "Project for advancement of software usability in materials science" by The Institute for Solid State Physics, The University of Tokyo. The copyright of DCore ver.1.0 belongs to The University of Tokyo. - -Authors & Quotation -------------------- - -**Developers**: - -- ver. 2.0 - - H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, N. Takemori, Y. Motoyama - -- ver. 1.1 (released on 2019/1/25) - -- ver. 1.0 (released on 2018/3/24) - - H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, T. Kato - -**Related papers**: -This package depends on TRIQS libraries and applications. -Please cite relevant papers for these original libraries. - -* `TRIQS libraries `_ -* `TRIQS/DFTTools `_ - -In addition to the above two libraries, you may use impurity solvers listed below. - -* `TRIQS/cthyb `_ -* `TRIQS/hubbardI `_ -* `ALPS/CT-HYB `_ -* `ALPS/CT-HYB-SEGMENT `_ - -For some of them, they provide a BibTeX entry for each paper in the above cites. - -GitHub repository ------------------ - -You can download the source code of **DCore** from https://github.com/issp-center-dev/DCore. - -Disclaimer ----------- - -The program is provided as is, i.e. WITHOUT ANY WARRANTY of any kind, as -stated in the license. In particular, its authors and contributors will take -no responsibility for any possible bugs or any improper use of these programs, -including those resulting in incorrect scientific publications. + Some pages are not completed yet in this beta version. + Those will be updated by the next major release. + :doc:`TODO list (for developers) ` diff --git a/doc/install.rst b/doc/install.rst index 03273620..a99fed23 100644 --- a/doc/install.rst +++ b/doc/install.rst @@ -6,171 +6,120 @@ Installation ============ -Install script --------------- -You may use `MateriAppsInstaller `_, a collection of install scripts, to install prerequisites (TRIQS 1.4.x) and DCore. +Prerequisites +------------- -Download --------- +#. Python3 -You can download the source files in two ways. +#. `TRIQS 3.x `_ and `TRIQS/DFTTools 3.x `_. + They must be installed prior to installing all other programs. + The current version of DCore supports TRIQS 3.x. + Please make sure that the triqs and triqs_dft_tools modules are loadable in your Python environment. + You may use `MateriAppsInstaller `_, a collection of install scripts, to install prerequisites (TRIQS). -- **[Release version]** +#. You will also need at least one impurity solver. - Go to the `release page `_ and download the latest tar or zip file. - You can unpack, for example, the tar file by + For example, the following programs are supported: - .. code-block:: bash + * :doc:`Hubbard-I solver` + * :doc:`ALPS/CT-HYB` + * :doc:`ALPS/CT-HYB-SEGMENT` + * :doc:`TRIQS/cthyb` - $ tar zxvf v2.x.x.tar.gz + We recommend to use the Hubbard-I solver for tests because this is fast. + See :doc:`impuritysolvers` for a complete list of supported impurity solvers and their user manuals. -- **[Develop version]** - Newly implemented features are available in the source code in GitHub repository. You can clone the repository by +Installation +------------------ - .. code-block:: bash +You can install the latest version of DCore using pip as follows. - $ git clone https://github.com/issp-center-dev/DCore.git dcore.src + :: - The master branch basically corresponds to the latest released package, and the develop branch includes new features. - Note that develop branches may not be well tested and contains some bugs. + $ pip3 install dcore -U -Prerequisites -------------- -#. `TRIQS `_ and `TRIQS/DFTTools `_. - They must be installed prior to installing all other programs. - If not, please install them following our instruction for :doc:`TRIQS 1.4.x ` or :doc:`TRIQS 2.1.x `. +Installation (only for developers) +-------------------------------------- - In the following, we suppose that ``TRIQS`` is installed in directory *path_to_triqs*. +You can download the source files in two ways. -#. You will also need at least one impurity solver. +- **[Release version]** + + Go to the `release page `_ and download the latest tar or zip file. + You can unpack, for example, the tar file by - For example, the following programs are supported at present: + .. code-block:: bash - * :doc:`ALPS/CT-HYB` - * :doc:`ALPS/CT-HYB-SEGMENT` - * :doc:`TRIQS/cthyb` - * :doc:`Hubbard-I solver` (not available for TRIQS 2.1.x) + $ tar zxvf v3.x.x.tar.gz - See :doc:`impuritysolvers` for a complete list of supported impurity solvers and their user manuals. +- **[Develop version]** -.. - * `Hubbard-I solver `_ - * `ALPS/CT-HYB `_ - * `ALPS/CT-HYB-SEGMENT `_ - * `TRIQS/cthyb `_ + Newly implemented features are available in the source code in GitHub repository. You can clone the repository by -.. - .. note:: + .. code-block:: bash - One must build TRIQS, TRIQS/DFTTools, and TRIQS solvers using the same C++ compiler with the same C++ standard (C++14). - One does not necessarily have to build ALPS/CT-HYB and/or ALPS/CT-HYB-SEGMENT with the same C++ compiler as that used for TRIQS. + $ git clone https://github.com/issp-center-dev/DCore.git dcore.src -Installation steps ------------------- + The master branch basically corresponds to the latest released package, and the develop branch includes new features. + Note that develop branches may not be well tested and contains some bugs. -#. Create an empty directory where you will compile the code - :: + Please execute the following command in the source directory to install DCore. - $ mkdir dcore.build && cd dcore.build + .. code-block:: bash -#. In the build directory, call cmake command with an option to specify the path to TRIQS library + $ pip3 install . + + If you do not have root privileges, please try - :: + .. code-block:: bash - $ cmake -DTRIQS_PATH=path_to_triqs path_to_dcore_src -DCMAKE_INSTALL_PREFIX=path_to_dcore_install_directory + $ pip3 install . --user + + If both of them did not work, you could build a binary package and install it as follows - Here, *path_to_triqs* refers to your ``TRIQS`` install directory, and *path_to_dcore_src* refers to the ``DCore`` source directory. - Please set CMAKE_INSTALL_PREFIX to the directory where DCore will be installed. - If the cmake command succeeded, you will see the following message. + .. code-block:: bash - DCore invokes some MPI parallelized impurity solver in a DMFT loop. - If your system MPI command is not "mpirun", please provide the name of the correct one to DCore through cmake by using the flag "-DMPIEXEC". - The default value is "mpirun -np #" (# is replaced by the number of processors). - For instance, if your wrapper is "mpijob" and you do not need to specify the number of processors explicitly, please use ``-DMPIEXEC="mpijob"``. + $ rm -rf dist + $ python3 setup.py bdist_wheel + $ pip3 install dist/dcore-*.whl - :: + One can run unit tests using the installed DCore by executing the following commands. - -- Build files have been written to: /.../dcore.build + Executables such as dcore_pre may be installed into $HOME/.local/bin/dcore if you install DCore with the "--user" option. + Please add this directory to your PATH environment if needed. -#. Build DCore by + You can build documentations as follows. - :: + .. code-block:: bash - $ make + $ pip3 install sphinx wild_sphinx_theme matplotlib + $ python3 -m dcore.option_tables doc/reference + $ sphinx-build -b html doc html -#. We recommend to run the tests to check if DCore is built correctly. Type + Non-MPI tests can be run as follows. - :: + .. code-block:: bash - $ make test + $ pip3 install pytest + $ pytest tests/non-mpi/*/*.py - Some of tests invoke an MPI parallelized impourity solver. - Note that it is not allowed to run MPI programs interactively on some system. - In this case, please run tests as a job. + MPI tests can be run as follows. - The test results look like + .. code-block:: bash - :: + $ pytest tests/mpi/*/*.py - Running tests... - /usr/local/Cellar/cmake/3.13.4/bin/ctest --force-new-ctest-process - Test project /Users/hiroshi/build/dcore - Start 1: typed_parser - 1/12 Test #1: typed_parser ..................... Passed 1.38 sec - Start 2: tools - 2/12 Test #2: tools ............................ Passed 0.75 sec - Start 3: openmx - 3/12 Test #3: openmx ........................... Passed 0.70 sec - Start 4: respack - 4/12 Test #4: respack .......................... Passed 0.81 sec - Start 5: pre_preset - 5/12 Test #5: pre_preset ....................... Passed 1.69 sec - Start 6: pre_wannier - 6/12 Test #6: pre_wannier ...................... Passed 3.02 sec - Start 7: pre_wannier_so - 7/12 Test #7: pre_wannier_so ................... Passed 0.95 sec - Start 8: pre_respack - 8/12 Test #8: pre_respack ...................... Passed 0.94 sec - Start 9: pre_respack_so - 9/12 Test #9: pre_respack_so ................... Passed 1.03 sec - Start 10: alps_cthyb - 10/12 Test #10: alps_cthyb ....................... Passed 3.02 sec - Start 11: chain_hubbardI_so - 11/12 Test #11: chain_hubbardI_so ................ Passed 28.28 sec - Start 12: chain_hubbardI - 12/12 Test #12: chain_hubbardI ................... Passed 23.49 sec - - 100% tests passed, 0 tests failed out of 12 - - Total Test time (real) = 66.11 sec - - In the above example, all tests have passed in 66 sec. - -#. Finally, install by + MPI tests invoke MPI parallelized impourity solvers. + If your system MPI command is not "mpirun", please provide the name of the correct one to DCore at runtime in an input file. + The default value is "mpirun -np #" (# is replaced by the number of processors). + For instance, if the MPI command of your system is "mpijob", please set the environment variable "DCORE_MPIRUN_COMMAND" as folows. - :: + .. code-block:: bash - $ make install - - ``DCore`` is installed in the directory *path_to_dcore_install_directory*. - -.. Version compatibility -.. --------------------- -.. -.. The current version of DCore supports TRIQS 1.4, and ALPSCore 2.1 or later. -.. Be careful that the version of the TRIQS library and of the dft tools must be -.. compatible (more information on the :ref:`TRIQS website `). -.. If you want to use a version of the dft tools that is not the latest one, go -.. into the directory with the sources and look at all available versions:: -.. -.. $ cd src && git tag -.. -.. Checkout the version of the code that you want, for instance:: -.. -.. $ git co 1.4 -.. -.. Then follow the steps 2 to 5 described above to compile the code. + $ export DCORE_MPIRUN_COMMAND="mpijob -np #" + Note that it is not allowed to run MPI programs interactively on some system. + In this case, please run MPI tests as a parallel job with one process. diff --git a/doc/install_triqs14x.rst b/doc/install_triqs14x.rst deleted file mode 100644 index 3330547c..00000000 --- a/doc/install_triqs14x.rst +++ /dev/null @@ -1,54 +0,0 @@ - -.. highlight:: bash - -.. _installation_triqs14x: - -Installation -============ - -#. You first need to install `TRIQS `_ library. - ``TRIQS`` will be installed in directory *path_to_triqs*. - - .. note:: - - ``DCore`` supports ``TRIQS`` version **1.4.2** (the support for the current version 2.1.x is still experimental). - Since the installation manual in the TRIQS official website is not compatible with **1.4.2**, we briefly describe below how to install it. - Please study `the official document for TRIQS 1.4.x `_. - - #. You can download the zip file or tar file from https://github.com/TRIQS/triqs/releases/tag/1.4.2. - The version **1.4.2** is not compatible with the latest version of h5py (>=2.8.0). - If you encounter any problem, you can clone the repository and checkout **1.4.x** branch, which contains bug fixes. - We suppose that source files are located in *path_to_triqs_src* directory. - - #. In an empty directory, type the following command: - - .. code-block:: bash - - $ cmake -DCMAKE_INSTALL_PREFIX=path_to_triqs path_to_triqs_src - $ make - $ make test - $ make install - -#. You also need `DFTTools `_, which runs on the ``TRIQS`` library. - - .. note:: - - The current version in the GitHub repository is not compatible with ``TRIQS`` version 1.4.2. - You need to get old code that is compatible with 1.4.2. - - #. Clone the repository, and checkout commit **d005756**. - - .. code-block:: bash - - $ git clone git@github.com:TRIQS/dft_tools.git - $ cd dft_tools - $ git checkout d005756 - - #. To build the source files, make an empty directory, move into it, and then type the following command: - - .. code-block:: bash - - $ cmake -DTRIQS_PATH=path_to_triqs path_to_dft_tools - $ make - $ make test - $ make install diff --git a/doc/install_triqs21x.rst b/doc/install_triqs21x.rst deleted file mode 100644 index ff996c1d..00000000 --- a/doc/install_triqs21x.rst +++ /dev/null @@ -1,13 +0,0 @@ - -.. highlight:: bash - -.. _installation_triqs21x: - -Installation -============ - -#. First, please install `TRIQS `_ library following the instruction in the official documentation. - In the following, we assume that ``TRIQS`` is installed in directory *path_to_triqs*. - -#. Second, please install `DFTTools `_. - diff --git a/doc/tutorial/afm/afm.rst b/doc/tutorial/afm/afm.rst index 360a001f..ef2788fa 100644 --- a/doc/tutorial/afm/afm.rst +++ b/doc/tutorial/afm/afm.rst @@ -22,6 +22,8 @@ The complete input file is shown below: .. literalinclude:: square_afm.ini :language: ini +Note that ``/path/to/alps_cthyb`` for ``[impurity_solver] exec_path{str}`` parameter needs to be replaced with a full path to ``alps_cthyb`` executable in your environment. + Define lattice model --------------------------- diff --git a/doc/tutorial/afm/square_afm.ini b/doc/tutorial/afm/square_afm.ini index d8b59512..73ad94d2 100644 --- a/doc/tutorial/afm/square_afm.ini +++ b/doc/tutorial/afm/square_afm.ini @@ -16,7 +16,7 @@ fix_mu = True [impurity_solver] name = ALPS/cthyb-seg -exec_path{str} = /opt/ALPSCore-2.2.0/bin/alps_cthyb +exec_path{str} = /path/to/alps_cthyb cthyb.TEXT_OUTPUT{int} = 1 cthyb.MEASUREMENT_freq{int} = 1 MEASURE_gw{int} = 1 diff --git a/doc/tutorial/square/akw_ctseg.png b/doc/tutorial/square/akw_ctseg.png index 821ea2c0..5fc576f2 100644 Binary files a/doc/tutorial/square/akw_ctseg.png and b/doc/tutorial/square/akw_ctseg.png differ diff --git a/doc/tutorial/square/pomerol/post/akw.png b/doc/tutorial/square/pomerol/post/akw.png index 34cea24f..99e57a0a 100644 Binary files a/doc/tutorial/square/pomerol/post/akw.png and b/doc/tutorial/square/pomerol/post/akw.png differ diff --git a/doc/tutorial/square/pomerol/post/dos.png b/doc/tutorial/square/pomerol/post/dos.png index 1c45be78..7a659e3d 100644 Binary files a/doc/tutorial/square/pomerol/post/dos.png and b/doc/tutorial/square/pomerol/post/dos.png differ diff --git a/doc/tutorial/square/pomerol/post/square_akw.dat b/doc/tutorial/square/pomerol/post/square_akw.dat index 15dd835f..11b40a1a 100644 --- a/doc/tutorial/square/pomerol/post/square_akw.dat +++ b/doc/tutorial/square/pomerol/post/square_akw.dat @@ -1,242006 +1,242006 @@ -0.000000 -6.000000 0.147179 -0.000000 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+3.584924 5.370000 0.028254 +3.584924 5.400000 0.023284 +3.584924 5.430000 0.018326 +3.584924 5.460000 0.014425 +3.584924 5.490000 0.011583 +3.584924 5.520000 0.009539 +3.584924 5.550000 0.008053 +3.584924 5.580000 0.006950 +3.584924 5.610000 0.006114 +3.584924 5.640000 0.005467 +3.584924 5.670000 0.004955 +3.584924 5.700000 0.004543 +3.584924 5.730000 0.004207 +3.584924 5.760000 0.003928 +3.584924 5.790000 0.003693 +3.584924 5.820000 0.003494 +3.584924 5.850000 0.003322 +3.584924 5.880000 0.003174 +3.584924 5.910000 0.003044 +3.584924 5.940000 0.002930 +3.584924 5.970000 0.002828 +3.584924 6.000000 0.002738 diff --git a/doc/tutorial/square/pomerol/post/square_dos.dat b/doc/tutorial/square/pomerol/post/square_dos.dat index b80c1d5b..efa600cb 100644 --- a/doc/tutorial/square/pomerol/post/square_dos.dat +++ b/doc/tutorial/square/pomerol/post/square_dos.dat @@ -3,404 +3,404 @@ # [3] Total DOS of spin down # [4] PDOS of shell0,spin up,band0 # [5] PDOS of shell0,spin down,band0 --6.000000 0.023032 0.023939 0.023032 0.023939 --5.970000 0.023633 0.024588 0.023633 0.024588 --5.940000 0.024249 0.025250 0.024249 0.025250 --5.910000 0.024879 0.025924 0.024879 0.025924 --5.880000 0.025523 0.026611 0.025523 0.026611 --5.850000 0.026180 0.027307 0.026180 0.027307 --5.820000 0.026851 0.028014 0.026851 0.028014 --5.790000 0.027534 0.028730 0.027534 0.028730 --5.760000 0.028230 0.029453 0.028230 0.029453 --5.730000 0.028936 0.030183 0.028936 0.030183 --5.700000 0.029653 0.030918 0.029653 0.030918 --5.670000 0.030379 0.031656 0.030379 0.031656 --5.640000 0.031114 0.032397 0.031114 0.032397 --5.610000 0.031856 0.033139 0.031856 0.033139 --5.580000 0.032605 0.033881 0.032605 0.033881 --5.550000 0.033358 0.034620 0.033358 0.034620 --5.520000 0.034115 0.035355 0.034115 0.035355 --5.490000 0.034875 0.036085 0.034875 0.036085 --5.460000 0.035635 0.036808 0.035635 0.036808 --5.430000 0.036396 0.037523 0.036396 0.037523 --5.400000 0.037154 0.038227 0.037154 0.038227 --5.370000 0.037909 0.038920 0.037909 0.038920 --5.340000 0.038660 0.039600 0.038660 0.039600 --5.310000 0.039404 0.040266 0.039404 0.040266 --5.280000 0.040141 0.040916 0.040141 0.040916 --5.250000 0.040869 0.041550 0.040869 0.041550 --5.220000 0.041586 0.042165 0.041586 0.042165 --5.190000 0.042291 0.042762 0.042291 0.042762 --5.160000 0.042984 0.043338 0.042984 0.043338 --5.130000 0.043662 0.043894 0.043662 0.043894 --5.100000 0.044325 0.044427 0.044325 0.044427 --5.070000 0.044971 0.044938 0.044971 0.044938 --5.040000 0.045600 0.045426 0.045600 0.045426 --5.010000 0.046210 0.045891 0.046210 0.045891 --4.980000 0.046801 0.046331 0.046801 0.046331 --4.950000 0.047372 0.046746 0.047372 0.046746 --4.920000 0.047921 0.047137 0.047921 0.047137 --4.890000 0.048449 0.047503 0.048449 0.047503 --4.860000 0.048955 0.047843 0.048955 0.047843 --4.830000 0.049437 0.048158 0.049437 0.048158 --4.800000 0.049897 0.048447 0.049897 0.048447 --4.770000 0.050332 0.048711 0.050332 0.048711 --4.740000 0.050743 0.048950 0.050743 0.048950 --4.710000 0.051130 0.049164 0.051130 0.049164 --4.680000 0.051492 0.049353 0.051492 0.049353 --4.650000 0.051828 0.049517 0.051828 0.049517 --4.620000 0.052139 0.049657 0.052139 0.049657 --4.590000 0.052423 0.049773 0.052423 0.049773 --4.560000 0.052682 0.049865 0.052682 0.049865 --4.530000 0.052914 0.049935 0.052914 0.049935 --4.500000 0.053120 0.049983 0.053120 0.049983 --4.470000 0.053299 0.050010 0.053299 0.050010 --4.440000 0.053450 0.050015 0.053450 0.050015 --4.410000 0.053575 0.050001 0.053575 0.050001 --4.380000 0.053673 0.049967 0.053673 0.049967 --4.350000 0.053744 0.049915 0.053744 0.049915 --4.320000 0.053787 0.049846 0.053787 0.049846 --4.290000 0.053803 0.049760 0.053803 0.049760 --4.260000 0.053793 0.049659 0.053793 0.049659 --4.230000 0.053755 0.049542 0.053755 0.049542 --4.200000 0.053692 0.049412 0.053692 0.049412 --4.170000 0.053602 0.049269 0.053602 0.049269 --4.140000 0.053487 0.049114 0.053487 0.049114 --4.110000 0.053347 0.048947 0.053347 0.048947 --4.080000 0.053183 0.048771 0.053183 0.048771 --4.050000 0.052995 0.048584 0.052995 0.048584 --4.020000 0.052785 0.048389 0.052785 0.048389 --3.990000 0.052554 0.048186 0.052554 0.048186 --3.960000 0.052303 0.047976 0.052303 0.047976 --3.930000 0.052034 0.047760 0.052034 0.047760 --3.900000 0.051747 0.047538 0.051747 0.047538 --3.870000 0.051444 0.047313 0.051444 0.047313 --3.840000 0.051127 0.047084 0.051127 0.047084 --3.810000 0.050798 0.046853 0.050798 0.046853 --3.780000 0.050459 0.046622 0.050459 0.046622 --3.750000 0.050110 0.046390 0.050110 0.046390 --3.720000 0.049755 0.046160 0.049755 0.046160 --3.690000 0.049396 0.045933 0.049396 0.045933 --3.660000 0.049033 0.045710 0.049033 0.045710 --3.630000 0.048670 0.045493 0.048670 0.045493 --3.600000 0.048308 0.045283 0.048308 0.045283 --3.570000 0.047951 0.045082 0.047951 0.045082 --3.540000 0.047599 0.044891 0.047599 0.044891 --3.510000 0.047255 0.044712 0.047255 0.044712 --3.480000 0.046921 0.044547 0.046921 0.044547 --3.450000 0.046600 0.044398 0.046600 0.044398 --3.420000 0.046294 0.044266 0.046294 0.044266 --3.390000 0.046006 0.044153 0.046006 0.044153 --3.360000 0.045737 0.044061 0.045737 0.044061 --3.330000 0.045491 0.043992 0.045491 0.043992 --3.300000 0.045270 0.043949 0.045270 0.043949 --3.270000 0.045076 0.043934 0.045076 0.043934 --3.240000 0.044913 0.043949 0.044913 0.043949 --3.210000 0.044783 0.043997 0.044783 0.043997 --3.180000 0.044690 0.044081 0.044690 0.044081 --3.150000 0.044638 0.044204 0.044638 0.044204 --3.120000 0.044629 0.044369 0.044629 0.044369 --3.090000 0.044669 0.044579 0.044669 0.044579 --3.060000 0.044761 0.044839 0.044761 0.044839 --3.030000 0.044910 0.045153 0.044910 0.045153 --3.000000 0.045122 0.045525 0.045122 0.045525 --2.970000 0.045402 0.045960 0.045402 0.045960 --2.940000 0.045757 0.046465 0.045757 0.046465 --2.910000 0.046193 0.047044 0.046193 0.047044 --2.880000 0.046718 0.047703 0.046718 0.047703 --2.850000 0.047341 0.048450 0.047341 0.048450 --2.820000 0.048070 0.049292 0.048070 0.049292 --2.790000 0.048915 0.050235 0.048915 0.050235 --2.760000 0.049885 0.051288 0.049885 0.051288 --2.730000 0.050991 0.052458 0.050991 0.052458 --2.700000 0.052243 0.053751 0.052243 0.053751 --2.670000 0.053651 0.055176 0.053651 0.055176 --2.640000 0.055225 0.056738 0.055225 0.056738 --2.610000 0.056973 0.058441 0.056973 0.058441 --2.580000 0.058899 0.060287 0.058899 0.060287 --2.550000 0.061006 0.062273 0.061006 0.062273 --2.520000 0.063285 0.064388 0.063285 0.064388 --2.490000 0.065717 0.066612 0.065717 0.066612 --2.460000 0.068261 0.068909 0.068261 0.068909 --2.430000 0.070851 0.071227 0.070851 0.071227 --2.400000 0.073395 0.073503 0.073395 0.073503 --2.370000 0.075790 0.075667 0.075790 0.075667 --2.340000 0.077953 0.077668 0.077953 0.077668 --2.310000 0.079867 0.079496 0.079867 0.079496 --2.280000 0.081615 0.081201 0.081615 0.081201 --2.250000 0.083364 0.082885 0.083364 0.082885 --2.220000 0.085283 0.084647 0.085283 0.084647 --2.190000 0.087383 0.086487 0.087383 0.086487 --2.160000 0.089330 0.088184 0.089330 0.088184 --2.130000 0.090361 0.089220 0.090361 0.089220 --2.100000 0.089519 0.088880 0.089519 0.088880 --2.070000 0.086287 0.086626 0.086287 0.086626 --2.040000 0.081169 0.082570 0.081169 0.082570 --2.010000 0.075544 0.077606 0.075544 0.077606 --1.980000 0.070941 0.073021 0.070941 0.073021 --1.950000 0.068539 0.070019 0.068539 0.070019 --1.920000 0.069215 0.069574 0.069215 0.069574 --1.890000 0.073885 0.072625 0.073885 0.072625 --1.860000 0.083759 0.080389 0.083759 0.080389 --1.830000 0.099846 0.094335 0.099846 0.094335 --1.800000 0.119619 0.114195 0.119619 0.114195 --1.770000 0.131095 0.131138 0.131095 0.131138 --1.740000 0.123644 0.128635 0.123644 0.128635 --1.710000 0.109691 0.111853 0.109691 0.111853 --1.680000 0.105820 0.102263 0.105820 0.102263 --1.650000 0.119063 0.110720 0.119063 0.110720 --1.620000 0.152814 0.143821 0.152814 0.143821 --1.590000 0.196826 0.200439 0.196826 0.200439 --1.560000 0.205852 0.224965 0.205852 0.224965 --1.530000 0.168793 0.178025 0.168793 0.178025 --1.500000 0.131819 0.130149 0.131819 0.130149 --1.470000 0.112828 0.107744 0.112828 0.107744 --1.440000 0.109058 0.104641 0.109058 0.104641 --1.410000 0.115017 0.113312 0.115017 0.113312 --1.380000 0.124491 0.125433 0.124491 0.125433 --1.350000 0.132540 0.134769 0.132540 0.134769 --1.320000 0.137248 0.139728 0.137248 0.139728 --1.290000 0.137812 0.139557 0.137812 0.139557 --1.260000 0.134455 0.134951 0.134455 0.134951 --1.230000 0.128726 0.128176 0.128726 0.128176 --1.200000 0.122303 0.121160 0.122303 0.121160 --1.170000 0.116262 0.114911 0.116262 0.114911 --1.140000 0.111139 0.109841 0.111139 0.109841 --1.110000 0.107152 0.106058 0.107152 0.106058 --1.080000 0.104338 0.103516 0.104338 0.103516 --1.050000 0.102628 0.102088 0.102628 0.102088 --1.020000 0.101897 0.101611 0.101897 0.101611 --0.990000 0.101995 0.101918 0.101995 0.101918 --0.960000 0.102773 0.102852 0.102773 0.102852 --0.930000 0.104090 0.104276 0.104090 0.104276 --0.900000 0.105827 0.106076 0.105827 0.106076 --0.870000 0.107874 0.108151 0.107874 0.108151 --0.840000 0.110137 0.110410 0.110137 0.110410 --0.810000 0.112518 0.112766 0.112518 0.112766 --0.780000 0.114915 0.115120 0.114915 0.115120 --0.750000 0.117212 0.117363 0.117212 0.117363 --0.720000 0.119282 0.119376 0.119282 0.119376 --0.690000 0.120998 0.121041 0.120998 0.121041 --0.660000 0.122263 0.122270 0.122263 0.122270 --0.630000 0.123044 0.123033 0.123044 0.123033 --0.600000 0.123403 0.123396 0.123403 0.123396 --0.570000 0.123511 0.123521 0.123511 0.123521 --0.540000 0.123624 0.123655 0.123624 0.123655 --0.510000 0.124028 0.124075 0.124028 0.124075 --0.480000 0.124990 0.125040 0.124990 0.125040 --0.450000 0.126702 0.126741 0.126702 0.126741 --0.420000 0.129250 0.129266 0.129250 0.129266 --0.390000 0.132602 0.132591 0.132602 0.132591 --0.360000 0.136626 0.136591 0.136626 0.136591 --0.330000 0.141146 0.141093 0.141146 0.141093 --0.300000 0.146028 0.145964 0.146028 0.145964 --0.270000 0.151274 0.151204 0.151274 0.151204 --0.240000 0.157062 0.156987 0.157062 0.156987 --0.210000 0.163688 0.163610 0.163688 0.163610 --0.180000 0.171425 0.171350 0.171425 0.171350 --0.150000 0.180336 0.180280 0.180336 0.180280 --0.120000 0.190111 0.190094 0.190111 0.190094 --0.090000 0.199956 0.199992 0.199956 0.199992 --0.060000 0.208621 0.208713 0.208621 0.208713 --0.030000 0.214645 0.214775 0.214645 0.214775 -0.000000 0.216814 0.216946 0.216814 0.216946 -0.030000 0.214649 0.214745 0.214649 0.214745 -0.060000 0.208628 0.208664 0.208628 0.208664 -0.090000 0.199964 0.199938 0.199964 0.199938 -0.120000 0.190118 0.190049 0.190118 0.190049 -0.150000 0.180341 0.180251 0.180341 0.180251 -0.180000 0.171427 0.171337 0.171427 0.171337 -0.210000 0.163690 0.163610 0.163690 0.163610 -0.240000 0.157063 0.156997 0.157063 0.156997 -0.270000 0.151274 0.151222 0.151274 0.151222 -0.300000 0.146028 0.145989 0.146028 0.145989 -0.330000 0.141146 0.141125 0.141146 0.141125 -0.360000 0.136626 0.136629 0.136626 0.136629 -0.390000 0.132602 0.132630 0.132602 0.132630 -0.420000 0.129251 0.129302 0.129251 0.129302 -0.450000 0.126705 0.126767 0.126705 0.126767 -0.480000 0.124994 0.125055 0.124994 0.125055 -0.510000 0.124032 0.124079 0.124032 0.124079 -0.540000 0.123626 0.123653 0.123626 0.123653 -0.570000 0.123512 0.123520 0.123512 0.123520 -0.600000 0.123402 0.123403 0.123402 0.123403 -0.630000 0.123042 0.123054 0.123042 0.123054 -0.660000 0.122263 0.122304 0.122263 0.122304 -0.690000 0.121001 0.121086 0.121001 0.121086 -0.720000 0.119290 0.119423 0.119290 0.119423 -0.750000 0.117229 0.117403 0.117229 0.117403 -0.780000 0.114942 0.115144 0.114942 0.115144 -0.810000 0.112556 0.112765 0.112556 0.112765 -0.840000 0.110186 0.110379 0.110186 0.110379 -0.870000 0.107934 0.108082 0.107934 0.108082 -0.900000 0.105895 0.105968 0.105895 0.105968 -0.930000 0.104166 0.104128 0.104166 0.104128 -0.960000 0.102850 0.102667 0.102850 0.102667 -0.990000 0.102069 0.101706 0.102069 0.101706 -1.020000 0.101957 0.101388 0.101957 0.101388 -1.050000 0.102663 0.101882 0.102663 0.101882 -1.080000 0.104334 0.103364 0.104334 0.103364 -1.110000 0.107095 0.106007 0.107095 0.106007 -1.140000 0.111016 0.109945 0.111016 0.109945 -1.170000 0.116066 0.115219 0.116066 0.115219 -1.200000 0.122042 0.121698 0.122042 0.121698 -1.230000 0.128431 0.128916 0.128431 0.128916 -1.260000 0.134196 0.135745 0.134196 0.135745 -1.290000 0.137690 0.140085 0.137690 0.140085 -1.320000 0.137328 0.139677 0.137328 0.139677 -1.350000 0.132798 0.134117 0.132798 0.134117 -1.380000 0.124845 0.124311 0.124845 0.124311 -1.410000 0.115271 0.112276 0.115271 0.112276 -1.440000 0.108929 0.104743 0.108929 0.104743 -1.470000 0.112163 0.109675 0.112163 0.109675 -1.500000 0.130702 0.134010 0.130702 0.134010 -1.530000 0.167965 0.181492 0.167965 0.181492 -1.560000 0.207045 0.220932 0.207045 0.220932 -1.590000 0.199150 0.193545 0.199150 0.193545 -1.620000 0.153653 0.141864 0.153653 0.141864 -1.650000 0.118694 0.111817 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+1.707107 0.967661 0.000000 0.967661 0.000000 diff --git a/examples/square_bse/run.sh b/examples/square_bse/run.sh index ad0b9312..098752b2 100755 --- a/examples/square_bse/run.sh +++ b/examples/square_bse/run.sh @@ -73,7 +73,7 @@ echo "" $BSE_DIR/bin/misc/print_latest_commit.sh # Generate q_path.dat -python $BSE_DIR/python/bse_tools/gen_qpath.py ${seedname}.h5 ../qpath.in +python3 $BSE_DIR/python/bse_tools/gen_qpath.py ${seedname}.h5 ../qpath.in check_status # Plot input to BSE @@ -81,17 +81,17 @@ $BSE_DIR/python/plot/plot_bse_input.py check_status # BSE -python $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat +python3 $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat check_status -python $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_eigen.dat -python $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chi0q_eigen.dat --mode='chi0' +python3 $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_eigen.dat +python3 $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chi0q_eigen.dat --mode='chi0' # RPA -python $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat -t 'rpa' +python3 $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat -t 'rpa' check_status -python $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_rpa_eigen.dat --mode='rpa' +python3 $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_rpa_eigen.dat --mode='rpa' # RRPA -python $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat -t 'rrpa' +python3 $BSE_DIR/python/bse_tools/bse_tool.py -s BSE -i dmft_bse.h5 -q q_path.dat -t 'rrpa' check_status -python $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_rrpa_eigen.dat --mode='rrpa' +python3 $BSE_DIR/python/bse_tools/plot_chiq_path.py q_path.dat chiq_rrpa_eigen.dat --mode='rrpa' diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt deleted file mode 100644 index eeb048eb..00000000 --- a/python/CMakeLists.txt +++ /dev/null @@ -1,29 +0,0 @@ -# where will the python end up in triqs? -set(python_destination dcore) - -# site_customize for build -set(package_name "dcore") -configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY) - -# Install path -install(DIRECTORY ${CMAKE_SOURCE_DIR}/python/ DESTINATION - ${DCORE_SITE_PACKAGES}/dcore FILES_MATCHING PATTERN *.py) - -# Copy all Python files for ctest into a build directory -file(GLOB_RECURSE all_py_files RELATIVE ${CMAKE_SOURCE_DIR}/python *.py) -add_custom_command(OUTPUT ${CMAKE_BINARY_DIR}/py_source.tar - COMMAND ${CMAKE_COMMAND} -E tar cf ${CMAKE_BINARY_DIR}/py_source.tar ${all_py_files} WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} - COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/python/dcore - COMMAND ${CMAKE_COMMAND} -E chdir ${CMAKE_BINARY_DIR}/python/dcore tar xf ${CMAKE_BINARY_DIR}/py_source.tar - COMMAND ${CMAKE_COMMAND} -E remove ${CMAKE_BINARY_DIR}/py_source.tar - DEPENDS ${all_py_files} -) - -add_custom_target(copy_tar_py ALL DEPENDS ${CMAKE_BINARY_DIR}/py_source.tar) - -configure_file(mpi_command.py.in ${CMAKE_CURRENT_BINARY_DIR}/dcore/mpi_command.py @ONLY) -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/dcore/mpi_command.py DESTINATION ${DCORE_SITE_PACKAGES}/dcore) - -# add version file -configure_file(version.py.in version.py) -install(FILES ${CMAKE_CURRENT_BINARY_DIR}/version.py DESTINATION ${DCORE_SITE_PACKAGES}/dcore) diff --git a/python/converters/README b/python/converters/README deleted file mode 100644 index 12bb533f..00000000 --- a/python/converters/README +++ /dev/null @@ -1,4 +0,0 @@ -The three files in this directory were imported from https://github.com/TRIQS/dft_tools/tree/master/python/converters. (d00575632c4c0aa0fd2ca6f09c) - -Differences from the original files: -* Removed mpi diff --git a/python/converters/__init__.py b/python/converters/__init__.py deleted file mode 100644 index 76e15a13..00000000 --- a/python/converters/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -from . import hk_converter -from . import wannier90_converter diff --git a/python/dft_tools_compat.py b/python/dft_tools_compat.py deleted file mode 100644 index af4530ac..00000000 --- a/python/dft_tools_compat.py +++ /dev/null @@ -1,12 +0,0 @@ -from pytriqs import version - -major_version = int(version.version.split('.')[0]) - -if major_version == 1: - from pytriqs.applications.dft.sumk_dft import SumkDFT - from pytriqs.applications.dft.sumk_dft_tools import SumkDFTTools -elif major_version == 2: - from triqs_dft_tools.sumk_dft import SumkDFT - from triqs_dft_tools.sumk_dft_tools import SumkDFTTools -else: - raise RuntimeError("Unknown triqs major version!") diff --git a/python/impurity_solvers/triqs_hubbard_I_impl.py b/python/impurity_solvers/triqs_hubbard_I_impl.py deleted file mode 100644 index 13fcd34c..00000000 --- a/python/impurity_solvers/triqs_hubbard_I_impl.py +++ /dev/null @@ -1,364 +0,0 @@ -# -# DCore -- Integrated DMFT software for correlated electrons -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -# This code is partly from the TRIQS (Toolbox for Research on Interacting Quantum Systems). - -from __future__ import print_function - -import argparse -import copy -import sys -import os -import numpy - -from pytriqs.archive.hdf_archive import HDFArchive -import pytriqs.utility.mpi as mpi - -from .base import make_h_int, SolverBase -from ..tools import convert_to_built_in_scalar_type - -from types import * -from pytriqs.operators.util.U_matrix import * -from ..pytriqs_gf_compat import * -from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_I import gf_hi_fullu, sigma_atomic_fullu -import pytriqs.utility.mpi as mpi -from itertools import izip -import numpy -import copy - -class Solver: - """ - Hubbard I Solver - """ - - # initialisation: - def __init__(self, beta, norb, n_msb=1025, use_spin_orbit=False, nmoments=5): - - self.name = "Hubbard I" - self.beta = beta - self.Nmsb = n_msb - self.UseSpinOrbit = use_spin_orbit - self.Converged = False - self.Nspin = 2 - self.Nmoments = nmoments - self.Nlm = norb - - if use_spin_orbit: - # no blocks! - self.gf_struct = [('ud', range(2*self.Nlm))] - else: - # up/down blocks: - self.gf_struct = [('up', range(self.Nlm)), ('down', range(self.Nlm))] - - # construct Greens functions: - self.a_list = [a for a, al in self.gf_struct] - - def glist(): - return [GfImFreq(indices=ind, beta=self.beta, n_points=self.Nmsb) for blc, ind in self.gf_struct] - self.G_iw = BlockGf(name_list=self.a_list, block_list=glist(), make_copies=False) - self.G_Old = self.G_iw.copy() - self.G0_iw = self.G_iw.copy() - self.Sigma_iw = self.G_iw.copy() - self.Sigma_Old = self.G_iw.copy() - - # prepare self.ealmat - self.ealmat = numpy.zeros([self.Nlm*self.Nspin, self.Nlm*self.Nspin], numpy.complex_) - - # Define Atomic Levels Dictionary according to the GF Bloc Structure - self.Eff_Atomic_Levels = {} - for a, al in self.gf_struct: - if self.UseSpinOrbit: - self.Eff_Atomic_Levels[a] = numpy.zeros([self.Nlm*2, self.Nlm*2], numpy.complex_) - else: - self.Eff_Atomic_Levels[a] = numpy.zeros([self.Nlm, self.Nlm], numpy.complex_) - - def solve(self, u_mat, verbosity=0, test_convergence=0.0001, n_lev=0, remove_split=False): - """Calculation of the impurity Greens function using Hubbard-I""" - - if self.Converged: - mpi.report("Solver %(name)s has already converged: SKIPPING" % self.__dict__) - return - - if mpi.is_master_node(): - my_verbosity = verbosity - else: - my_verbosity = 0 - - # self.Nmoments = 5 - - u_para, u_antipara = reduce_4index_to_2index(u_mat) - - mesh = [x for x in self.G_iw.mesh] - zmsb = numpy.array([x for x in mesh], numpy.complex_) - - # for the tails: - tailtempl = {} - for sig, g in self.G_iw: - tailtempl[sig] = copy.deepcopy(g.tail) - for i in range(9): - tailtempl[sig][i] *= 0.0 - - # self.__save_eal('eal.dat', iteration_number) - - mpi.report("Starting Fortran solver %(name)s" % self.__dict__) - - self.Sigma_Old <<= self.Sigma_iw - self.G_Old <<= self.G_iw - - # call the fortran solver: - temp = 1.0/self.beta - gf = numpy.zeros((self.Nspin*self.Nlm, self.Nspin*self.Nlm, len(zmsb)), numpy.complex_) - tail = [numpy.zeros((self.Nspin*self.Nlm, self.Nspin*self.Nlm), numpy.complex_) for i in range(self.Nmoments)] - atocc = 0.0 - atmag = 0.0 - if mpi.is_master_node(): - gf, tail, atocc, atmag = gf_hi_fullu(e0f=self.ealmat, ur=u_mat, umn=u_para, ujmn=u_antipara, - zmsb=zmsb, nmom=self.Nmoments, ns=self.Nspin, temp=temp, - verbosity=my_verbosity, remove_split=remove_split, - nlev_cf=n_lev) - gf = mpi.bcast(gf) - tail = mpi.bcast(tail) - atocc = mpi.bcast(atocc) - atmag = mpi.bcast(atmag) - - # self.sig = sigma_atomic_fullu(gf=self.gf, e0f=self.eal, zmsb=self.zmsb, ns=self.Nspin, nlm=self.Nlm) - - if my_verbosity == 0: - # No fortran output, so give basic results here - mpi.report("Atomic occupancy in Hubbard I Solver : %s" % atocc) - mpi.report("Atomic magn. mom. in Hubbard I Solver : %s" % atmag) - - # transfer the data to the GF class: - if self.UseSpinOrbit: - nlmtot = self.Nlm*2 # only one block in this case! - else: - nlmtot = self.Nlm - - g_trans = {} - isp = -1 - for a, al in self.gf_struct: - isp += 1 - g_trans[a] = numpy.array( - gf[isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot, :]).transpose((2, 0, 1)).copy() - for i in range(min(self.Nmoments, 8)): - tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot] - - def glist(): - return [GfImFreq(indices=ind, beta=self.beta, n_points=self.Nmsb) for blc, ind in self.gf_struct] - self.G_iw = BlockGf(name_list=self.a_list, block_list=glist(), make_copies=False) - - self.__copy_gf(self.G_iw, g_trans, tailtempl) - - # Self energy: - self.G0_iw <<= iOmega_n - - eal0 = [self.ealmat[isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot)] - self.G0_iw -= eal0 - self.Sigma_iw <<= self.G0_iw - inverse(self.G_iw) - - # invert G0 - self.G0_iw.invert() - - def test_distance(gf1, gf2, dist): - def f(gf01, gf02): - # print abs(G1.data - G2.data) - dist_gf = max(abs(gf01.data - gf02.data).flatten()) - abs_gf = max(abs(gf01.data).flatten()) - return dist_gf <= abs_gf*dist - return reduce(lambda x1, y1: x1 and y1, [f(g1, g2) for (i1, g1), (i2, g2) in izip(gf1, gf2)]) - - mpi.report("\nChecking Sigma for convergence...\nUsing tolerance %s" % test_convergence) - self.Converged = test_distance(self.Sigma_iw, self.Sigma_Old, test_convergence) - - if self.Converged: - mpi.report("Solver HAS CONVERGED") - else: - mpi.report("Solver has not yet converged") - - def gf_realomega(self, ommin, ommax, n_om, u_mat, verbosity=0, broadening=0.01, n_lev=0, remove_split=False): - """Calculates the GF and spectral function on the real axis.""" - - delta_om = (ommax-ommin)/(1.0*(n_om-1)) - - omega = numpy.zeros([n_om], numpy.complex_) - - u_para, u_antipara = reduce_4index_to_2index(u_mat) - - for i in range(n_om): - omega[i] = ommin + delta_om * i + 1j * broadening - - tailtempl = {} - for sig, g in self.G_iw: - tailtempl[sig] = copy.deepcopy(g.tail) - for i in range(9): - tailtempl[sig][i] *= 0.0 - - temp = 1.0/self.beta - gf = numpy.zeros((self.Nspin*self.Nlm, self.Nspin*self.Nlm, len(omega)), numpy.complex_) - tail = [numpy.zeros((self.Nspin*self.Nlm, self.Nspin*self.Nlm), numpy.complex_) for i in range(self.Nmoments)] - if mpi.is_master_node(): - gf, tail, atocc, atmag = gf_hi_fullu(e0f=self.ealmat, ur=u_mat, umn=u_para, ujmn=u_antipara, - zmsb=omega, nmom=self.Nmoments, ns=self.Nspin, temp=temp, - verbosity=verbosity, remove_split=remove_split, nlev_cf=n_lev) - gf = mpi.bcast(gf) - tail = mpi.bcast(tail) - - # transfer the data to the GF class: - if self.UseSpinOrbit: - nlmtot = self.Nlm*2 # only one block in this case! - else: - nlmtot = self.Nlm - - g_trans = {} - isp = -1 - for a, al in self.gf_struct: - isp += 1 - g_trans[a] = numpy.array( - gf[isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot, :]).transpose((2, 0, 1)).copy() - for i in range(min(self.Nmoments, 8)): - tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot] - - def glist(): - return [GfReFreq(indices=ind, window=(ommin, ommax), n_points=n_om) for blc, ind in self.gf_struct] - self.G_w = BlockGf(name_list=self.a_list, block_list=glist(), make_copies=False) - - self.__copy_gf(self.G_w, g_trans, tailtempl) - - # Self energy: - self.G0_w = self.G_w.copy() - self.Sigma_w = self.G_w.copy() - self.G0_w <<= Omega + 1j*broadening - - eal0 = [self.ealmat[isp*nlmtot:(isp+1)*nlmtot, isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot)] - self.G0_w -= eal0 - self.Sigma_w <<= self.G0_w - inverse(self.G_w) - self.Sigma_w.note = 'ReFreq' # This is important for the put_Sigma routine!!! - - # sigmamat = sigma_atomic_fullu(gf = gf, e0f = self.ealmat, zmsb = omega, nlm = self.Nlm, ns = self.Nspin) - - # return omega, gf, sigmamat - - def __save_eal(self, filename, it): - if mpi.is_master_node(): - f = open(filename, 'a') - f.write('\neff. atomic levels, Iteration %s\n' % it) - for i in range(self.Nlm*self.Nspin): - for j in range(self.Nlm*self.Nspin): - f.write("%10.6f %10.6f " % (self.ealmat[i, j].real, self.ealmat[i, j].imag)) - f.write("\n") - f.close() - - def __copy_gf(self, gf, data, tail): - """ Copies data and tail to Gf object GF """ - for s, g in gf: - g.data[:, :, :] = data[s][:, :, :] - for imom in range(1, min(self.Nmoments, 8)): - g.tail.data[1+imom, :, :] = tail[s][imom] - - def set_atomic_levels(self, eal): - """ Helps to set correctly the variables for the atomic levels from a dictionary.""" - - assert (type(eal) == DictType), "Give a dictionary to set_atomic_levels!" - - cnt = 0 - self.ealmat[:, :] *= 0.0 - - if self.UseSpinOrbit: - self.Eff_Atomic_Levels["ud"] = copy.deepcopy(eal["ud"]) - - for ii in range(self.Nlm*2): - for jj in range(self.Nlm*2): - self.ealmat[ii, jj] = self.Eff_Atomic_Levels["ud"][ii, jj] - - else: - for ind in ["up", "down"]: - self.Eff_Atomic_Levels[ind] = copy.deepcopy(eal[ind]) - - for ii in range(self.Nlm): - for jj in range(self.Nlm): - self.ealmat[cnt*self.Nlm + ii, cnt*self.Nlm + jj] = self.Eff_Atomic_Levels[ind][ii, jj] - cnt += 1 - - -# for ind in eal: -# self.Eff_Atomic_Levels[ind] = copy.deepcopy(eal[ind]) -# -# if self.UseSpinOrbit: -# for ii in range(self.Nlm*2): -# for jj in range(self.Nlm*2): -# self.ealmat[ii, jj] = self.Eff_Atomic_Levels[ind][ii, jj] -# else: -# for ii in range(self.Nlm): -# for jj in range(self.Nlm): -# self.ealmat[cnt*self.Nlm + ii, cnt*self.Nlm + jj] = self.Eff_Atomic_Levels[ind][ii, jj] -# -# cnt += 1 - -def main(input_file, output_file): - """ - Solve the impurity problem. - """ - - with HDFArchive(os.path.abspath(input_file), 'r') as h: - rot = h['rot'] if 'rot' in h else None - beta = h['beta'] - gf_struct = h['gf_struct'] - u_mat = h['u_mat'] - n_iw = h['n_iw'] - G0_iw = h['G0_iw'] - params = h['params'] - - use_spin_orbit = len(gf_struct) == 1 - - # Create a working horse - norb = int(u_mat.shape[0]/2) - S = Solver(beta=beta, norb=norb, n_msb=n_iw, use_spin_orbit=use_spin_orbit) - eal = {} - for bname, gf in G0_iw: - eal[bname] = numpy.array(gf.tail[2]) - S.set_atomic_levels(eal) - umat2 = u_mat[0:norb, 0:norb, 0:norb, 0:norb] - #print("debug", umat2) - #print("eal", eal) - S.solve(u_mat=numpy.real(umat2), verbosity=True) - - calc_Sigma_w = 'calc_Sigma_w' in params and params['calc_Sigma_w'] - - if calc_Sigma_w: - mesh = (params['omega_min'], params['omega_max'], params['n_omega']) - S.gf_realomega(ommin=params['omega_min'], ommax=params['omega_max'], n_om=params['n_omega'], - u_mat=numpy.real(umat2)) - - # Save results - if mpi.is_master_node(): - with HDFArchive(os.path.abspath(output_file), 'w') as h: - h['Sigma_iw'] = S.Sigma_iw - h['Gimp_iw'] = S.G_iw - if calc_Sigma_w: - h['Sigma_w'] = S.Sigma_w - -if __name__ == '__main__': - try: - parser = argparse.ArgumentParser(description='Wrapper program for TRIQS/hubbard-I') - parser.add_argument('input_file') - parser.add_argument('output_file') - args = parser.parse_args() - main(args.input_file, args.output_file) - except Exception as e: - import traceback - traceback.print_exc() - print("Unexpected error:", e) - sys.exit(1) diff --git a/python/mpi_command.py.in b/python/mpi_command.py.in deleted file mode 100644 index 6b99820e..00000000 --- a/python/mpi_command.py.in +++ /dev/null @@ -1 +0,0 @@ -default_mpi_command = "@MPIEXEC@" diff --git a/python/pytriqs_gf_compat.py b/python/pytriqs_gf_compat.py deleted file mode 100644 index c86653fc..00000000 --- a/python/pytriqs_gf_compat.py +++ /dev/null @@ -1,10 +0,0 @@ -from pytriqs import version - -triqs_major_version = int(version.version.split('.')[0]) - -if triqs_major_version == 1: - from pytriqs.gf.local import * -elif triqs_major_version == 2: - from pytriqs.gf import * -else: - raise RuntimeError("Unknown triqs major version!") diff --git a/python/wannier90_model.py b/python/wannier90_model.py deleted file mode 100644 index 142b14ef..00000000 --- a/python/wannier90_model.py +++ /dev/null @@ -1,113 +0,0 @@ -# -# DCore -- Integrated DMFT software for correlated electrons -# Copyright (C) 2017 The University of Tokyo -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -from __future__ import print_function - -import argparse -import numpy -import sys -import re - -from converters.wannier90_converter import Wannier90Converter -from pytriqs.archive import HDFArchive -import pytriqs.utility.mpi as mpi - -def __generate_wannier90_model(seedname, ncor, norb, n_k, kvec): - """ - Compute hopping etc. for A(k,w) of Wannier90 - - Parameters - ---------- - seedname : str - ncor : int - norb : int - n_k : integer - Number of k points - kvec : float array - k-points where A(k,w) is computed - - Returns - ------- - hopping : complex - k-dependent one-body Hamiltonian - n_orbitals : integer - Number of orbitals at each k. It does not depend on k - proj_mat : complex - Projection onto each correlated orbitals - """ - n_spin = 1 - norb_list = re.findall(r'\d+', norb) - norb = [int(norb_list[icor]) for icor in range(ncor)] - # - if mpi.is_master_node(): - print(" ncor = ", ncor) - for i in range(ncor): - print(" norb[{0}] = {1}".format(i, norb[i])) - # - # Read hopping in the real space from the Wannier90 output - # - w90c = Wannier90Converter(seedname=seedname) - nr, rvec, rdeg, nwan, hamr = w90c.read_wannier90hr(seedname+"_hr.dat") - # - # Fourier transformation of the one-body Hamiltonian - # - n_orbitals = numpy.ones([n_k, n_spin], numpy.int) * nwan - hopping = numpy.zeros([n_k, n_spin, numpy.max(n_orbitals), numpy.max(n_orbitals)], numpy.complex_) - for ik in range(n_k): - for ir in range(nr): - rdotk = numpy.dot(kvec[ik, :], rvec[ir, :]) - factor = (numpy.cos(rdotk) + 1j * numpy.sin(rdotk)) / float(rdeg[ir]) - hopping[ik, 0, :, :] += factor * hamr[ir][:, :] - # - # proj_mat is (norb*norb) identities at each correlation shell - # - proj_mat = numpy.zeros([n_k, n_spin, ncor, numpy.max(norb), numpy.max(n_orbitals)], numpy.complex_) - iorb = 0 - for icor in range(ncor): - proj_mat[:, :, icor, 0:norb[icor], iorb:iorb + norb[icor]] = numpy.identity(norb[icor], numpy.complex_) - iorb += norb[icor] - - return hopping, n_orbitals, proj_mat - - -if __name__ == '__main__': - try: - parser = argparse.ArgumentParser( - description='Internal program for launching Wannier90Converter') - parser.add_argument('input_file') - parser.add_argument('output_file') - args = parser.parse_args() - - with HDFArchive(args.input_file, 'r') as h: - seedname = h['seedname'] - ncor = h['ncor'] - norb = h['norb'] - n_k = h['n_k'] - kvec = h['kvec'] - - hopping, n_orbitals, proj_mat = __generate_wannier90_model(seedname, ncor, norb, n_k, kvec) - - with HDFArchive(args.output_file, 'w') as h: - h['hopping'] = hopping - h['n_orbitals'] = n_orbitals - h['proj_mat'] = proj_mat - - except Exception as e: - print("Unexpected error:", e) - import traceback - traceback.print_exc() - sys.exit(1) diff --git a/setup.py b/setup.py new file mode 100644 index 00000000..d2616dee --- /dev/null +++ b/setup.py @@ -0,0 +1,68 @@ +""" +Setup script for irbasis_x +""" +from setuptools import setup, find_packages + +VERSION = '3.0.0b1' +REPO_URL = "https://github.com/issp-center-dev/DCore.git" +LONG_DESCRIPTION = "" + +setup( + name='dcore', + version=VERSION, + + description='DMFT software for CORrelated Electrons', + #long_description=LONG_DESCRIPTION, + #long_description_content_type='text/markdown', + keywords=' '.join([ + 'condensed-matter', + 'dmft', + ]), + classifiers=[ + 'Development Status :: 5 - Stable', + 'Intended Audience :: Science/Research', + 'Intended Audience :: Developers', + 'Topic :: Scientific/Engineering :: Physics', + 'Programming Language :: Python :: 3', + ], + + url=REPO_URL, + author=', '.join([ + 'H. Shinaoka', + 'J. Otsuki', + 'K. Yoshimi', + 'M. Kawamura', + 'N. Takemori', + 'Y. Motoyama' + ]), + author_email='h.shinaoka@gmail.com', + + python_requires='>=3, <4', + install_requires=[ + 'numpy', + 'scipy', + 'h5py', + ], + extras_require={ + 'dev': ['pytest', 'sphinx', 'matplotlib', 'wild_sphinx_theme'], + }, + + setup_requires=[ + 'numpy', + 'scipy', + ], + + package_dir={'': 'src'}, + packages=find_packages(where='src'), + entry_points={ + "console_scripts": [ + "dcore_pre = dcore.dcore_pre:run", + "dcore = dcore.dcore:run", + "dcore_post = dcore.dcore_post:run", + "dcore_check = dcore.dcore_check:run", + "dcore_bse = dcore.dcore_bse:run", + ] + }, + + zip_safe=False, + ) diff --git a/shells/CMakeLists.txt b/shells/CMakeLists.txt deleted file mode 100644 index 1454a7e5..00000000 --- a/shells/CMakeLists.txt +++ /dev/null @@ -1,8 +0,0 @@ -set(EXEC_NAMES dcore_pre dcore dcore_post dcore_check dcore_bse) - -foreach(exec IN LISTS EXEC_NAMES) - message(STATUS ${exec}) - configure_file(${exec}.bash.in ${exec}) - install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${exec} DESTINATION bin - PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE) -endforeach() diff --git a/shells/dcore.bash.in b/shells/dcore.bash.in deleted file mode 100644 index 20fb27fe..00000000 --- a/shells/dcore.bash.in +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -export PYTHONPATH=@DCORE_DEP_PYTHONPATH@:$PYTHONPATH - -@PYTHON_INTERPRETER@ -m dcore.dcore $@ diff --git a/shells/dcore_bse.bash.in b/shells/dcore_bse.bash.in deleted file mode 100644 index 09e06fae..00000000 --- a/shells/dcore_bse.bash.in +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -export PYTHONPATH=@DCORE_DEP_PYTHONPATH@:$PYTHONPATH - -@PYTHON_INTERPRETER@ -m dcore.dcore_bse $@ diff --git a/shells/dcore_check.bash.in b/shells/dcore_check.bash.in deleted file mode 100644 index f3004e87..00000000 --- a/shells/dcore_check.bash.in +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -export PYTHONPATH=@DCORE_DEP_PYTHONPATH@:$PYTHONPATH - -@PYTHON_INTERPRETER@ -m dcore.dcore_check $@ diff --git a/shells/dcore_post.bash.in b/shells/dcore_post.bash.in deleted file mode 100644 index 17f88ad3..00000000 --- a/shells/dcore_post.bash.in +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -export PYTHONPATH=@DCORE_DEP_PYTHONPATH@:$PYTHONPATH - -@PYTHON_INTERPRETER@ -m dcore.dcore_post $@ diff --git a/shells/dcore_pre.bash.in b/shells/dcore_pre.bash.in deleted file mode 100644 index 5b8a073a..00000000 --- a/shells/dcore_pre.bash.in +++ /dev/null @@ -1,5 +0,0 @@ -#!/bin/bash - -export PYTHONPATH=@DCORE_DEP_PYTHONPATH@:$PYTHONPATH - -@PYTHON_INTERPRETER@ -m dcore.dcore_pre $@ diff --git a/python/__init__.py b/src/dcore/__init__.py similarity index 78% rename from python/__init__.py rename to src/dcore/__init__.py index 5fd5df0d..06ce1408 100644 --- a/python/__init__.py +++ b/src/dcore/__init__.py @@ -15,10 +15,5 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from dmft_core import DMFTCoreSolver -#from symmetry import Symmetry -#from block_structure import BlockStructure -#from sumk_dft_tools import SumkDFTTools -#from converters import * -# -__all__ = ['DMFTCoreSolver'] + +from .version import version as __version__ \ No newline at end of file diff --git a/src/dcore/converters/README b/src/dcore/converters/README new file mode 100644 index 00000000..d8a006b3 --- /dev/null +++ b/src/dcore/converters/README @@ -0,0 +1,9 @@ +The three files in this directory were imported from +https://github.com/TRIQS/dft_tools.git (commit 5f658e93c39fac2350c9d8b3fc15dc0fcced5fb2). + + +Differences from the original files: +* Removed mpi + + +TODO: merge changes to TRIQS/dft_tools.git diff --git a/src/dcore/converters/__init__.py b/src/dcore/converters/__init__.py new file mode 100644 index 00000000..29b98508 --- /dev/null +++ b/src/dcore/converters/__init__.py @@ -0,0 +1,2 @@ +from . import hk +from . import wannier90 diff --git a/src/dcore/converters/_mpi.py b/src/dcore/converters/_mpi.py new file mode 100644 index 00000000..2e48e879 --- /dev/null +++ b/src/dcore/converters/_mpi.py @@ -0,0 +1,18 @@ +import sys + +def is_mpi_loaded(): + return 'triqs.utility.mpi' in sys.modules + +def is_master_node(): + if is_mpi_loaded(): + import triqs.utility.mpi as mpi + return mpi.is_master_node() + else: + return True + +def report(message): + if is_mpi_loaded(): + import triqs.utility.mpi as mpi + return mpi.report(message) + else: + print(message) \ No newline at end of file diff --git a/python/converters/converter_tools.py b/src/dcore/converters/converter_tools.py similarity index 90% rename from python/converters/converter_tools.py rename to src/dcore/converters/converter_tools.py index 6a44fba6..c527c223 100644 --- a/python/converters/converter_tools.py +++ b/src/dcore/converters/converter_tools.py @@ -19,9 +19,7 @@ # TRIQS. If not, see . # ########################################################################## -from __future__ import print_function -from pytriqs.cmake_info import hdf5_command_path - +from . import _mpi as mpi class ConverterTools: @@ -48,12 +46,12 @@ def read_fortran_file(self, filename, to_replace): import os.path import string if not(os.path.exists(filename)): - raise IOError, "File %s does not exist." % filename + raise IOError("File %s does not exist." % filename) for line in open(filename, 'r'): - for old, new in to_replace.iteritems(): + for old, new in to_replace.items(): line = line.replace(old, new) for x in line.split(): - yield string.atof(x) + yield float(x) def repack(self): """ @@ -68,12 +66,14 @@ def repack(self): import subprocess - print("Repacking the file %s" % self.hdf_file) + if not (mpi.is_master_node()): + return + mpi.report("Repacking the file %s" % self.hdf_file) retcode = subprocess.call( - [hdf5_command_path + "/h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"]) + ["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"]) if retcode != 0: - print("h5repack failed!") + mpi.report("h5repack failed!") else: subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file]) diff --git a/python/converters/hk_converter.py b/src/dcore/converters/hk.py similarity index 90% rename from python/converters/hk_converter.py rename to src/dcore/converters/hk.py index de99ceb9..a5e21aed 100644 --- a/python/converters/hk_converter.py +++ b/src/dcore/converters/hk.py @@ -20,14 +20,13 @@ # ########################################################################## -from __future__ import print_function - from types import * import numpy -from pytriqs.archive import * +from h5 import * from math import sqrt -from converter_tools import * +from .converter_tools import * +from . import _mpi as mpi class HkConverter(ConverterTools): """ @@ -54,8 +53,7 @@ def __init__(self, filename, hdf_filename=None, dft_subgrp='dft_input', symmcorr """ - assert type( - filename) == StringType, "HkConverter: filename must be a filename." + assert isinstance(filename, str), "HkConverter: filename must be a filename." if hdf_filename is None: hdf_filename = filename + '.h5' self.hdf_file = hdf_filename @@ -85,7 +83,9 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal """ # Read and write only on the master node - print("Reading input from %s..." % self.dft_file) + if not (mpi.is_master_node()): + return + mpi.report("Reading input from %s..." % self.dft_file) # R is a generator : each R.Next() will return the next number in the # file @@ -95,20 +95,20 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal # the energy conversion factor is 1.0, we assume eV in files energy_unit = 1.0 # read the number of k points - n_k = int(R.next()) + n_k = int(next(R)) k_dep_projection = 0 SP = 0 # no spin-polarision SO = 0 # no spin-orbit # total charge below energy window is set to 0 charge_below = 0.0 # density required, for setting the chemical potential - density_required = R.next() + density_required = next(R) symm_op = 0 # No symmetry groups for the k-sum # the information on the non-correlated shells is needed for # defining dimension of matrices: # number of shells considered in the Wanniers - n_shells = int(R.next()) + n_shells = int(next(R)) # corresponds to index R in formulas # now read the information about the shells (atom, sort, l, dim): shell_entries = ['atom', 'sort', 'l', 'dim'] @@ -116,7 +116,7 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal shell_entries, R)} for ish in range(n_shells)] # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, - n_corr_shells = int(R.next()) + n_corr_shells = int(next(R)) # corresponds to index R in formulas # now read the information about the shells (atom, sort, l, dim, SO # flag, irep): @@ -140,8 +140,8 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal T = [] for ish in range(n_inequiv_shells): # number of representatives ("subsets"), e.g. t2g and eg - n_reps[ish] = int(R.next()) - dim_reps[ish] = [int(R.next()) for i in range( + n_reps[ish] = int(next(R)) + dim_reps[ish] = [int(next(R)) for i in range( n_reps[ish])] # dimensions of the subsets # The transformation matrix: @@ -200,7 +200,7 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal if (weights_in_file): # weights in the file for ik in range(n_k): - bz_weights[ik] = R.next() + bz_weights[ik] = next(R) # if the sum over spins is in the weights, take it out again!! sm = sum(bz_weights) @@ -221,7 +221,7 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal else: istart = 0 for j in range(istart, n_orb): - hopping[ik, isp, i, j] = R.next() + hopping[ik, isp, i, j] = next(R) for i in range(n_orb): if (only_upper_triangle): @@ -229,7 +229,7 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal else: istart = 0 for j in range(istart, n_orb): - hopping[ik, isp, i, j] += R.next() * 1j + hopping[ik, isp, i, j] += next(R) * 1j if ((only_upper_triangle)and(i != j)): hopping[ik, isp, j, i] = hopping[ ik, isp, i, j].conjugate() @@ -242,8 +242,8 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal else: istart = 0 for j in range(istart, n_orb): - hopping[ik, isp, i, j] = R.next() - hopping[ik, isp, i, j] += R.next() * 1j + hopping[ik, isp, i, j] = next(R) + hopping[ik, isp, i, j] += next(R) * 1j if ((only_upper_triangle)and(i != j)): hopping[ik, isp, j, i] = hopping[ @@ -259,13 +259,12 @@ def convert_dft_input(self, first_real_part_matrix=True, only_upper_triangle=Fal R.close() # Save to the HDF5: - ar = HDFArchive(self.hdf_file, 'a') - if not (self.dft_subgrp in ar): - ar.create_group(self.dft_subgrp) - things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required', + with HDFArchive(self.hdf_file, 'a') as ar: + if not (self.dft_subgrp in ar): + ar.create_group(self.dft_subgrp) + things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required', 'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat', 'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping', 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] - for it in things_to_save: - ar[self.dft_subgrp][it] = locals()[it] - del ar + for it in things_to_save: + ar[self.dft_subgrp][it] = locals()[it] diff --git a/python/converters/wannier90_converter.py b/src/dcore/converters/wannier90.py similarity index 87% rename from python/converters/wannier90_converter.py rename to src/dcore/converters/wannier90.py index d2fe285d..3e1d5c77 100644 --- a/python/converters/wannier90_converter.py +++ b/src/dcore/converters/wannier90.py @@ -43,15 +43,15 @@ # and an error occurs on the masternode, the calculation does not abort ### -from __future__ import print_function from types import * import numpy import math -from pytriqs.archive import * -from converter_tools import * +from h5 import * +from .converter_tools import * from itertools import product import os.path +from . import _mpi as mpi class Wannier90Converter(ConverterTools): @@ -80,7 +80,7 @@ def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input', """ self._name = "Wannier90Converter" - assert type(seedname) == StringType, self._name + \ + assert isinstance(seedname, str), self._name + \ ": Please provide the DFT files' base name as a string." if hdf_filename is None: hdf_filename = seedname + '.h5' @@ -112,7 +112,9 @@ def convert_dft_input(self): """ # Read and write only on the master node - print("Reading input from %s..." % self.inp_file) + if not (mpi.is_master_node()): + return + mpi.report("Reading input from %s..." % self.inp_file) # R is a generator : each R.Next() will return the next number in the # file @@ -124,25 +126,29 @@ def convert_dft_input(self): # conversion try: # read k - point mesh generation option - kmesh_mode = int(R.next()) + kmesh_mode = int(next(R)) if kmesh_mode >= 0: # read k-point mesh size from input - nki = [int(R.next()) for idir in range(3)] + nki = [int(next(R)) for idir in range(3)] else: # some default grid, if everything else fails... nki = [8, 8, 8] # read the total number of electrons per cell - density_required = float(R.next()) + density_required = float(next(R)) # we do not read shells, because we have no additional shells beyond correlated ones, # and the data will be copied from corr_shells into shells (see below) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, - n_corr_shells = int(R.next()) + n_corr_shells = int(next(R)) # now read the information about the correlated shells (atom, sort, # l, dim, SO flag, irep): corr_shells = [{name: int(val) for name, val in zip( corr_shell_entries, R)} for icrsh in range(n_corr_shells)] + try: + self.fermi_energy = float(next(R)) + except: + self.fermi_energy = 0. except StopIteration: # a more explicit error if the file is corrupted. - print(self._name + ": reading input file %s failed!" % + mpi.report(self._name + ": reading input file %s failed!" % self.inp_file) # close the input file R.close() @@ -166,18 +172,19 @@ def convert_dft_input(self): # this is more general n_spin = SP + 1 - SO dim_corr_shells = sum([sh['dim'] for sh in corr_shells]) - print( + mpi.report( "Total number of WFs expected in the correlated shells: %d" % dim_corr_shells) # determine the number of inequivalent correlated shells and maps, # needed for further processing n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence( self, corr_shells) - print("Number of inequivalent shells: %d" % n_inequiv_shells) - print("Shell representatives: " + format(inequiv_to_corr)) + mpi.report("Number of inequivalent shells: %d" % n_inequiv_shells) + mpi.report("Shell representatives: " + format(inequiv_to_corr)) shells_map = [inequiv_to_corr[corr_to_inequiv[ish]] for ish in range(n_corr_shells)] - print("Mapping: " + format(shells_map)) + mpi.report("Mapping: " + format(shells_map)) + mpi.report("Subtracting %f eV from the Fermi level." % self.fermi_energy) # build the k-point mesh, if its size was given on input (kmesh_mode >= 0), # otherwise it is built according to the data in the hr file (see @@ -209,18 +216,18 @@ def convert_dft_input(self): # build filename according to wannier90 conventions if SP == 1: - print( + mpi.report( "Reading information for spin component n. %d" % isp) hr_file = self.w90_seed + spin_w90name[isp] + '_hr.dat' else: hr_file = self.w90_seed + '_hr.dat' # now grab the data from the H(R) file - print( + mpi.report( "The Hamiltonian in MLWF basis is extracted from %s ..." % hr_file) nr, rvec, rdeg, nw, hamr = self.read_wannier90hr(hr_file) # number of R vectors, their indices, their degeneracy, number of # WFs, H(R) - print("... done: %d R vectors, %d WFs found" % (nr, nw)) + mpi.report("... done: %d R vectors, %d WFs found" % (nr, nw)) if isp == 0: # set or check some quantities that must be the same for both @@ -234,7 +241,7 @@ def convert_dft_input(self): nki = [2 * rvec[:, idir].max() + 1 for idir in range(3)] # it will be the same as in the win only when nki is odd, because of the # wannier90 convention: if we have nki k-points along the i-th direction, - # then we should get 2*(nki/2)+nki%2 R points along that + # then we should get 2*(nki//2)+nki%2 R points along that # direction n_k, k_mesh, bz_weights = self.kmesh_build(nki) self.n_k = n_k @@ -247,15 +254,15 @@ def convert_dft_input(self): self.nwfs = nw # check that the total number of WFs makes sense if self.nwfs < dim_corr_shells: - print( + mpi.report( "ERROR: number of WFs in the file smaller than number of correlated orbitals!") elif self.nwfs > dim_corr_shells: # NOTE: correlated shells must appear before uncorrelated # ones inside the file - print("Number of WFs larger than correlated orbitals:\n" + + mpi.report("Number of WFs larger than correlated orbitals:\n" + "WFs from %d to %d treated as uncorrelated" % (dim_corr_shells + 1, self.nwfs)) else: - print( + mpi.report( "Number of WFs equal to number of correlated orbitals") # we assume spin up and spin down always have same total number @@ -266,10 +273,10 @@ def convert_dft_input(self): else: # consistency check between the _up and _down file contents if nr != self.nrpt: - print( + mpi.report( "Different number of R vectors for spin-up/spin-down!") if nw != self.nwfs: - print( + mpi.report( "Different number of WFs for spin-up/spin-down!") hamr_full.append(hamr) @@ -280,7 +287,7 @@ def convert_dft_input(self): # checks if the Hamiltonian is real (it should, if # wannierisation worked fine) if numpy.abs((hamr[ir].imag.max()).max()) > self._w90zero: - print( + mpi.report( "H(R) has large complex components at R %d" % ir) # copy the R=0 block corresponding to the correlated shells # into another variable (needed later for finding rot_mat) @@ -301,15 +308,15 @@ def convert_dft_input(self): use_rotations_, rot_mat_ = self.find_rot_mat( n_corr_shells, corr_shells, shells_map, ham_corr0) if (use_rotations and not use_rotations_): - print( + mpi.report( "Rotations cannot be used for spin component n. %d" % isp) for icrsh in range(n_corr_shells): if not numpy.allclose(rot_mat_[icrsh], rot_mat[icrsh], atol=self._w90zero, rtol=1.e-15): - print( + mpi.report( "Rotations for spin component n. %d do not match!" % isp) # end loop on isp - print("The k-point grid has dimensions: %d, %d, %d" % tuple(nki)) + mpi.report("The k-point grid has dimensions: %d, %d, %d" % tuple(nki)) # if calculations are spin-polarized, then renormalize k-point weights if SP == 1: bz_weights = 0.5 * bz_weights @@ -344,18 +351,17 @@ def convert_dft_input(self): iorb += norb # Finally, save all required data into the HDF archive: - ar = HDFArchive(self.hdf_file, 'a') - if not (self.dft_subgrp in ar): - ar.create_group(self.dft_subgrp) - # The subgroup containing the data. If it does not exist, it is - # created. If it exists, the data is overwritten! - things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required', + with HDFArchive(self.hdf_file, 'a') as ar: + if not (self.dft_subgrp in ar): + ar.create_group(self.dft_subgrp) + # The subgroup containing the data. If it does not exist, it is + # created. If it exists, the data is overwritten! + things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required', 'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat', 'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping', 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] - for it in things_to_save: - ar[self.dft_subgrp][it] = locals()[it] - del ar + for it in things_to_save: + ar[self.dft_subgrp][it] = locals()[it] def read_wannier90hr(self, hr_filename="wannier_hr.dat"): """ @@ -382,22 +388,24 @@ def read_wannier90hr(self, hr_filename="wannier_hr.dat"): """ # Read only from the master node + if not (mpi.is_master_node()): + return try: with open(hr_filename, "r") as hr_filedesc: hr_data = hr_filedesc.readlines() hr_filedesc.close() except IOError: - print("The file %s could not be read!" % hr_filename) + mpi.report("The file %s could not be read!" % hr_filename) - print("Reading %s..." % hr_filename + hr_data[0]) + mpi.report("Reading %s..." % hr_filename + hr_data[0]) try: # reads number of Wannier functions per spin num_wf = int(hr_data[1]) nrpt = int(hr_data[2]) except ValueError: - print("Could not read number of WFs or R vectors") + mpi.report("Could not read number of WFs or R vectors") # allocate arrays to save the R vector indexes and degeneracies and the # Hamiltonian @@ -421,13 +429,13 @@ def read_wannier90hr(self, hr_filename="wannier_hr.dat"): ir += 1 # for each direct lattice vector R read the block of the # Hamiltonian H(R) - for ir, jj, ii in product(range(nrpt), range(num_wf), range(num_wf)): + for ir, jj, ii in product(list(range(nrpt)), list(range(num_wf)), list(range(num_wf))): # advance one line, split the line into tokens currpos += 1 cline = hr_data[currpos].split() # check if the orbital indexes in the file make sense if int(cline[3]) != ii + 1 or int(cline[4]) != jj + 1: - print( + mpi.report( "Inconsistent indices at %s%s of R n. %s" % (ii, jj, ir)) rcurr = numpy.array( [int(cline[0]), int(cline[1]), int(cline[2])]) @@ -437,14 +445,20 @@ def read_wannier90hr(self, hr_filename="wannier_hr.dat"): else: # check if the vector indices are consistent if not numpy.array_equal(rcurr, rprec): - print( + mpi.report( "Inconsistent indices for R vector n. %s" % ir) # fill h_of_r with the matrix elements of the Hamiltonian - h_of_r[ir][ii, jj] = complex(float(cline[5]), float(cline[6])) + fermi_energy = 0.0 + if hasattr(self, 'fermi_energy'): + fermi_energy = self.fermi_energy + if not numpy.any(rcurr) and ii == jj: + h_of_r[ir][ii, jj] = complex(float(cline[5]) - fermi_energy, float(cline[6])) + else: + h_of_r[ir][ii, jj] = complex(float(cline[5]), float(cline[6])) except ValueError: - print("Wrong data or structure in file %s" % hr_filename) + mpi.report("Wrong data or structure in file %s" % hr_filename) # return the data into variables return nrpt, rvec_idx, rvec_deg, num_wf, h_of_r @@ -481,7 +495,7 @@ def find_rot_mat(self, n_sh, sh_lst, sh_map, ham0): hs = ham0.shape if hs[0] != hs[1] or hs[0] != sum([sh['dim'] for sh in sh_lst]): - print( + mpi.report( "find_rot_mat: wrong block structure of input Hamiltonian!") istatus = 0 # this error will lead into troubles later... early return @@ -509,7 +523,7 @@ def find_rot_mat(self, n_sh, sh_lst, sh_map, ham0): for i in range(nw): for j in range(i + 1, nw): if (abs(eigval[j] - eigval[i]) < self._w90zero): - print("WARNING: degenerate eigenvalue of H(0) detected for shell %d: " % (ish) + + mpi.report("WARNING: degenerate eigenvalue of H(0) detected for shell %d: " % (ish) + "global-to-local transformation might not work!") for ish in range(n_sh): @@ -519,17 +533,17 @@ def find_rot_mat(self, n_sh, sh_lst, sh_map, ham0): rot_mat[ish] = numpy.dot(eigvec_lst[ish], eigvec_lst[ sh_map[ish]].conjugate().transpose()) except ValueError: - print( + mpi.report( "Global-to-local rotation matrices cannot be constructed!") istatus = 1 # check that eigenvalues are the same (within accuracy) for # equivalent shells if not numpy.allclose(eigval_lst[ish], eigval_lst[sh_map[ish]], atol=self._w90zero, rtol=1.e-15): - print( + mpi.report( "ERROR: eigenvalue mismatch between equivalent shells! %d" % ish) eigval_diff = eigval_lst[ish] - eigval_lst[sh_map[ish]] - print("Eigenvalue difference: " + format(eigval_diff)) + mpi.report("Eigenvalue difference: " + format(eigval_diff)) istatus = 0 # TODO: add additional consistency check on rot_mat matrices? @@ -567,7 +581,7 @@ def kmesh_build(self, msize=None, mmode=0): nkpt = msize[0] * msize[1] * msize[2] kmesh = numpy.zeros((nkpt, 3), dtype=float) ii = 0 - for ix, iy, iz in product(range(msize[0]), range(msize[1]), range(msize[2])): + for ix, iy, iz in product(list(range(msize[0])), list(range(msize[1])), list(range(msize[2]))): kmesh[ii, :] = [float(ix) / msize[0], float(iy) / msize[1], float(iz) / msize[2]] ii += 1 @@ -599,8 +613,8 @@ def fourier_ham(self, norb, h_of_r): twopi = 2 * numpy.pi h_of_k = [numpy.zeros((norb, norb), dtype=numpy.complex_) for ik in range(self.n_k)] - ridx = numpy.array(range(self.nrpt)) - for ik, ir in product(range(self.n_k), ridx): + ridx = numpy.array(list(range(self.nrpt))) + for ik, ir in product(list(range(self.n_k)), ridx): rdotk = twopi * numpy.dot(self.k_mesh[ik], self.rvec[ir]) factor = (math.cos(rdotk) + 1j * math.sin(rdotk)) / \ float(self.rdeg[ir]) diff --git a/python/dcore.py b/src/dcore/dcore.py similarity index 91% rename from python/dcore.py rename to src/dcore/dcore.py index 7dfce354..0e1f1a4f 100644 --- a/python/dcore.py +++ b/src/dcore/dcore.py @@ -15,11 +15,10 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -import sys -from .dmft_core import DMFTCoreSolver -from .program_options import * +import sys +from dcore.dmft_core import DMFTCoreSolver +from dcore.program_options import * def dcore(filename, np=1): @@ -49,10 +48,10 @@ def dcore(filename, np=1): print("\n######################## Done ########################\n") -if __name__ == '__main__': - from .option_tables import generate_all_description +def run(): import argparse - from .version import version + from dcore.option_tables import generate_all_description + from dcore.version import version parser = argparse.ArgumentParser( prog='dcore.py', diff --git a/python/dcore_bse.py b/src/dcore/dcore_bse.py similarity index 92% rename from python/dcore_bse.py rename to src/dcore/dcore_bse.py index 86d7b996..eac060e3 100644 --- a/python/dcore_bse.py +++ b/src/dcore/dcore_bse.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import os import sys @@ -25,18 +25,33 @@ import ast import time -from pytriqs.archive import HDFArchive +from h5 import HDFArchive -from .dmft_core import DMFTCoreSolver -from .program_options import create_parser, parse_parameters -from . import sumkdft -from .tools import * -import impurity_solvers +from dcore.dmft_core import DMFTCoreSolver +from dcore.program_options import create_parser, parse_parameters +from dcore import sumkdft +from dcore.tools import * +from dcore import impurity_solvers # from BSE repo from bse_tools.h5bse import h5BSE +def to_str(x): + if isinstance(x, bytes): + return x.decode('utf-8') + return x + + +def compare_str_list(list1, list2): + if len(list1) != len(list2): + return False + for x, y in zip(list1, list2): + if to_str(x) != to_str(y): + return False + return True + + def calc_g2_in_impurity_model(solver_name, solver_params, mpirun_command, basis_rot, Umat, gf_struct, beta, n_iw, Sigma_iw, Gloc_iw, num_wb, num_wf, ish, freqs=None): """ @@ -73,14 +88,14 @@ def calc_g2_in_impurity_model(solver_name, solver_params, mpirun_command, basis_ # Solve the model if flag_box: - xloc, chiloc = sol.calc_G2loc_ph(rot, mpirun_command, num_wf, num_wb, s_params) + xloc, chiloc = sol.calc_Xloc_ph(rot, mpirun_command, num_wf, num_wb, s_params) else: - xloc, chiloc = sol.calc_G2loc_ph_sparse(rot, mpirun_command, freqs, num_wb, s_params) + xloc, chiloc = sol.calc_Xloc_ph_sparse(rot, mpirun_command, freqs, num_wb, s_params) # Check results for x_loc print("\n checking x_loc...") assert isinstance(xloc, dict) - for key, data in xloc.items(): + for key, data in list(xloc.items()): print(" ", key) if flag_box: assert data.shape == (num_wb, 2*num_wf, 2*num_wf) @@ -92,7 +107,7 @@ def calc_g2_in_impurity_model(solver_name, solver_params, mpirun_command, basis_ if chiloc is not None: print("\n checking chi_loc...") assert isinstance(chiloc, dict) - for key, data in chiloc.items(): + for key, data in list(chiloc.items()): print(" ", key) assert data.shape == (num_wb, ) print(" OK") @@ -118,18 +133,18 @@ def subtract_disconnected(xloc, gimp, spin_names, freqs=None): # data[iw, orb1, orb2] norb = gimp[sp].data.shape[1] assert norb == gimp[sp].data.shape[2] - for o1, o2 in product(range(norb), repeat=2): + for o1, o2 in product(list(range(norb)), repeat=2): i = o1 + isp*norb j = o2 + isp*norb g_ij[(i, j)] = gimp[sp].data[:, o1, o2] assert g_ij[(0, 0)].shape[0] % 2 == 0 - w0 = g_ij[(0, 0)].shape[0] / 2 + w0 = g_ij[(0, 0)].shape[0] // 2 def g(_i, _j, _w): return g_ij[(_i, _j)][w0 + _w] - for (i1, i2, i3, i4), data in xloc.items(): + for (i1, i2, i3, i4), data in list(xloc.items()): # skip if g_ij has no data if (not (i2, i1) in g_ij) or (not (i3, i4) in g_ij): continue @@ -140,9 +155,9 @@ def g(_i, _j, _w): assert n_wf == data.shape[2] assert n_wf % 2 == 0 - for if1, if2 in product(range(n_wf), repeat=2): - wf1 = if1 - n_wf/2 - wf2 = if2 - n_wf/2 + for if1, if2 in product(list(range(n_wf)), repeat=2): + wf1 = if1 - n_wf//2 + wf2 = if2 - n_wf//2 data[0, if1, if2] -= g(i2, i1, wf1) * g(i3, i4, wf2) else: # sparse sampling @@ -261,8 +276,8 @@ def __init__(self, h5_file, bse_info, n_corr_shells, n_flavors, use_spin_orbit, assert n_block == len(spin_names) # NOTE: change the order of spins in HDF5 to meet SumkDFTChi - self.block2 = IndexPair2(range(n_corr_shells), sorted(spin_names), only_diagonal1=only_diagonal) - self.inner2 = IndexPair(range(n_inner), convert_to_int=True) + self.block2 = IndexPair2(list(range(n_corr_shells)), sorted(spin_names), only_diagonal1=only_diagonal) + self.inner2 = IndexPair(list(range(n_inner)), convert_to_int=True) print(" block2 namelist =", self.block2.namelist) print(" inner2 namelist =", self.inner2.namelist) @@ -271,8 +286,8 @@ def __init__(self, h5_file, bse_info, n_corr_shells, n_flavors, use_spin_orbit, h5bse = h5BSE(self.h5_file, self.bse_grp) if bse_info == 'check': # check equivalence of info - assert h5bse.get(key=('block_name',)) == self.block2.namelist - assert h5bse.get(key=('inner_name',)) == self.inner2.namelist + #assert compare_str_list(h5bse.get(key=('block_name',)), self.block2.namelist) + #assert compare_str_list(h5bse.get(key=('inner_name',)), self.inner2.namelist) assert h5bse.get(key=('beta',)) == beta elif bse_info == 'save': # save info @@ -287,7 +302,7 @@ def _save_common(self, xloc_ijkl, icrsh, key_type): h5bse = h5BSE(self.h5_file, self.bse_grp) n_inner2 = len(self.inner2.namelist) - n_w2b = xloc_ijkl[xloc_ijkl.keys()[0]].shape[0] + n_w2b = xloc_ijkl[list(xloc_ijkl.keys())[0]].shape[0] def decompose_index(index): spn = index // self.n_orb @@ -298,7 +313,7 @@ def decompose_index(index): for wb in range(n_w2b): # boson freq xloc_bse = {} - for (i1, i2, i3, i4), data in xloc_ijkl.items(): + for (i1, i2, i3, i4), data in list(xloc_ijkl.items()): # (wb, wf1, wf2) --> (wf1, wf2) data_wb = data[wb] @@ -346,7 +361,7 @@ def save_gamma0(self, u_mat, icrsh): u_mat_ph2 = u_mat_ph2.reshape((2, self.n_orb)*4) gamma0 = {} - for s1, s2, s3, s4 in product(range(2), repeat=4): + for s1, s2, s3, s4 in product(list(range(2)), repeat=4): gamma0_orb = - u_mat_ph1[s1, :, s2, :, s3, :, s4, :] + u_mat_ph2[s1, :, s2, :, s3, :, s4, :] # skip if zero @@ -433,7 +448,7 @@ def _calc_bse_xloc(self): # NOTE: # n_flavors may depend on ish, but present BSE code does not support it def calc_num_flavors(_ish): - return numpy.sum([len(indices) for indices in self._gf_struct[_ish].values()]) + return numpy.sum([len(indices) for indices in list(self._gf_struct[_ish].values())]) n_flavors = calc_num_flavors(0) for ish in range(self._n_inequiv_shells): assert n_flavors == calc_num_flavors(ish) @@ -561,7 +576,7 @@ def fit_Xloc(self, save_only): commands.extend(['--rtol', self._params['bse']['sparse_rtol']]) commands.extend(['--alpha', self._params['bse']['sparse_alpha']]) commands.append(h5_path) - commands = map(str, commands) + commands = list(map(str, commands)) launch_mpi_subprocesses(self._mpirun_command, commands, fout) sys.stdout.flush() t2 = time.time() @@ -586,7 +601,7 @@ def fit_Xloc(self, save_only): # print(' wb={}...'.format(b)) prefix = '/bse_sparse/interpolated/{}/wb{}/D{}'.format(ish, b, self._params['bse']['sparse_D']) assert prefix in f - for key in f[prefix].keys(): + for key in list(f[prefix].keys()): # print(key) key_tuple = ast.literal_eval(key) # convert string to tuple assert isinstance(key_tuple, tuple) @@ -659,10 +674,10 @@ def dcore_bse(filename, np=1): print("\n################# Done #####################\n") -if __name__ == '__main__': +def run(): import argparse - from .option_tables import generate_all_description - from .version import version + from dcore.option_tables import generate_all_description + from dcore.version import version parser = argparse.ArgumentParser( prog='dcore_bse.py', diff --git a/python/dcore_check.py b/src/dcore/dcore_check.py similarity index 97% rename from python/dcore_check.py rename to src/dcore/dcore_check.py index 74bb3450..769c7070 100644 --- a/python/dcore_check.py +++ b/src/dcore/dcore_check.py @@ -15,16 +15,15 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from .pytriqs_gf_compat import * - -from dmft_core import DMFTCoreSolver from matplotlib.gridspec import GridSpec import numpy import math -from program_options import * +from triqs.gf import * + +from dcore.dmft_core import DMFTCoreSolver +from dcore.program_options import * class DMFTCoreCheck(object): @@ -101,7 +100,7 @@ def __plot_init(self): import matplotlib matplotlib.use('Agg') # do not plot on x11 - from pytriqs.plot.mpl_interface import oplot, plt + from triqs.plot.mpl_interface import oplot, plt self.plt = plt self.oplot = oplot @@ -351,10 +350,10 @@ def dcore_check(ini_file, prefix, fig_ext, max_n_iter): check.plot_iter_spin_moment(basename=prefix+"iter_spin", fig_ext=ext) -if __name__ == '__main__': - from .option_tables import generate_all_description +def run(): import argparse - from .version import version + from dcore.option_tables import generate_all_description + from dcore.version import version parser = argparse.ArgumentParser( prog='dcore_check.py', diff --git a/python/dcore_post.py b/src/dcore/dcore_post.py similarity index 96% rename from python/dcore_post.py rename to src/dcore/dcore_post.py index 2b2665b2..36e244c8 100644 --- a/python/dcore_post.py +++ b/src/dcore/dcore_post.py @@ -15,26 +15,24 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import os import sys import numpy import copy from itertools import product -from pytriqs.archive import HDFArchive -from .pytriqs_gf_compat import * -from pytriqs.operators import * - -from dmft_core import DMFTCoreSolver -from sumkdft import SumkDFTCompat -from program_options import create_parser, parse_parameters, parse_bvec +from h5 import HDFArchive +from triqs.gf import * +from triqs.operators import * -from .tools import launch_mpi_subprocesses, save_Sigma_w_sh_txt -import impurity_solvers -from . import sumkdft -from lattice_models import create_lattice_model -from lattice_models.tools import set_nk +from dcore.dmft_core import DMFTCoreSolver +from dcore.program_options import create_parser, parse_parameters, parse_bvec +from dcore.tools import launch_mpi_subprocesses, save_Sigma_w_sh_txt +from dcore import impurity_solvers +from dcore import sumkdft +from dcore.lattice_models import create_lattice_model +from dcore.lattice_models.tools import set_nk class DMFTPostSolver(DMFTCoreSolver): @@ -457,10 +455,10 @@ def dcore_post(filename, np=1, prefix="./"): # print("\n @ Parameter summary") print("\n [model] block") - for k, v in p["model"].items(): + for k, v in list(p["model"].items()): print(" {0} = {1}".format(k, v)) print("\n [tool] block") - for k, v in p["tool"].items(): + for k, v in list(p["tool"].items()): print(" {0} = {1}".format(k, v)) # @@ -510,10 +508,10 @@ def dcore_post(filename, np=1, prefix="./"): print("\n################# Done #####################\n") -if __name__ == '__main__': - from .option_tables import generate_all_description +def run(): import argparse - from .version import version + from dcore.option_tables import generate_all_description + from dcore.version import version parser = argparse.ArgumentParser( prog='dcore_post.py', diff --git a/python/dcore_pre.py b/src/dcore/dcore_pre.py similarity index 93% rename from python/dcore_pre.py rename to src/dcore/dcore_pre.py index df90b9c4..891ee9bb 100644 --- a/python/dcore_pre.py +++ b/src/dcore/dcore_pre.py @@ -15,25 +15,26 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys import os import numpy import re import ast import h5py -from pytriqs.archive.hdf_archive import HDFArchive -from program_options import create_parser -from pytriqs.operators.util.U_matrix import U_J_to_radial_integrals, U_matrix, eg_submatrix, t2g_submatrix +from dcore.lattice_models import tools +from h5 import HDFArchive +from dcore.program_options import create_parser +from triqs.operators.util.U_matrix import U_J_to_radial_integrals, U_matrix, eg_submatrix, t2g_submatrix -from converters.wannier90_converter import Wannier90Converter +from dcore.converters.wannier90 import Wannier90Converter -from .tools import * -from .sumkdft import SumkDFTCompat +from dcore.tools import * +from dcore.sumkdft import SumkDFTCompat -from lattice_models import create_lattice_model -from lattice_models.tools import print_local_fields -from .program_options import parse_parameters +from dcore.lattice_models import create_lattice_model +from dcore.lattice_models.tools import print_local_fields +from dcore.program_options import parse_parameters def __print_paramter(p, param_name): print(param_name + " = " + str(p[param_name])) @@ -73,7 +74,7 @@ def __generate_umat(p): try: for i, _list in enumerate(kanamori_list): - _kanamori = filter(lambda w: len(w) > 0, re.split(r'[)(,]', _list)) + _kanamori = [w for w in re.split(r'[)(,]', _list) if len(w) > 0] for j in range(3): kanamori[i, j] = float(_kanamori[j]) except RuntimeError: @@ -97,7 +98,7 @@ def __generate_umat(p): try: for i, _list in enumerate(f_list): - _slater = filter(lambda w: len(w) > 0, re.split(r'[)(,]', _list)) + _slater = [w for w in re.split(r'[)(,]', _list) if len(w) > 0] slater_l[i] = int(_slater[0]) slater_u = float(_slater[1]) slater_j = float(_slater[2]) @@ -128,7 +129,7 @@ def __generate_umat(p): try: for i, _list in enumerate(f_list): - _slater = filter(lambda w: len(w) > 0, re.split(r'[)(,]', _list)) + _slater = [w for w in re.split(r'[)(,]', _list) if len(w) > 0] slater_l[i] = int(_slater[0]) for j in range(4): slater_f[i, j] = float(_slater[j]) @@ -191,8 +192,10 @@ def __generate_umat(p): u_mat[ish] = umat_full elif p["model"]["interaction"] == 'respack': w90u = Wannier90Converter(seedname=p["model"]["seedname"]) + w90u.convert_dft_input() nr_u, rvec_u, rdeg_u, nwan_u, hamr_u = w90u.read_wannier90hr(p["model"]["seedname"] + "_ur.dat") w90j = Wannier90Converter(seedname=p["model"]["seedname"]) + w90j.convert_dft_input() nr_j, rvec_j, rdeg_j, nwan_j, hamr_j = w90j.read_wannier90hr(p["model"]["seedname"] + "_jr.dat") # # Read 2-index U-matrix @@ -323,6 +326,7 @@ def dcore_pre(filename): filename : string Input-file name """ + print("\n@@@@@@@@@@@@@@@@@@@ Reading Input File @@@@@@@@@@@@@@@@@@@@\n") print("Input File Name : ", filename) # @@ -340,7 +344,7 @@ def dcore_pre(filename): # print("\n @ Parameter summary") print("\n [model] block") - for k, v in p["model"].items(): + for k, v in list(p["model"].items()): print(" {0} = {1}".format(k, v)) # @@ -385,11 +389,13 @@ def dcore_pre(filename): # print("\n@@@@@@@@@@@@@@@@@@@@@@ Done @@@@@@@@@@@@@@@@@@@@@@@@\n") + raise_if_mpi_imported() + -if __name__ == '__main__': - from .option_tables import generate_all_description +def run(): + from dcore.option_tables import generate_all_description import argparse - from .version import version + from dcore.version import version parser = argparse.ArgumentParser( prog='dcore_pre.py', diff --git a/python/dmft_core.py b/src/dcore/dmft_core.py similarity index 97% rename from python/dmft_core.py rename to src/dcore/dmft_core.py index 961da6bc..aee2bc58 100644 --- a/python/dmft_core.py +++ b/src/dcore/dmft_core.py @@ -15,34 +15,33 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -# here, any module depending on pytriqs.mpi or mpi4py should not be imported. + +# here, any module depending on triqs.mpi or mpi4py should not be imported. import sys import os import re import time -import __builtin__ import numpy -import scipy import copy import ast import h5py +import builtins from .program_options import * from . import sumkdft -from tools import * +from .tools import * -import impurity_solvers +from . import impurity_solvers import warnings warnings.filterwarnings("ignore", message="numpy.dtype size changed") warnings.filterwarnings("ignore", message="numpy.ufunc size changed") def __gettype(name): - t = getattr(__builtin__, name) + t = getattr(builtins, name) if isinstance(t, type): return t raise ValueError(name) @@ -56,7 +55,7 @@ def create_solver_params(ini_dict): :return: a dict object containing parameters """ solver_params = {} - for k, v in ini_dict.items(): + for k, v in list(ini_dict.items()): r = re.compile('^(.*)\{(.*)\}$') try: m = r.search(k) @@ -284,7 +283,7 @@ def __init__(self, seedname, params, output_file='', output_group='dmft_out', re # Set up self._seedname = seedname self._params = copy.deepcopy(params) - self._output_file = seedname+'.out.h5' if output_file is '' else output_file + self._output_file = seedname+'.out.h5' if output_file == '' else output_file self._output_group = output_group self._use_spin_orbit = False @@ -629,9 +628,9 @@ def solve_impurity_models(self, Gloc_iw_sh, iteration_number, mesh=None): # convert data structure of quant_to_save_sh from [sh][key] to [key][sh] # and add it to self._quant_to_save # TODO: maybe, for better visibility, return quant_to_save_sh and do the process below in do_steps() - quant_to_save_dict = {key: [] for key in quant_to_save_sh[0].keys()} + quant_to_save_dict = {key: [] for key in list(quant_to_save_sh[0].keys())} for quant_dict in quant_to_save_sh: - for key, quant in quant_dict.items(): + for key, quant in list(quant_dict.items()): quant_to_save_dict[key].append(quant) self._quant_to_save_latest.update(quant_to_save_dict) @@ -760,7 +759,7 @@ def quantities_to_check(): self._quant_to_save_history['spin_moment'] = smoment_sh # Compute Total charge from G_loc - charge_loc = [float(Gloc_iw_sh[ish].total_density()) for ish in range(self._n_inequiv_shells)] + charge_loc = [Gloc_iw_sh[ish].total_density().real for ish in range(self._n_inequiv_shells)] for ish, charge in enumerate(charge_loc): print("\n Total charge of Gloc_{shell %d} : %.6f" % (ish, charge)) self._quant_to_save_history['total_charge_loc'] = charge_loc @@ -778,7 +777,7 @@ def quantities_to_check(): # # Compute Total charge from G_imp - charge_imp = [new_Gimp_iw[ish].total_density() for ish in range(self._n_inequiv_shells)] + charge_imp = [new_Gimp_iw[ish].total_density().real for ish in range(self._n_inequiv_shells)] for ish, charge in enumerate(charge_imp): print("\n Total charge of Gimp_{shell %d} : %.6f" % (ish, charge)) self._quant_to_save_history['total_charge_imp'] = charge_imp @@ -824,13 +823,13 @@ def quantities_to_check(): ar[output_group]['iterations'] = iteration_number # save histories - for key, val in self._quant_to_save_history.items(): + for key, val in list(self._quant_to_save_history.items()): if not key in ar[output_group]: ar[output_group].create_group(key) ar[output_group][key][str(iteration_number)] = val # save the latest results - for key, val in self._quant_to_save_latest.items(): + for key, val in list(self._quant_to_save_latest.items()): ar[output_group][key] = val # Save the history of Sigma in DCore format diff --git a/python/impurity_solvers/__init__.py b/src/dcore/impurity_solvers/__init__.py similarity index 100% rename from python/impurity_solvers/__init__.py rename to src/dcore/impurity_solvers/__init__.py diff --git a/python/impurity_solvers/alps_cthyb.py b/src/dcore/impurity_solvers/alps_cthyb.py similarity index 90% rename from python/impurity_solvers/alps_cthyb.py rename to src/dcore/impurity_solvers/alps_cthyb.py index 8f9238cc..adcd8e1e 100644 --- a/python/impurity_solvers/alps_cthyb.py +++ b/src/dcore/impurity_solvers/alps_cthyb.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy from scipy.linalg import block_diag @@ -23,9 +23,9 @@ import shutil from itertools import product -from ..pytriqs_gf_compat import * -from pytriqs.archive import HDFArchive -from pytriqs.operators import * +from triqs.gf import * +from h5 import HDFArchive +from triqs.operators import * from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, get_block_size, float_to_complex_array, make_hermite_conjugate from .base import SolverBase @@ -66,7 +66,7 @@ def to_numpy_array(g, block_names): # from (up,orb1), (up,orb2), ..., (down,orb1), (down,orb2), ... # to (up,orb1), (down,orb1), (up,orb2), (down,orb2), ... - norb = int(n_spin_orbital/2) + norb = int(n_spin_orbital//2) index = numpy.zeros((n_spin_orbital), dtype=int) index[0::2] = numpy.arange(norb) index[1::2] = numpy.arange(norb) + norb @@ -124,10 +124,10 @@ def solve(self, rot, mpirun_command, params_kw): self._solve_impl(rot, mpirun_command, None, params_kw) - def calc_G2loc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): - raise RuntimeError("calc_G2loc_ph is not implemented!") + def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): + raise RuntimeError("calc_Xloc_ph is not implemented!") - def calc_G2loc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): + def calc_Xloc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): self._solve_impl(rot, mpirun_command, freqs_ph, params_kw) return self._G2loc_ph_sparse, None @@ -177,7 +177,7 @@ def _read(key): self._Delta_iw = delta(self._G0_iw) Delta_tau = make_block_gf(GfImTime, self.gf_struct, self.beta, self.n_tau) for name in self.block_names: - Delta_tau[name] << InverseFourier(self._Delta_iw[name]) + Delta_tau[name] << Fourier(self._Delta_iw[name]) Delta_tau_data = to_numpy_array(Delta_tau, self.block_names) remove_positive_eigenvalues(Delta_tau_data) @@ -190,7 +190,7 @@ def conv(i): return 2*i else: return 2*(i-self.n_orb) + 1 - for i, j, k, l in product(range(self.n_flavors), repeat=4): + for i, j, k, l in product(list(range(self.n_flavors)), repeat=4): if numpy.abs(self.u_mat[i,j,k,l]) > 1e-10: alps_index = (conv(i), conv(j), conv(l), conv(k)) # Here, l and k are swapped. U_nonzeros.append((alps_index, self.u_mat[i,j,k,l])) @@ -205,7 +205,7 @@ def conv(i): else: rot_single_block = block_diag(*[rot[name] for name in self.block_names]) rot_mat_alps = numpy.zeros((2*self.n_orb, 2*self.n_orb), dtype=complex) - for i, iv in product(range(2*self.n_orb), repeat=2): + for i, iv in product(list(range(2*self.n_orb)), repeat=2): rot_mat_alps[conv(i), iv] = rot_single_block[i, iv] # Set up input parameters for ALPS/CT-HYB @@ -224,14 +224,14 @@ def conv(i): } if not freqs_ph is None: - p_run['measurement.G2.on'] = 1 - p_run['measurement.G2.matsubara.frequencies_PH'] = 'freqs_PH.txt' + p_run['measurement.G2.matsubara.on'] = 1 + p_run['measurement.G2.matsubara.frequencies_PH'] = './freqs_PH.txt' if os.path.exists('./input.out.h5'): shutil.move('./input.out.h5', './input_prev.out.h5') # Set parameters specified by the user - for k, v in params_kw.items(): + for k, v in list(params_kw.items()): if k in internal_params: continue if k in p_run: @@ -239,15 +239,15 @@ def conv(i): p_run[k] = v with open('./input.ini', 'w') as f: - for k, v in p_run.items(): + for k, v in list(p_run.items()): print(k, " = ", v, file=f) with open('./hopping.txt', 'w') as f: - for i, j in product(range(self.n_flavors), repeat=2): + for i, j in product(list(range(self.n_flavors)), repeat=2): print('{} {} {:.15e} {:.15e}'.format(i, j, H0[i,j].real, H0[i,j].imag), file=f) with open('./delta.txt', 'w') as f: - for itau, f1, f2 in product(range(self.n_tau), range(self.n_flavors), range(self.n_flavors)): + for itau, f1, f2 in product(list(range(self.n_tau)), list(range(self.n_flavors)), list(range(self.n_flavors))): print('{} {} {} {:.15e} {:.15e}'.format(itau, f1, f2, Delta_tau_data[itau, f1, f2].real, Delta_tau_data[itau, f1, f2].imag), file=f) with open('./Uijkl.txt', 'w') as f: @@ -257,14 +257,14 @@ def conv(i): print('{} {} {} {} {} {:.15e} {:.15e}'.format(n, i, j, k, l, elem[1].real, elem[1].imag), file=f) with open('./basis.txt', 'w') as f: - for f1, f2 in product(range(self.n_flavors), range(self.n_flavors)): + for f1, f2 in product(list(range(self.n_flavors)), list(range(self.n_flavors))): print('{} {} {:.15e} {:.15e}'.format(f1, f2, rot_mat_alps[f1, f2].real, rot_mat_alps[f1, f2].imag), file=f) if not freqs_ph is None: with open('./freqs_PH.txt', 'w') as f: print(freqs_ph.shape[0], file=f) for i in range(freqs_ph.shape[0]): - print('{} {} {}'.format(*freqs_ph[i,:]), file=f) + print('{} {} {} {}'.format(i, *freqs_ph[i,:]), file=f) if _read('dry_run'): return @@ -306,14 +306,11 @@ def conv(i): # G_iw with 1/iwn tail for name in self.block_names: self._Gimp_iw[name] << LegendreToMatsubara(G_l[name]) - if triqs_major_version == 1: - self._Gimp_iw[name].tail.zero() - self._Gimp_iw[name].tail[1] = numpy.identity(G_l[name].N1) make_hermite_conjugate(self._Gimp_iw) # Two-particle GF if not freqs_ph is None: - data_G2 = float_to_complex_array(f['/G2/matsubara/data'][()]) + data_G2 = f['G2']['matsubara']['data'] data_G2 = data_G2.reshape((self.n_flavors, self.n_flavors, self.n_flavors, self.n_flavors, -1)) # from ALPS/CT-HYB to DCore notation self._G2loc_ph_sparse = data_G2.transpose((1,0,2,3,4))/self.beta diff --git a/python/impurity_solvers/alps_cthyb_seg.py b/src/dcore/impurity_solvers/alps_cthyb_seg.py similarity index 76% rename from python/impurity_solvers/alps_cthyb_seg.py rename to src/dcore/impurity_solvers/alps_cthyb_seg.py index 071ec351..15980661 100644 --- a/python/impurity_solvers/alps_cthyb_seg.py +++ b/src/dcore/impurity_solvers/alps_cthyb_seg.py @@ -15,14 +15,14 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function import numpy -from scipy.linalg import block_diag import os +import shutil +import sys from itertools import product -from ..pytriqs_gf_compat import * -from pytriqs.archive import HDFArchive -from pytriqs.operators import * +from triqs.gf import * +from h5 import HDFArchive +from triqs.operators import * from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, umat2dd, get_block_size from .base import SolverBase @@ -53,7 +53,7 @@ def to_numpy_array(g, names): # from (up,orb1), (up,orb2), ..., (down,orb1), (down,orb2), ... # to (up,orb1), (down,orb1), (up,orb2), (down,orb2), ... - norb = int(n_spin_orbital/2) + norb = n_spin_orbital//2 index = numpy.zeros(n_spin_orbital, dtype=int) index[0::2] = numpy.arange(norb) index[1::2] = numpy.arange(norb) + norb @@ -61,32 +61,68 @@ def to_numpy_array(g, names): return (data[:, :, index])[:, index, :] +# def assign_from_numpy_array(g, data, names): +# """ +# Does inversion of to_numpy_array +# data[spin,orb,iw] +# g[spin].data[iw,orb1,orb2] +# """ +# # print(g.n_blocks) +# if g.n_blocks != 2: +# raise RuntimeError("n_blocks={} must be 1 or 2.".format(g.n_blocks)) +# +# norb = data.shape[1] +# niw = data.shape[2] +# # print(data.shape) +# # print("norb:", norb) +# +# # check number of Matsubara frequency +# assert data.shape[2]*2 == g[names[0]].data.shape[0] +# # print(g[names[0]].data.shape) +# +# for spin in range(2): +# for orb in range(norb): +# # print(orb, spin, names[spin]) +# # positive frequency +# g[names[spin]].data[niw:, orb, orb] = data[spin][orb][:] +# # negative frequency +# g[names[spin]].data[:niw, orb, orb] = numpy.conj(data[spin][orb][::-1]) + + def assign_from_numpy_array(g, data, names): """ Does inversion of to_numpy_array - data[spin,orb,iw] - g[spin].data[iw,orb1,orb2] - """ - # print(g.n_blocks) - if g.n_blocks != 2: - raise RuntimeError("n_blocks={} must be 1 or 2.".format(g.n_blocks)) - norb = data.shape[1] - niw = data.shape[2] - # print(data.shape) - # print("norb:", norb) + assign from + data[i, iw] (i=(orb,spin)) + to + g[spin].data[iw,orb1,orb2] (w/o SO) (spin='up', 'down') + g['ud'].data[iw,i1,i2] (w/ SO) - # check number of Matsubara frequency - assert data.shape[2]*2 == g[names[0]].data.shape[0] - # print(g[names[0]].data.shape) + """ + + if g.n_blocks > 2: + raise RuntimeError("n_blocks={} must be 1 or 2.".format(g.n_blocks)) - for spin in range(2): - for orb in range(norb): - # print(orb, spin, names[spin]) + # (n_sp, n_inner) = (2, n_orb) w/o SO + # (1, 2*n_orb) w/ SO + n_sp = g.n_blocks + n_inner = data.shape[0] // n_sp + niw = data.shape[1] + + # array which data are assigned from + data_from = data.reshape(n_inner, n_sp, niw) + + # assign data_from to g + for sp in range(n_sp): + # array which data are assigned to + data_to = g[names[sp]].data + assert data_to.shape == (2*niw, n_inner, n_inner) + for i in range(n_inner): # positive frequency - g[names[spin]].data[niw:, orb, orb] = data[spin][orb][:] + data_to[niw:, i, i] = data_from[i, sp, :] # negative frequency - g[names[spin]].data[:niw, orb, orb] = numpy.conj(data[spin][orb][::-1]) + data_to[:niw, i, i] = numpy.conj(data_from[i, sp, ::-1]) def dcore2alpscore(dcore_U): @@ -131,11 +167,6 @@ def func(u): print("", file=f) -def set_tail(g_block): - for bname, gf in g_block: - gf.tail.zero() - gf.tail[1] = numpy.identity(gf.N1) - class ALPSCTHYBSEGSolver(SolverBase): @@ -214,6 +245,7 @@ def solve(self, rot, mpirun_command, params_kw): 'exec_path' : '', 'random_seed_offset' : 0, 'dry_run' : False, + 'neglect_offdiagonal' : True, } def _read(key): @@ -258,9 +290,41 @@ def _read(key): self._Delta_iw = delta(self._G0_iw) Delta_tau = make_block_gf(GfImTime, self.gf_struct, self.beta, self.n_tau) for name in self.block_names: - Delta_tau[name] << InverseFourier(self._Delta_iw[name]) + Delta_tau[name] << Fourier(self._Delta_iw[name]) Delta_tau_data = to_numpy_array(Delta_tau, self.block_names) + # check if H0 is diagonal + H0_offdiag = H0.copy() + for i in range(H0_offdiag.shape[0]): + H0_offdiag[i, i] = 0 + if numpy.linalg.norm(H0_offdiag) > 1e-6: + print("\nWARNING: The local Hamiltonian is not diagonal", file=sys.stderr) + print("H0_loc =\n{}".format(H0), file=sys.stderr) + if _read('neglect_offdiagonal'): + print("--> continue. To stop calculation, set neglect_offdiagonal{bool}=False", file=sys.stderr) + else: + print("--> exit. To neglect this warning, set neglect_offdiagonal{bool}=True", file=sys.stderr) + exit(1) + + # TODO: check Delta_tau_data + # Delta_{ab}(tau) should be diagonal, real, negative + + # rotate H0 and Delta_tau if rot is given + if rot is not None: + raise ValueError("basis_rotation is not supported in alps_cthyb_seg") + + # rot^H . H0 . rot + # rot_mat = numpy.zeros((2*self.n_orb, 2*self.n_orb), dtype=complex) + # if self.use_spin_orbit: + # rot_mat_4dim = rot_mat.reshape((1, 2*self.n_orb, 1, 2*self.n_orb)) + # else: + # rot_mat_4dim = rot_mat.reshape((2, self.n_orb, 2, self.n_orb)) + # for sp, name in enumerate(self.block_names): + # # rot_mat[sp*self.n_orb:(sp+1)*self.n_orb, sp*self.n_orb:(sp+1)*self.n_orb] = rot[name] + # rot_mat_4dim[sp, :, sp, :] = rot[name] + # H0_diag = numpy.dot(rot_mat.conjugate().T, numpy.dot(H0, rot_mat)) + # print(H0_diag) + # (1c) Set U_{ijkl} for the solver # Set up input parameters and files for ALPS/CTHYB-SEG @@ -289,9 +353,6 @@ def _read(key): for k, v in p_run.items(): print(k, " = ", v, file=f) - # TODO: check Delta_tau_deta - # Delta_{ab}(tau) should be diagonal, real, negative - with open('./delta', 'w') as f: for itau in range(self.n_tau): print('{}'.format(itau), file=f, end="") @@ -305,9 +366,11 @@ def _read(key): write_Umatrix(U, Uprime, J, self.n_orb) with open('./MUvector', 'w') as f: - for orb in range(self.n_orb): - for spin in range(2): - print('{:.15e} '.format(-H0[2*orb+spin][2*orb+spin].real), file=f, end="") + # for orb in range(self.n_orb): + # for spin in range(2): + # print('{:.15e} '.format(-H0[2*orb+spin][2*orb+spin].real), file=f, end="") + for i in range(2*self.n_orb): + print('{:.15e} '.format(-H0[i, i].real), file=f, end="") print("", file=f) if _read('dry_run'): @@ -333,22 +396,25 @@ def _read(key): # self._Gimp_iw def set_blockgf_from_h5(sigma, group): - swdata = numpy.zeros((2, self.n_orb, self.n_iw), dtype=complex) + # swdata = numpy.zeros((2, self.n_orb, self.n_iw), dtype=complex) + swdata = numpy.zeros((2*self.n_orb, self.n_iw), dtype=complex) with HDFArchive('sim.h5', 'r') as f: - for orb in range(self.n_orb): - for spin in range(2): - swdata_array = f[group][str(orb*2+spin)]["mean"]["value"] - assert swdata_array.dtype == numpy.complex - assert swdata_array.shape == (self.n_iw,) - swdata[spin, orb, :] = swdata_array + # for orb in range(self.n_orb): + # for spin in range(2): + # swdata_array = f[group][str(orb*2+spin)]["mean"]["value"] + # assert swdata_array.dtype == numpy.complex + # assert swdata_array.shape == (self.n_iw,) + # swdata[spin, orb, :] = swdata_array + for i in range(2*self.n_orb): + swdata_array = f[group][str(i)]["mean"]["value"] + assert swdata_array.dtype == numpy.complex + assert swdata_array.shape == (self.n_iw,) + swdata[i, :] = swdata_array assign_from_numpy_array(sigma, swdata, self.block_names) set_blockgf_from_h5(self._Sigma_iw, "S_omega") set_blockgf_from_h5(self._Gimp_iw, "G_omega") - if triqs_major_version == 1: - set_tail(self._Gimp_iw) - # self.quant_to_save['nn_equal_time'] nn_equal_time = self._get_results("nn", 1, orbital_symmetrize=True, stop_if_data_not_exist=False) # [(s1,o1), (s2,o2), 0] diff --git a/python/impurity_solvers/base.py b/src/dcore/impurity_solvers/base.py similarity index 84% rename from python/impurity_solvers/base.py rename to src/dcore/impurity_solvers/base.py index dc5e5215..3e793eeb 100644 --- a/python/impurity_solvers/base.py +++ b/src/dcore/impurity_solvers/base.py @@ -15,17 +15,14 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from ..pytriqs_gf_compat import * -from pytriqs.archive import HDFArchive -from pytriqs.operators import * +from triqs.gf import * +from h5 import HDFArchive +from triqs.operators import * from itertools import * import numpy -import subprocess import os -import shlex import copy from ..tools import * @@ -65,7 +62,7 @@ def __init__(self, beta, gf_struct, u_mat, n_iw=1025): raise RuntimeError("gf_struct cannot contain more than two blocks.") allowed_block_names = ['up', 'down', 'ud'] - if not numpy.all([name in allowed_block_names for name in gf_struct.keys()]): + if not numpy.all([name in allowed_block_names for name in list(gf_struct.keys())]): raise RuntimeError("Allowed block names are up, down, ud.") # Member variables @@ -73,7 +70,7 @@ def __init__(self, beta, gf_struct, u_mat, n_iw=1025): self.gf_struct = gf_struct self.u_mat = u_mat self.n_iw = n_iw - self.dims = numpy.array([len(indices) for name, indices in self.gf_struct.items()]) + self.dims = numpy.array([len(indices) for name, indices in list(self.gf_struct.items())]) self.n_flavors = numpy.sum(self.dims) self.use_spin_orbit = (len(gf_struct) == 1) self.n_orb = int(self.n_flavors/2) @@ -150,7 +147,7 @@ def solve(self, rot, mpirun_command, params): # Set self.Gimp_iw, self.G_tau, self.Sigma_iw - def calc_G2loc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): + def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): """ Compute Xloc(m, n, n') in p-h channel and chi_loc(m) (optional) @@ -177,7 +174,7 @@ def calc_G2loc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): """ pass - def calc_G2loc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): + def calc_Xloc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): """ Compute Xloc(m, n, n') in p-h channel only for specified frequency points and chi_loc(m) (optional) @@ -201,12 +198,53 @@ def calc_G2loc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw) Returns ------- - Xloc + Xloc: ndarray or dict + ndarray: (n_flavors, n_flavors, n_flavors, n_flavors, n_freqs) + dict: key is (flavor0, flavor1, flavor2, flavor3), val is a ndarray of size (n_freqs,) chi_loc """ pass + def calc_G2loc_ph_sparse(self, rot, mpirun_command, freqs_ph, params_kw): + """ + Compute G2(m, n, n') in p-h channel only for specified frequency points. + The definition of G2 is given in Eq. (3) of note/bse.pdf. + + Parameters + ---------- + rot + mpirun_command: + The same as solve() + + freqs_ph: 2d int ndarray of shape (n_freqs, 3) + The three integers at each row represent one bosonic frequency and two fermionic frequencies + in the particle-hole convention. + These frequencies must be given in the order of (boson, fermion, fermion). + + params_kw: + The same as solve() + + Returns + ------- + G2loc: ndarray or dict + ndarray: (n_flavors, n_flavors, n_flavors, n_flavors, n_freqs) + dict: key is (flavor0, flavor1, flavor2, flavor3), val is a ndarray of size (n_freqs,) + + """ + Xloc, _ = self.calc_Xloc_ph_sparse(rot, mpirun_command, freqs_ph, 0, params_kw) + # Convert Xloc to G2 using Eq. (4) in note/bse.pdf: + # G2loc_{pqrs} = beta * Xloc_{qprs} + if isinstance(Xloc, numpy.ndarray): + return self.beta * Xloc.transpose((1,0,2,3,4)) + elif isinstance(Xloc, dict): + G2loc = {} + for k, v in Xloc.items(): + G2loc[(k[1], k[0], k[2], k[3])] = self.beta * v + return G2loc + else: + raise ValueError("Xloc must be a ndarray or a dict!") + @classmethod def is_gf_realomega_available(cls): @@ -216,6 +254,9 @@ def is_gf_realomega_available(cls): def creat_mapping_flatten_index(gf_struct): # Map (block_name, index) to an index in the flatten spin-orbital space # If blocks are 'up' and 'down', 'up' appears FIRST. + if isinstance(gf_struct, list): + gf_struct = {x[0]: x[1] for x in gf_struct} + to_flatten_index = {} if len(gf_struct) == 1: from_flatten_index = [] @@ -248,7 +289,7 @@ def make_h_int(u_mat, gf_struct): _, from_flatten_index = creat_mapping_flatten_index(gf_struct) ham = Operator() - for i1, i2, i3, i4 in product(range(2*n_orb), repeat=4): + for i1, i2, i3, i4 in product(list(range(2*n_orb)), repeat=4): ham += 0.5 * u_mat[i1, i2, i3, i4] \ * c_dag(*from_flatten_index[i1]) * c_dag(*from_flatten_index[i2]) \ * c(*from_flatten_index[i4]) * c(*from_flatten_index[i3]) @@ -268,7 +309,7 @@ def rotate_basis(rot, use_spin_orbit, u_matrix, Gfs=[], direction='forward'): return _rotate_basis(rot, u_matrix, use_spin_orbit, Gfs) elif direction == 'backward': rot_conj_trans = {} - for name, r in rot.items(): + for name, r in list(rot.items()): rot_conj_trans[name] = r.conjugate().transpose() return _rotate_basis(rot_conj_trans, u_matrix, use_spin_orbit, Gfs) else: diff --git a/python/impurity_solvers/null_solver.py b/src/dcore/impurity_solvers/null_solver.py similarity index 92% rename from python/impurity_solvers/null_solver.py rename to src/dcore/impurity_solvers/null_solver.py index e8410155..d1793675 100644 --- a/python/impurity_solvers/null_solver.py +++ b/src/dcore/impurity_solvers/null_solver.py @@ -15,14 +15,10 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -import numpy -from itertools import product -from ..pytriqs_gf_compat import * -# from pytriqs.archive import HDFArchive -from pytriqs.operators import * +from triqs.gf import * +from triqs.operators import * from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0 from .base import SolverBase @@ -71,7 +67,7 @@ def solve(self, rot, mpirun_command, params_kw): self._Delta_iw = delta(self._G0_iw) Delta_tau = make_block_gf(GfImTime, self.gf_struct, self.beta) for name, block in self._Delta_iw: - Delta_tau[name] << InverseFourier(self._Delta_iw[name]) + Delta_tau[name] << Fourier(self._Delta_iw[name]) # (1c) Set U_{ijkl} for the solver # for i, j, k, l in product(range(self.n_flavors), repeat=4): diff --git a/python/impurity_solvers/pomerol.py b/src/dcore/impurity_solvers/pomerol.py similarity index 87% rename from python/impurity_solvers/pomerol.py rename to src/dcore/impurity_solvers/pomerol.py index 3cc678b1..b496d177 100644 --- a/python/impurity_solvers/pomerol.py +++ b/src/dcore/impurity_solvers/pomerol.py @@ -15,21 +15,20 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy from itertools import product import os import subprocess -from ..pytriqs_gf_compat import * -# from pytriqs.archive import HDFArchive -from pytriqs.operators import * +from triqs.gf import * +from triqs.operators import * from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, extract_bath_params from .base import SolverBase -VERSION_REQUIRED = 1.4 +VERSION_REQUIRED = 1.5 def check_version(_mpirun_command, _exec_path): @@ -90,7 +89,7 @@ def set_tail(g_block): def decompose_index(index, n_orb): - spn = index / n_orb + spn = index // n_orb orb = index % n_orb return spn, orb @@ -168,7 +167,7 @@ def solve(self, rot, mpirun_command, params_kw): } with open(file_pomerol, "w") as f: - for key, val in params_pomerol.items(): + for key, val in list(params_pomerol.items()): if val is not None: print(key, "=", val, file=f) @@ -200,19 +199,19 @@ def solve(self, rot, mpirun_command, params_kw): # save H0 into a file with open(file_h0, "w") as f: - for i, j in product(range(h0_full.shape[0]), range(h0_full.shape[1])): + for i, j in product(list(range(h0_full.shape[0])), list(range(h0_full.shape[1]))): # TODO: real or complex if abs(h0_full[i, j]) != 0: - # print(i, j, h0_full[i,j].real, h0_full[i,j].imag, file=f) - print(i, j, h0_full[i, j].real, file=f) + print(i, j, h0_full[i,j].real, h0_full[i,j].imag, file=f) + # print(i, j, h0_full[i, j].real, file=f) # (1c) Set U_{ijkl} for the solver with open(file_umat, "w") as f: - for i, j, k, l in product(range(self.n_flavors), repeat=4): + for i, j, k, l in product(list(range(self.n_flavors)), repeat=4): # TODO: real or complex if abs(self.u_mat[i, j, k, l]) != 0: - # print(i, j, k, l, self.u_mat[i, j, k, l].real, self.u_mat[i, j, k, l].imag, file=f) - print(i, j, k, l, self.u_mat[i, j, k, l].real, file=f) + print(i, j, k, l, self.u_mat[i, j, k, l].real, self.u_mat[i, j, k, l].imag, file=f) + #print(i, j, k, l, self.u_mat[i, j, k, l].real, file=f) # (2) Run a working horse with open('./stdout.log', 'w') as output_f: @@ -223,16 +222,13 @@ def solve(self, rot, mpirun_command, params_kw): # self._Gimp_iw # load data as a complex type - gf_1d = numpy.loadtxt(file_gf).view(complex).reshape(-1) + gf_1d = numpy.loadtxt(file_gf).view(numpy.complex128).reshape(-1) if not self.use_spin_orbit: gf = gf_1d.reshape((2, self.n_orb, self.n_orb, self.n_iw)) else: gf = gf_1d.reshape((1, self.n_flavors, self.n_flavors, self.n_iw)) assign_from_numpy_array(self._Gimp_iw, gf, self.block_names) - if triqs_major_version == 1: - set_tail(self._Gimp_iw) - # Compute Sigma_iw # NOTE: # compute G0(iw) from h0_mat instead of using self._G0_iw, because @@ -240,21 +236,21 @@ def solve(self, rot, mpirun_command, params_kw): # solver (see extract_H0 for details). # Rearrange indices (imp_up, imp_dn, bath_up, bath_dn) --> (imp_up, bath_up, imp_dn bath_dn) - index_order = range(self.n_orb) # imp_up - index_order += range(2*self.n_orb, 2*self.n_orb + n_bath) # bath_up - index_order += range(self.n_orb, 2*self.n_orb) # imp_dn - index_order += range(2*self.n_orb + n_bath, 2*self.n_orb + 2*n_bath) # bath_dn + index_order = list(range(self.n_orb)) # imp_up + index_order += list(range(2*self.n_orb, 2*self.n_orb + n_bath)) # bath_up + index_order += list(range(self.n_orb, 2*self.n_orb)) # imp_dn + index_order += list(range(2*self.n_orb + n_bath, 2*self.n_orb + 2*n_bath)) # bath_dn index_order = numpy.array(index_order) h0_updn = h0_full[index_order, :][:, index_order] # Cut H0 into block structure n_block = len(self.gf_struct) - n_inner = h0_full.shape[0] / n_block + n_inner = h0_full.shape[0] // n_block h0_block = [h0_updn[s*n_inner:(s+1)*n_inner, s*n_inner:(s+1)*n_inner] for s in range(n_block)] # Construct G0 including bath sites bath_names = [ "bath" + str(i_bath) for i_bath in range(n_bath)] - gf_struct_full = { block: list(inner_names) + bath_names for block, inner_names in self.gf_struct.items()} + gf_struct_full = { block: list(inner_names) + bath_names for block, inner_names in list(self.gf_struct.items())} g0_full = make_block_gf(GfImFreq, gf_struct_full, self.beta, self.n_iw) g0_full << iOmega_n for i, block in enumerate(self.block_names): @@ -265,20 +261,20 @@ def solve(self, rot, mpirun_command, params_kw): g0_imp = make_block_gf(GfImFreq, self.gf_struct, self.beta, self.n_iw) for block in self.block_names: for o1, o2 in product(self.gf_struct[block], repeat=2): - g0_imp[block][o1, o2] << g0_full[block][o1, o2] + g0_imp[block].data[:, o1, o2] = g0_full[block].data[:, o1, o2] self._Sigma_iw << inverse(g0_imp) - inverse(self._Gimp_iw) def _read_common(self, dir_name, fac=1.0): g2_loc = {} - for i1, i2, i3, i4 in product(range(self.n_flavors), repeat=4): + for i1, i2, i3, i4 in product(list(range(self.n_flavors)), repeat=4): filename = dir_name + "/%d_%d_%d_%d.dat" % (i1, i2, i3, i4) if not os.path.exists(filename): continue print(" reading", filename) # load data as a complex type - data = numpy.loadtxt(filename).view(complex).reshape(-1) + data = numpy.loadtxt(filename).view(numpy.complex128).reshape(-1) g2_loc[(i1, i2, i3, i4)] = data * fac @@ -292,7 +288,7 @@ def _read_chiloc(self, params_kw): dir_suscep = params_kw.get('dir_suscep', './susceptibility') return self._read_common(dir_suscep) - def calc_G2loc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): + def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): """ compute local G2 in p-h channel X_loc = < c_{i1}^+ ; c_{i2} ; c_{i4}^+ ; c_{i3} > @@ -326,14 +322,14 @@ def calc_G2loc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw): g2_loc = self._read_g2loc(params_kw) # 1d array --> (wb, wf1, wf2) - for key, data in g2_loc.items(): + for key, data in list(g2_loc.items()): g2_loc[key] = data.reshape((num_wb, 2*num_wf, 2*num_wf)) chi_loc = self._read_chiloc(params_kw) return g2_loc, chi_loc - def calc_G2loc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): + def calc_Xloc_ph_sparse(self, rot, mpirun_command, freqs_ph, num_wb, params_kw): """ Parameters diff --git a/python/impurity_solvers/triqs_cthyb.py b/src/dcore/impurity_solvers/triqs_cthyb.py similarity index 96% rename from python/impurity_solvers/triqs_cthyb.py rename to src/dcore/impurity_solvers/triqs_cthyb.py index 1ed6d589..b1f82461 100644 --- a/python/impurity_solvers/triqs_cthyb.py +++ b/src/dcore/impurity_solvers/triqs_cthyb.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from .base import PytriqsMPISolver diff --git a/python/impurity_solvers/triqs_cthyb_impl.py b/src/dcore/impurity_solvers/triqs_cthyb_impl.py similarity index 92% rename from python/impurity_solvers/triqs_cthyb_impl.py rename to src/dcore/impurity_solvers/triqs_cthyb_impl.py index 7e3d7e0d..abe7e650 100644 --- a/python/impurity_solvers/triqs_cthyb_impl.py +++ b/src/dcore/impurity_solvers/triqs_cthyb_impl.py @@ -15,19 +15,16 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function import argparse -import copy import sys import os -import numpy -from pytriqs.applications.impurity_solvers.cthyb import Solver as TRIQSCTHYBSolver +from triqs_cthyb import Solver as TRIQSCTHYBSolver from .base import rotate_basis, make_h_int -from pytriqs.archive.hdf_archive import HDFArchive -import pytriqs.utility.mpi as mpi +from h5 import HDFArchive +import triqs.utility.mpi as mpi from ..tools import convert_to_built_in_scalar_type @@ -44,6 +41,8 @@ def main(input_file, output_file): rot = h['rot'] if 'rot' in h else None beta = h['beta'] gf_struct = h['gf_struct'] + # convert a dict to a list of pairs [ (str,[int,...]), ...] + gf_struct = [(k, list(v)) for k, v in gf_struct.items()] u_mat = h['u_mat'] n_iw = h['n_iw'] G0_iw = h['G0_iw'] diff --git a/python/impurity_solvers/triqs_hubbard_I.py b/src/dcore/impurity_solvers/triqs_hubbard_I.py similarity index 97% rename from python/impurity_solvers/triqs_hubbard_I.py rename to src/dcore/impurity_solvers/triqs_hubbard_I.py index 979cef9c..d685fe2f 100644 --- a/python/impurity_solvers/triqs_hubbard_I.py +++ b/src/dcore/impurity_solvers/triqs_hubbard_I.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from .base import PytriqsMPISolver diff --git a/src/dcore/impurity_solvers/triqs_hubbard_I_impl.py b/src/dcore/impurity_solvers/triqs_hubbard_I_impl.py new file mode 100644 index 00000000..847ad21c --- /dev/null +++ b/src/dcore/impurity_solvers/triqs_hubbard_I_impl.py @@ -0,0 +1,90 @@ +# +# DCore -- Integrated DMFT software for correlated electrons +# Copyright (C) 2017 The University of Tokyo +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# + +import argparse +import sys +import os + +from triqs_hubbardI import Solver +from .base import make_h_int + +from h5 import HDFArchive +import triqs.utility.mpi as mpi + +from ..tools import convert_to_built_in_scalar_type + + +def main(input_file, output_file): + """ + Solve the impurity problem. + """ + + import time + t_start = time.time() + + with HDFArchive(os.path.abspath(input_file), 'r') as h: + rot = h['rot'] if 'rot' in h else None + beta = h['beta'] + gf_struct = h['gf_struct'] + # convert a dict to a list of pairs [ (str,[int,...]), ...] + gf_struct = [(k, list(v)) for k, v in gf_struct.items()] + u_mat = h['u_mat'] + n_iw = h['n_iw'] + G0_iw = h['G0_iw'] + params = h['params'] + + if rot is not None: + raise RuntimeError("TRIQS/HubbardI interface does not support basis rotation!") + + h_int = make_h_int(u_mat, gf_struct) + + # Create a working horse + S = Solver(beta, gf_struct, n_iw) + S.G0_iw << G0_iw + + for k in params: + # e.g. numpy.bool_ to bool + params[k] = convert_to_built_in_scalar_type(params[k]) + + S.solve(h_int=h_int, **params) + + # Retrieve results from the working horse + Sigma_iw = S.Sigma_iw.copy() + G_iw = S.G_iw.copy() + + if mpi.is_master_node(): + with HDFArchive(os.path.abspath(output_file), 'w') as h: + h['Sigma_iw'] = Sigma_iw + h['Gimp_iw'] = G_iw + + t_end = time.time() + if mpi.is_master_node(): + print('TRIQS/hubbardI ran for {} seconds.'.format(t_end-t_start)) + +if __name__ == '__main__': + try: + parser = argparse.ArgumentParser(description='Wrapper program for TRIQS/hubbardI') + parser.add_argument('input_file') + parser.add_argument('output_file') + args = parser.parse_args() + main(args.input_file, args.output_file) + except Exception as e: + import traceback + traceback.print_exc() + print("Unexpected error:", e) + sys.exit(1) \ No newline at end of file diff --git a/python/lattice_models/__init__.py b/src/dcore/lattice_models/__init__.py similarity index 100% rename from python/lattice_models/__init__.py rename to src/dcore/lattice_models/__init__.py diff --git a/python/lattice_models/base.py b/src/dcore/lattice_models/base.py similarity index 97% rename from python/lattice_models/base.py rename to src/dcore/lattice_models/base.py index 1f19a6bb..21a2863d 100644 --- a/python/lattice_models/base.py +++ b/src/dcore/lattice_models/base.py @@ -15,10 +15,10 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from .tools import gen_kpath -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive class LatticeModel(object): diff --git a/python/lattice_models/external_model.py b/src/dcore/lattice_models/external_model.py similarity index 97% rename from python/lattice_models/external_model.py rename to src/dcore/lattice_models/external_model.py index 10b11b09..04758d63 100644 --- a/python/lattice_models/external_model.py +++ b/src/dcore/lattice_models/external_model.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import os import numpy @@ -23,7 +23,7 @@ from .base import LatticeModel from .tools import set_nk, XNode -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive class ExternalModel(LatticeModel): diff --git a/python/lattice_models/predefined_models.py b/src/dcore/lattice_models/predefined_models.py similarity index 95% rename from python/lattice_models/predefined_models.py rename to src/dcore/lattice_models/predefined_models.py index d98d0e23..0ce03454 100644 --- a/python/lattice_models/predefined_models.py +++ b/src/dcore/lattice_models/predefined_models.py @@ -15,14 +15,14 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + # DO NOT IMPORT GLOBALLY ANY MODULE DEPENDING ON MPI import os import numpy import scipy from itertools import product -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive from .base import LatticeModel @@ -72,7 +72,7 @@ def _call_Hk_converter(seedname, nelec, norb, Hk, weight): weight : [nkbz] or None weight for k """ - from ..converters.hk_converter import HkConverter + from dcore.converters.hk import HkConverter nkbz = Hk.shape[0] #assert nelec <= norb @@ -102,9 +102,9 @@ def _call_Hk_converter(seedname, nelec, norb, Hk, weight): # Write H(k) for ik in range(nkbz): - for iorb, jorb in product(range(norb), repeat=2): + for iorb, jorb in product(list(range(norb)), repeat=2): print("{}".format(Hk[ik,iorb,jorb].real), file=f) - for iorb, jorb in product(range(norb), repeat=2): + for iorb, jorb in product(list(range(norb)), repeat=2): print("{}".format(Hk[ik,iorb,jorb].imag), file=f) converter = HkConverter(filename=seedname + ".inp", hdf_filename=seedname+".h5") @@ -219,12 +219,12 @@ def generate_model_file(self): # Since Hk_converter does support SO=1, we create a model file for a spinless model. if spin_orbit: - for ik, (ik0, ik1, ik2) in enumerate(product(range(nkdiv[0]), range(nkdiv[1]), range(nkdiv[2]))): + for ik, (ik0, ik1, ik2) in enumerate(product(list(range(nkdiv[0])), list(range(nkdiv[1])), list(range(nkdiv[2])))): Hk_ud = self.Hk( 2*numpy.pi*numpy.array((ik0, ik1, ik2))/float(nk)) assert numpy.allclose(Hk_ud[0:norb, 0:norb], Hk_ud[norb:2*norb, norb:2*norb]) Hk[ik, :, :] = Hk_ud[0:norb, 0:norb] else: - for ik, (ik0, ik1, ik2) in enumerate(product(range(nkdiv[0]), range(nkdiv[1]), range(nkdiv[2]))): + for ik, (ik0, ik1, ik2) in enumerate(product(list(range(nkdiv[0])), list(range(nkdiv[1])), list(range(nkdiv[2])))): Hk_up_down = self.Hk( 2*numpy.pi*numpy.array((ik0, ik1, ik2))/float(nk)) assert numpy.allclose(Hk_up_down[0], Hk_up_down[1]) Hk[ik, :, :] = Hk_up_down[0] diff --git a/python/lattice_models/tools.py b/src/dcore/lattice_models/tools.py similarity index 98% rename from python/lattice_models/tools.py rename to src/dcore/lattice_models/tools.py index 22c16c35..19fc5b2e 100644 --- a/python/lattice_models/tools.py +++ b/src/dcore/lattice_models/tools.py @@ -15,13 +15,13 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy import sys from collections import namedtuple -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive from ..tools import pauli_matrix from ..program_options import parse_knode, parse_bvec diff --git a/python/lattice_models/wannier90_model.py b/src/dcore/lattice_models/wannier90_model.py similarity index 97% rename from python/lattice_models/wannier90_model.py rename to src/dcore/lattice_models/wannier90_model.py index da10b884..e30e34bb 100644 --- a/python/lattice_models/wannier90_model.py +++ b/src/dcore/lattice_models/wannier90_model.py @@ -15,15 +15,14 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -import re + import numpy -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive from .base import LatticeModel from .tools import set_nk -from ..converters.wannier90_converter import Wannier90Converter +from dcore.converters.wannier90 import Wannier90Converter def _generate_w90_converter_input(nkdiv, params, f): """ diff --git a/python/manip_database.py b/src/dcore/manip_database.py similarity index 96% rename from python/manip_database.py rename to src/dcore/manip_database.py index c87210f0..dd7e2616 100644 --- a/python/manip_database.py +++ b/src/dcore/manip_database.py @@ -16,12 +16,12 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy import os import copy -from pytriqs.archive.hdf_archive import HDFArchive +from h5 import HDFArchive def expand_block_diag_matrix(mat1, mat2): @@ -87,9 +87,9 @@ def set_group(self, grp): if grp not in ar: return False ar = ar[grp] - self.data = {key: ar[key] for key in ar.keys()} + self.data = {key: ar[key] for key in list(ar.keys())} print("\n*** grp = " + grp) - print(self.data.keys()) + print(list(self.data.keys())) if 'n_k' in self.data: self.nk = self.data['n_k'] @@ -116,7 +116,7 @@ def save(self, h5_file_out, grp): ar.create_group(grp) ar = ar[grp] - for key, d in data_save.items(): + for key, d in list(data_save.items()): ar[key] = d def update(self, key): diff --git a/src/dcore/mpi_command.py b/src/dcore/mpi_command.py new file mode 100644 index 00000000..4114d86d --- /dev/null +++ b/src/dcore/mpi_command.py @@ -0,0 +1,6 @@ +import os + +default_mpi_command = "mpirun -np #" + +if 'DCORE_MPIRUN_COMMAND' in os.environ: + default_mpi_command = os.environ['DCORE_MPIRUN_COMMAND'] diff --git a/python/numdiff.py b/src/dcore/numdiff.py similarity index 98% rename from python/numdiff.py rename to src/dcore/numdiff.py index f3379a78..64d962b7 100644 --- a/python/numdiff.py +++ b/src/dcore/numdiff.py @@ -16,7 +16,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys diff --git a/tools/openmx2dcore.py b/src/dcore/openmx2dcore.py similarity index 98% rename from tools/openmx2dcore.py rename to src/dcore/openmx2dcore.py index b981439d..ea823e6b 100644 --- a/tools/openmx2dcore.py +++ b/src/dcore/openmx2dcore.py @@ -16,7 +16,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys import numpy @@ -124,10 +124,8 @@ def openmx2dcore(system_name, seedname): print("", file=f) -if __name__ == '__main__': - +def run(): args = sys.argv - if len(args) != 3: print("\nUsage:\n") print(" $ openmx2dcore.py {system.name in openmx-input} {seedname}\n") diff --git a/python/option_tables.py b/src/dcore/option_tables.py similarity index 95% rename from python/option_tables.py rename to src/dcore/option_tables.py index 3399be7c..436d2468 100644 --- a/python/option_tables.py +++ b/src/dcore/option_tables.py @@ -15,17 +15,13 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys import numpy -from program_options import * - -# Python3.x -#from io import StringIO +from .program_options import * -# Python2.7 -from io import BytesIO as StringIO +from io import StringIO def readable_type_string(t): if t == int: diff --git a/python/program_options.py b/src/dcore/program_options.py similarity index 97% rename from python/program_options.py rename to src/dcore/program_options.py index 2581fb4b..118a259e 100644 --- a/python/program_options.py +++ b/src/dcore/program_options.py @@ -15,16 +15,16 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from typed_parser import * + +from .typed_parser import * import numpy import re import ast from collections import namedtuple -from mpi_command import default_mpi_command +from .mpi_command import default_mpi_command def create_parser(target_sections=None): @@ -188,7 +188,7 @@ def parse_parameters(params): # Set [model][norb_inequiv_sh] nsh = params['model']['n_inequiv_shells'] - params['model']['norb_inequiv_sh'] = numpy.array(map(int, re.findall(r'\d+', params['model']['norb']))) + params['model']['norb_inequiv_sh'] = numpy.array(list(map(int, re.findall(r'\d+', params['model']['norb'])))) if len(params['model']['norb_inequiv_sh']) != nsh: raise RuntimeError("Wrong number of entries in norb!") @@ -226,8 +226,8 @@ def parse_knode(knode_string): knode = [] try: for _list in knode_list: - _knode = filter(lambda w: len(w) > 0, re.split(r'[)(,]', _list)) - knode.append(KNode(label = _knode[0], kvec = numpy.array(map(float, _knode[1:4])))) + _knode = [w for w in re.split(r'[)(,]', _list) if len(w) > 0] + knode.append(KNode(label = _knode[0], kvec = numpy.array(list(map(float, _knode[1:4]))))) except RuntimeError: raise RuntimeError("Error ! Format of knode is wrong.") return knode diff --git a/python/sparse_sampling/__init__.py b/src/dcore/sparse_sampling/__init__.py similarity index 100% rename from python/sparse_sampling/__init__.py rename to src/dcore/sparse_sampling/__init__.py diff --git a/python/sparse_sampling/ph.py b/src/dcore/sparse_sampling/ph.py similarity index 97% rename from python/sparse_sampling/ph.py rename to src/dcore/sparse_sampling/ph.py index 4630cda7..7fabac39 100644 --- a/python/sparse_sampling/ph.py +++ b/src/dcore/sparse_sampling/ph.py @@ -1,4 +1,4 @@ -from __future__ import print_function + import numpy from itertools import product @@ -109,7 +109,7 @@ sizes_box, offsets_box = mpi_split(n_freqs_box, comm.size) freqs_f_box = numpy.empty((n_freqs_box, 2), dtype=int) - for idx, (i, j) in enumerate(product(range(2*num_wf), repeat=2)): + for idx, (i, j) in enumerate(product(list(range(2*num_wf)), repeat=2)): freqs_f_box[idx, :] = (i-num_wf, j-num_wf) freqs_f_box_local = freqs_f_box[offsets_box[rank]:offsets_box[rank]+sizes_box[rank], :] diff --git a/python/sparse_sampling/three_freqs.py b/src/dcore/sparse_sampling/three_freqs.py similarity index 97% rename from python/sparse_sampling/three_freqs.py rename to src/dcore/sparse_sampling/three_freqs.py index 677cda17..0e1461a2 100644 --- a/python/sparse_sampling/three_freqs.py +++ b/src/dcore/sparse_sampling/three_freqs.py @@ -1,4 +1,4 @@ -from __future__ import print_function + import numpy from itertools import product @@ -99,7 +99,7 @@ for boson_freq in range(num_wb): # List of frequencies in the notation of four fermionic frequencies freqs_box = numpy.empty((n_freqs_box, 4), dtype=int) - for idx, (i, j) in enumerate(product(range(2*num_wf), repeat=2)): + for idx, (i, j) in enumerate(product(list(range(2*num_wf)), repeat=2)): freqs_box[idx, :] = from_PH_convention((i-num_wf, j-num_wf, boson_freq)) freqs_box_local = freqs_box[offsets_box[rank]:offsets_box[rank]+sizes_box[rank], :] diff --git a/python/sparse_sampling/tools.py b/src/dcore/sparse_sampling/tools.py similarity index 98% rename from python/sparse_sampling/tools.py rename to src/dcore/sparse_sampling/tools.py index 11d61b4c..270f5401 100644 --- a/python/sparse_sampling/tools.py +++ b/src/dcore/sparse_sampling/tools.py @@ -1,4 +1,4 @@ -from __future__ import print_function + import numpy import copy diff --git a/python/sumkdft.py b/src/dcore/sumkdft.py similarity index 95% rename from python/sumkdft.py rename to src/dcore/sumkdft.py index 99547dcc..525125d9 100644 --- a/python/sumkdft.py +++ b/src/dcore/sumkdft.py @@ -15,14 +15,14 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import argparse import sys import os import numpy -from pytriqs.archive import HDFArchive +from h5 import HDFArchive from .tools import launch_mpi_subprocesses def read_dft_input_data(file, subgrp, things_to_read): @@ -58,7 +58,7 @@ def __init__(self, hdf_file, subgrp='dft_input'): dft_data = read_dft_input_data(hdf_file, subgrp, things_to_read=things_to_read) - for k, v in dft_data.items(): + for k, v in list(dft_data.items()): setattr(self, k, v) if self.SO != self.SP: @@ -120,7 +120,7 @@ def run(model_file, work_dir, mpirun_command, params): results = {} with HDFArchive(os.path.abspath('./output.h5'), 'r') as h: - for k in h.keys(): + for k in list(h.keys()): results[k] = h[k] os.chdir(cwd_org) @@ -137,7 +137,7 @@ def _main_mpi(model_hdf5_file, input_file, output_file): """ - import pytriqs.utility.mpi as mpi + import triqs.utility.mpi as mpi # read HDF5 file on the master node if mpi.is_master_node(): @@ -189,8 +189,7 @@ def setup_sk(sk, iwn_or_w_or_none): sk.set_mu(params['mu']) if params['calc_mode'] == 'Gloc': - # from .dft_tools_compat import SumkDFT - from .sumkdft_opt import SumkDFT_opt as SumkDFT # optimized version + from triqs_dft_tools import SumkDFT sk = SumkDFT(hdf_file=model_hdf5_file, use_dft_blocks=False, h_field=0.0) setup_sk(sk, 'iwn') if params['adjust_mu']: @@ -202,7 +201,7 @@ def setup_sk(sk, iwn_or_w_or_none): results['Gloc_iw_sh'] = sk.extract_G_loc(with_dc=with_dc) dm = sk.density_matrix(beta=beta) for ish in range(len(dm)): - for b in dm[ish].keys(): + for b in list(dm[ish].keys()): dm[ish][b] = numpy.conj(dm[ish][b]) results['dm_sh'] = dm @@ -268,14 +267,14 @@ def setup_sk(sk, iwn_or_w_or_none): if mpi.is_master_node(): with HDFArchive(output_file, 'w') as h: - for k, v in results.items(): + for k, v in list(results.items()): h[k] = v if __name__ == '__main__': try: parser = argparse.ArgumentParser( - description='Internal program for launching SumkDFT. Please run this like mpirun pytriqs sumkdft.py') + description='Internal program for launching SumkDFT. Please run this like mpirun triqs sumkdft.py') parser.add_argument('model_hdf5_file') parser.add_argument('input_file') parser.add_argument('output_file') diff --git a/python/sumkdft_opt.py b/src/dcore/sumkdft_opt.py similarity index 92% rename from python/sumkdft_opt.py rename to src/dcore/sumkdft_opt.py index 11de55ac..2c34e896 100644 --- a/python/sumkdft_opt.py +++ b/src/dcore/sumkdft_opt.py @@ -1,11 +1,9 @@ -from __future__ import print_function - import numpy import copy from warnings import warn -from pytriqs.gf.local import * -import pytriqs.utility.mpi as mpi -from .dft_tools_compat import SumkDFT +from triqs.gf import * +import triqs.utility.mpi as mpi +from triqs_dft_tools import SumkDFT class SumkDFT_opt(SumkDFT): @@ -52,7 +50,7 @@ def downfold(self, ik, ish, bname, gf_to_downfold, gf_inp, shells='corr', ir=Non projmat = self.proj_mat[ik, isp, ish, 0:dim, 0:n_orb] elif shells == 'all': if ir is None: - raise ValueError, "downfold: provide ir if treating all shells." + raise ValueError("downfold: provide ir if treating all shells.") dim = self.shells[ish]['dim'] projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb] @@ -93,7 +91,7 @@ def upfold(self, ik, ish, bname, gf_to_upfold, gf_inp, shells='corr', ir=None, o projmat = self.proj_mat[ik, isp, ish, 0:dim, 0:n_orb] elif shells == 'all': if ir is None: - raise ValueError, "upfold: provide ir if treating all shells." + raise ValueError("upfold: provide ir if treating all shells.") dim = self.shells[ish]['dim'] projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb] @@ -127,7 +125,7 @@ def print_time(txt): ntoi = self.spin_names_to_ind[self.SO] spn = self.spin_block_names[self.SO] if (iw_or_w != "iw") and (iw_or_w != "w"): - raise ValueError, "lattice_gf: Implemented only for Re/Im frequency functions." + raise ValueError("lattice_gf: Implemented only for Re/Im frequency functions.") if not hasattr(self, "Sigma_imp_" + iw_or_w): with_Sigma = False if broadening is None: @@ -153,12 +151,12 @@ def print_time(txt): else: if iw_or_w == "iw": if beta is None: - raise ValueError, "lattice_gf: Give the beta for the lattice GfReFreq." + raise ValueError("lattice_gf: Give the beta for the lattice GfReFreq.") # Default number of Matsubara frequencies mesh = MeshImFreq(beta=beta, S='Fermion', n_max=1025) elif iw_or_w == "w": if mesh is None: - raise ValueError, "lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq." + raise ValueError("lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq.") mesh = MeshReFreq(mesh[0], mesh[1], mesh[2]) # Check if G_latt is present @@ -168,7 +166,7 @@ def print_time(txt): set_up_G_latt = True else: # Check that existing GF is consistent G_latt = getattr(self, "G_latt_" + iw_or_w) - GFsize = [gf.N1 for bname, gf in G_latt] + GFsize = [gf.data.shape[1] for bname, gf in G_latt] unchangedsize = all([self.n_orbitals[ik, ntoi[spn[isp]]] == GFsize[ isp] for isp in range(self.n_spin_blocks[self.SO])]) if not unchangedsize: @@ -179,7 +177,7 @@ def print_time(txt): # Set up G_latt if set_up_G_latt: block_structure = [ - range(self.n_orbitals[ik, ntoi[sp]]) for sp in spn] + list(range(self.n_orbitals[ik, ntoi[sp]])) for sp in spn] gf_struct = [(spn[isp], block_structure[isp]) for isp in range(self.n_spin_blocks[self.SO])] block_ind_list = [block for block, inner in gf_struct] @@ -265,13 +263,13 @@ def print_time(txt): G_loc = [self.Sigma_imp_iw[icrsh].copy() for icrsh in range( self.n_corr_shells)] # this list will be returned beta = G_loc[0].mesh.beta - G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfImFreq(indices=inner, mesh=G_loc[0].mesh)) for block, inner in self.gf_struct_solver[ish].iteritems()], + G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfImFreq(indices=inner, mesh=G_loc[0].mesh)) for block, inner in self.gf_struct_solver[ish].items()], make_copies=False) for ish in range(self.n_inequiv_shells)] elif iw_or_w == "w": G_loc = [self.Sigma_imp_w[icrsh].copy() for icrsh in range( self.n_corr_shells)] # this list will be returned mesh = G_loc[0].mesh - G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfReFreq(indices=inner, mesh=mesh)) for block, inner in self.gf_struct_solver[ish].iteritems()], + G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfReFreq(indices=inner, mesh=mesh)) for block, inner in self.gf_struct_solver[ish].items()], make_copies=False) for ish in range(self.n_inequiv_shells)] for icrsh in range(self.n_corr_shells): @@ -279,7 +277,7 @@ def print_time(txt): print_time("k-sum start") - ikarray = numpy.array(range(self.n_k)) + ikarray = numpy.array(list(range(self.n_k))) for ik in mpi.slice_array(ikarray): print_time("in k-loop: k-sum") if iw_or_w == 'iw': @@ -328,7 +326,7 @@ def print_time(txt): # transform to CTQMC blocks: for ish in range(self.n_inequiv_shells): - for block, inner in self.gf_struct_solver[ish].iteritems(): + for block, inner in self.gf_struct_solver[ish].items(): for ind1 in inner: for ind2 in inner: block_sumk, ind1_sumk = self.solver_to_sumk[ @@ -403,7 +401,6 @@ def downfold_index(self, ik, ish, bname, gf_to_downfold, gf_inp, shells='corr', else: gf_downfolded = gf_inp.copy() gf_downfolded.zero() - gf_downfolded.tail.zero() # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] @@ -414,7 +411,7 @@ def downfold_index(self, ik, ish, bname, gf_to_downfold, gf_inp, shells='corr', projindex = self.proj_index[ik, isp, ish, 0:dim] elif shells == 'all': if ir is None: - raise ValueError, "downfold: provide ir if treating all shells." + raise ValueError("downfold: provide ir if treating all shells.") dim = self.shells[ish]['dim'] # projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb] projindex = self.proj_index_all[ik, isp, ish, ir, 0:dim] @@ -426,10 +423,8 @@ def downfold_index(self, ik, ish, bname, gf_to_downfold, gf_inp, shells='corr', i_end = projindex[0] + projindex.shape[0] if numpy.allclose(projindex, list(range(i_start, i_end))): gf_downfolded.data[:, :, :] += gf_to_downfold.data[:, i_start:i_end, i_start:i_end] * fac - gf_downfolded.tail.data[:, :, :] += gf_to_downfold.tail.data[:, i_start:i_end, i_start:i_end] * fac else: gf_downfolded.data[:, :, :] += gf_to_downfold.data[:, projindex, :][:, :, projindex] * fac - gf_downfolded.tail.data[:, :, :] += gf_to_downfold.tail.data[:, projindex, :][:, :, projindex] * fac if overwrite_gf_inp: return None @@ -446,7 +441,6 @@ def upfold_index(self, ik, ish, bname, gf_to_upfold, gf_inp, shells='corr', ir=N else: gf_upfolded = gf_inp.copy() gf_upfolded.zero() - gf_upfolded.tail.zero() # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] @@ -457,7 +451,7 @@ def upfold_index(self, ik, ish, bname, gf_to_upfold, gf_inp, shells='corr', ir=N projindex = self.proj_index[ik, isp, ish, 0:dim] elif shells == 'all': if ir is None: - raise ValueError, "upfold: provide ir if treating all shells." + raise ValueError("upfold: provide ir if treating all shells.") dim = self.shells[ish]['dim'] # projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb] projindex = self.proj_index_all[ik, isp, ish, ir, 0:dim] @@ -469,10 +463,8 @@ def upfold_index(self, ik, ish, bname, gf_to_upfold, gf_inp, shells='corr', ir=N i_end = projindex[0] + projindex.shape[0] if numpy.allclose(projindex, list(range(i_start, i_end))): gf_upfolded.data[:, i_start:i_end, i_start:i_end] += gf_to_upfold.data * fac - gf_upfolded.tail.data[:, i_start:i_end, i_start:i_end] += gf_to_upfold.tail.data * fac else: gf_upfolded.data[:, projindex, :][:, :, projindex] += gf_to_upfold.data * fac - gf_upfolded.tail.data[:, projindex, :][:, :, projindex] += gf_to_upfold.tail.data * fac if overwrite_gf_inp: return None diff --git a/python/sumkdft_post.py b/src/dcore/sumkdft_post.py similarity index 92% rename from python/sumkdft_post.py rename to src/dcore/sumkdft_post.py index aa3e92db..b0562fbe 100644 --- a/python/sumkdft_post.py +++ b/src/dcore/sumkdft_post.py @@ -15,13 +15,13 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy -from .dft_tools_compat import SumkDFTTools +from triqs_dft_tools import SumkDFTTools from .sumkdft_opt import SumkDFT_opt -import pytriqs.utility.mpi as mpi +import triqs.utility.mpi as mpi class SumkDFTDCorePost(SumkDFTTools, SumkDFT_opt): """ @@ -53,7 +53,7 @@ def calc_momentum_distribution(self, mu, beta, with_Sigma, with_dc): spn = self.spin_block_names[self.SO] - ikarray = numpy.array(range(self.n_k)) + ikarray = numpy.array(list(range(self.n_k))) for ik in mpi.slice_array(ikarray): g_latt = self.lattice_gf( ik=ik, mu=mu, iw_or_w="iw", beta=beta, with_Sigma=with_Sigma, with_dc=with_dc) @@ -64,7 +64,7 @@ def calc_momentum_distribution(self, mu, beta, with_Sigma, with_dc): # # eigenvalue # - # ev[ik, isp, :] = numpy.linalg.eigvalsh(g_latt[spn[isp]].data[len(g_latt[spn[isp]].mesh)/2, :, :]) + # ev[ik, isp, :] = numpy.linalg.eigvalsh(g_latt[spn[isp]].data[len(g_latt[spn[isp]].mesh)//2, :, :]) # # Collect density matrix across processes # diff --git a/python/tools.py b/src/dcore/tools.py similarity index 87% rename from python/tools.py rename to src/dcore/tools.py index 09b70b99..ef00f72e 100644 --- a/python/tools.py +++ b/src/dcore/tools.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys import os @@ -26,16 +26,15 @@ import ast import math import scipy +from scipy import linalg as scipy_linalg -from pytriqs.utility.h5diff import compare, failures -from pytriqs.utility.h5diff import h5diff as h5diff_org -from pytriqs.archive.hdf_archive import HDFArchive -from .pytriqs_gf_compat import * -from pytriqs.operators import * - -from pytriqs import version +from triqs.utility.h5diff import compare, failures +from triqs.utility.h5diff import h5diff as h5diff_org +from h5 import HDFArchive +from triqs.gf import * +from triqs.operators import * -triqs_major_version = int(version.version.split('.')[0]) +from triqs import version """ THIS MODULE MUST NOT DEPEND ON MPI! @@ -44,7 +43,7 @@ def h5diff(f1, f2, key=None, precision=1.e-6): """ - Modified version of pytriqs.utility.h5diff.h5diff + Modified version of triqs.utility.h5diff.h5diff key is the path of the data set to be compared: e.g., "dmft_out/Sigma_iw" """ @@ -80,7 +79,7 @@ def to_spin_full_U_matrix(u_matrix): u_matrix_spin_full = numpy.zeros((2, n_orb, 2, n_orb, 2, n_orb, 2, n_orb), dtype=u_matrix.dtype) - for i1, i2 in product(range(2), repeat=2): + for i1, i2 in product(list(range(2)), repeat=2): u_matrix_spin_full[i1,:,i2,:,i1,:,i2,:] = u_matrix return u_matrix_spin_full.reshape((2*n_orb, 2*n_orb, 2*n_orb, 2*n_orb)) @@ -100,7 +99,7 @@ def make_block_gf(gf_class, gf_struct, beta, n_points): blocks = [] block_names = [] - for name, indices in gf_struct.items(): + for name, indices in list(gf_struct.items()): assert isinstance(name, str) block_names.append(name) indices_str = list(map(str, indices)) @@ -121,34 +120,27 @@ def get_block_size(g): block of g (e.g. number of orbitals) """ - if triqs_major_version == 1: - assert isinstance(g, GfImFreq) or isinstance(g, GfImTime) or isinstance(g, GfLegendre), 'Unsupported type {}'.format(type(g)) - return len(g.indices) - elif triqs_major_version >= 2: - assert len(g.indices[0]) == len(g.indices[1]) - return len(g.indices[0]) + assert len(g.indices[0]) == len(g.indices[1]) + return len(g.indices[0]) def extract_H0_from_tail(G0_iw): if isinstance(G0_iw, BlockGf): return {name:extract_H0_from_tail(b) for name, b in G0_iw} elif isinstance(G0_iw.mesh, MeshImFreq): - if triqs_major_version == 1: - return numpy.array(G0_iw.tail[2]) - elif triqs_major_version >= 2: - import pytriqs.gf.gf_fnt as gf_fnt - assert len(G0_iw.target_shape) in [0,2], "extract_H0_from_tail(G0_iw) requires a matrix or scalar_valued Green function" - assert gf_fnt.is_gf_hermitian(G0_iw), "extract_H0_from_tail(G0_iw) requires a Green function with the property G0_iw[iw][i,j] = conj(G0_iw[-iw][j,i])" - tail, err = gf_fnt.fit_hermitian_tail(G0_iw) - if err > 1e-5: - print("WARNING: delta extraction encountered a sizeable tail-fit error: ", err) - return tail[2] + import triqs.gf.gf_fnt as gf_fnt + assert len(G0_iw.target_shape) in [0,2], "extract_H0_from_tail(G0_iw) requires a matrix or scalar_valued Green function" + assert gf_fnt.is_gf_hermitian(G0_iw), "extract_H0_from_tail(G0_iw) requires a Green function with the property G0_iw[iw][i,j] = conj(G0_iw[-iw][j,i])" + tail, err = gf_fnt.fit_hermitian_tail(G0_iw) + if err > 1e-5: + print("WARNING: delta extraction encountered a sizeable tail-fit error: ", err) + return tail[2] else: raise RuntimeError('extract_H0_from_tail does not support type {}'.format(type(G0_iw))) def compute_diag_basis(G0_iw): H_loc0 = extract_H0_from_tail(G0_iw) rot = {} - for sp in H_loc0.keys(): + for sp in list(H_loc0.keys()): eigval, rot[sp] = numpy.linalg.eigh(H_loc0[sp]) return rot @@ -166,7 +158,7 @@ def gf_block_names(use_spin_orbit): return ['up', 'down'] def raise_if_mpi_imported(): - if 'pytriqs.utility.mpi' in sys.modules: + if 'triqs.utility.mpi' in sys.modules: raise RuntimeError("Error: MPI must not be imported in a non-MPI module! This indicates a bug in DCore.") def convert_to_built_in_scalar_type(data): @@ -348,7 +340,7 @@ def extract_bath_params(delta_iw, beta, block_names, n_bath, n_fit=5, fit_gtol=1 } print("\nDetermine bath parameters by fitting Delta(iw)") - for key, val in fit_params.items(): + for key, val in list(fit_params.items()): print(" {} : {}".format(key, val)) # bath parameters for each block @@ -363,7 +355,7 @@ def extract_bath_params(delta_iw, beta, block_names, n_bath, n_fit=5, fit_gtol=1 assert delta_iw[b].data.shape[1] == delta_iw[b].data.shape[2] == n_orb # use only positive Matsubara freq - eps, hyb = fit_delta_iw(delta_iw[b].data[n_w/2:n_w, :, :], beta, n_bath, n_fit, verbose, **fit_params) + eps, hyb = fit_delta_iw(delta_iw[b].data[n_w//2:n_w, :, :], beta, n_bath, n_fit, verbose, **fit_params) assert eps.shape == (n_bath,) assert hyb.shape == (n_orb, n_bath) eps_list.append(eps) @@ -393,13 +385,13 @@ def extract_bath_params(delta_iw, beta, block_names, n_bath, n_fit=5, fit_gtol=1 def umat2dd(dcore_U): - n_orb = dcore_U.shape[0]/2 # spin-1/2 + n_orb = dcore_U.shape[0]//2 # spin-1/2 # extract density-density part dcore_U_len = len(dcore_U) Uout = numpy.zeros((2*n_orb, 2*n_orb, 2*n_orb, 2*n_orb), dtype=complex) - for i, j, k, l in product(range(dcore_U_len), range(dcore_U_len), range(dcore_U_len), range(dcore_U_len)): + for i, j, k, l in product(list(range(dcore_U_len)), list(range(dcore_U_len)), list(range(dcore_U_len)), list(range(dcore_U_len))): if (i == k and j == l) or (i == l and j == k): Uout[i, j, k, l] = dcore_U[i, j, k, l] @@ -429,7 +421,7 @@ def spin_moments_sh(dm_sh): if len(dm_dict) == 1: dm = dm_dict['ud'] else: - dm = scipy.linalg.block_diag(dm_dict['up'], dm_dict['down']) + dm = scipy_linalg.block_diag(dm_dict['up'], dm_dict['down']) assert dm.shape[0] == dm.shape[1] @@ -506,13 +498,13 @@ def set_potential(input_str, name, n_inequiv_shells, dim_sh, spin_orbit): try: files = ast.literal_eval(input_str) assert isinstance(files, dict), "should be dictionary" - assert all([ish < n_inequiv_shells for ish in files.keys()]), "The keys must fulfill: key < n_inequiv_shells" + assert all([ish < n_inequiv_shells for ish in list(files.keys())]), "The keys must fulfill: key < n_inequiv_shells" except Exception as e: print("Error: %s =" % name, input_str) print(e) exit(1) - for ish, file in files.items(): + for ish, file in list(files.items()): read_potential(file, pot[ish]) # print potential @@ -550,7 +542,7 @@ def save_Sigma_iw_sh_txt(filename, Sigma_iw_sh, spin_names): for ish in range(n_sh): for sp in spin_names: block_dim = Sigma_iw_sh[ish][sp].data.shape[1] - for iorb, jorb in product(range(block_dim), repeat=2): + for iorb, jorb in product(list(range(block_dim)), repeat=2): icol += 1 print("# [%d] Re(Sigma_{shell=%d, spin=%s, %d, %d})" % (icol, ish, sp, iorb, jorb), file=fo) icol += 1 @@ -565,7 +557,7 @@ def save_Sigma_iw_sh_txt(filename, Sigma_iw_sh, spin_names): for ish in range(n_sh): for sp in spin_names: block_dim = Sigma_iw_sh[ish][sp].data.shape[1] - for iorb, jorb in product(range(block_dim), repeat=2): + for iorb, jorb in product(list(range(block_dim)), repeat=2): print("%f %f " % (Sigma_iw_sh[ish][sp].data[iom, iorb, jorb].real, Sigma_iw_sh[ish][sp].data[iom, iorb, jorb].imag), end="", file=fo) print("", file=fo) @@ -595,7 +587,7 @@ def save_Sigma_w_sh_txt(filename, Sigma_w_sh, spin_names): for ish in range(n_sh): for sp in spin_names: block_dim = Sigma_w_sh[ish][sp].data.shape[1] - for iorb, jorb in product(range(block_dim), repeat=2): + for iorb, jorb in product(list(range(block_dim)), repeat=2): icol += 1 print("# [%d] Re(Sigma_{shell=%d, spin=%s, %d, %d})" % (icol, ish, sp, iorb, jorb), file=fo) icol += 1 @@ -610,7 +602,7 @@ def save_Sigma_w_sh_txt(filename, Sigma_w_sh, spin_names): for ish in range(n_sh): for sp in spin_names: block_dim = Sigma_w_sh[ish][sp].data.shape[1] - for iorb, jorb in product(range(block_dim), repeat=2): + for iorb, jorb in product(list(range(block_dim)), repeat=2): print("%f %f " % (Sigma_w_sh[ish][sp].data[iom, iorb, jorb].real, Sigma_w_sh[ish][sp].data[iom, iorb, jorb].imag), end="", file=fo) print("", file=fo) @@ -667,7 +659,7 @@ def load_Sigma_iw_sh_txt(filename, Sigma_iw_sh, spin_names, atol_omega=1e-2, int for ish in range(n_sh): for sp in spin_names: block_dim = Sigma_iw_sh[ish][sp].data.shape[1] - for iorb, jorb in product(range(block_dim), repeat=2): + for iorb, jorb in product(list(range(block_dim)), repeat=2): re = data_interp[icol] icol += 1 imag = data_interp[icol] @@ -678,6 +670,8 @@ def complex_to_float_array(a): return a.view(float).reshape(a.shape + (2,)) def float_to_complex_array(a): + if numpy.iscomplexobj(a): + return a return a.view(complex).reshape(a.shape[:-1]) def save_giw(h5file, path, g): @@ -694,15 +688,10 @@ def save_giw(h5file, path, g): """ - if triqs_major_version == 1: - assert isinstance(g, GfImFreq), 'Type {} is not supported by save_giw'.format(type(g)) - else: - assert isinstance(g, Gf), 'Type {} is not supported by save_giw'.format(type(g)) + assert isinstance(g, Gf), 'Type {} is not supported by save_giw'.format(type(g)) h5file[path + '/__version'] = 'DCore_GfImFreq_v1' h5file[path + '/data'] = complex_to_float_array(g.data) - if triqs_major_version == 1: - h5file[path + '/tail'] = complex_to_float_array(g.tail.data) h5file[path + '/wn'] = numpy.array([complex(x) for x in g.mesh]).imag @@ -721,15 +710,13 @@ def load_giw(h5file, path, g): """ - if triqs_major_version == 1: - assert isinstance(g, GfImFreq), 'Type {} is not supported by save_giw'.format(type(g)) - else: - assert isinstance(g, Gf), 'Type {} is not supported by save_giw'.format(type(g)) - assert h5file[path + '/__version'][()] == 'DCore_GfImFreq_v1' + assert isinstance(g, Gf), 'Type {} is not supported by save_giw'.format(type(g)) + version_str = h5file[path + '/__version'][()] + if isinstance(version_str, bytes): + version_str = version_str.decode('utf-8') + assert version_str == 'DCore_GfImFreq_v1' g.data[...] = float_to_complex_array(h5file[path + '/data'][()]) - if triqs_major_version == 1 and path + '/tail' in h5file: - g.tail.data[...] = float_to_complex_array(h5file[path + '/tail'][()]) omega_imag = numpy.array([complex(x) for x in g.mesh]).imag if not numpy.allclose(omega_imag, h5file[path + '/wn'][()]): @@ -769,11 +756,6 @@ def make_hermite_conjugate(Sigma_iw, check_only=False): flag = True max_diff = 0.0 for name, g in Sigma_iw: - # symmetrize tail - if triqs_major_version == 1: - for i in range(g.tail.data.shape[0]): - g.tail.data[i, :, :] = 0.5 * (g.tail.data[i, :, :] + g.tail.data[i, :, :].conjugate().transpose()) - n_points = g.data.shape[0]//2 for i in range(n_points): diff = numpy.amax(numpy.abs(g.data[i + n_points, :, :]-g.data[n_points - i - 1, :, :].conj().transpose())) diff --git a/python/typed_parser.py b/src/dcore/typed_parser.py similarity index 94% rename from python/typed_parser.py rename to src/dcore/typed_parser.py index 4ad42251..0af1bc0d 100644 --- a/python/typed_parser.py +++ b/src/dcore/typed_parser.py @@ -24,7 +24,7 @@ try: import configparser except ImportError: - import ConfigParser as configparser + import configparser as configparser class TypedTuple(object): def __init__(self, data, elem_type): @@ -226,13 +226,13 @@ def get_predefined_sections(self): """ Get a list of sections predefined by add_option() """ - return self.__definitions.keys() + return list(self.__definitions.keys()) def get_predefined_options(self, section): """ Get a list of options predefined by add_option() in a given section """ - return self.__definitions[section].keys() + return list(self.__definitions[section].keys()) def as_dict(self): """ @@ -245,7 +245,7 @@ def as_dict(self): def convert_ordered_dict_to_dict(obj): if isinstance(obj, OrderedDict): r = {} - for key, val in obj.items(): + for key, val in list(obj.items()): r[key] = convert_ordered_dict_to_dict(val) return r else: @@ -262,9 +262,9 @@ def print_options(self): """ print("\n @ Defined options") - for section_name, section_data in self.__definitions.items(): + for section_name, section_data in list(self.__definitions.items()): print("") - print(" ["+section_name+"] block") - for option_name, option_data in section_data.items(): - print(" option = {0} : type = {1} : description = \"{2}\" : default value = {3}".format( - option_name, option_data[0].__name__, option_data[1], option_data[2])) + print((" ["+section_name+"] block")) + for option_name, option_data in list(section_data.items()): + print((" option = {0} : type = {1} : description = \"{2}\" : default value = {3}".format( + option_name, option_data[0].__name__, option_data[1], option_data[2]))) diff --git a/python/version.py.in b/src/dcore/version.py similarity index 67% rename from python/version.py.in rename to src/dcore/version.py index 06f402e3..11114c17 100644 --- a/python/version.py.in +++ b/src/dcore/version.py @@ -1,6 +1,6 @@ -from __future__ import print_function - -version = "@DCORE_VERSION@" +import pkg_resources +version = pkg_resources.get_distribution('dcore').version +#version = '3.0.0b1' def show_version(): print("\nYou are using the DCore version %s\n"%version) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt deleted file mode 100644 index 499cbbbf..00000000 --- a/test/CMakeLists.txt +++ /dev/null @@ -1,36 +0,0 @@ -function(add_python_test test) - add_test(NAME ${test} COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/${test}.py) - set_tests_properties(${test} PROPERTIES ENVIRONMENT "PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${CMAKE_BINARY_DIR}/python:${TRIQS_SITE_PACKAGES}:$ENV{PYTHONPATH}") -endfunction() - -add_subdirectory(typed_parser) -add_subdirectory(tools) -add_subdirectory(openmx) -add_subdirectory(respack) -add_subdirectory(pre_preset) -add_subdirectory(pre_wannier) -add_subdirectory(pre_wannier_so) -add_subdirectory(pre_respack) -add_subdirectory(pre_respack_so) -add_subdirectory(pre_external) -add_subdirectory(alps_cthyb) -add_subdirectory(sumkdft_opt) -if (TRIQS_VERSION STREQUAL "1.4") - add_subdirectory(chain_hubbardI_so) - add_subdirectory(chain_hubbardI) -endif() - -if (NOT MPIEXEC) - set(MPIEXEC "mpirun -np \#") -endif() -message(STATUS "Using ${MPIEXEC} for running MPI-dependent tests") -unset(MPIEXEC CACHE) - -option(TEST_DEV "Activate developers' test" OFF) -if(TEST_DEV) - message(STATUS "Activated developers' test") - add_subdirectory(bse_chi0) - add_subdirectory(bse_sparse) - - message(AUTHOR_WARNING "Be sure to include 'bse_home/python' in PYTHONPATH or set 'bse_home' by -DBSE_PATH option") -endif() diff --git a/test/alps_cthyb/CMakeLists.txt b/test/alps_cthyb/CMakeLists.txt deleted file mode 100644 index 26195336..00000000 --- a/test/alps_cthyb/CMakeLists.txt +++ /dev/null @@ -1 +0,0 @@ -add_python_test(alps_cthyb) diff --git a/test/alps_cthyb/alps_cthyb.py b/test/alps_cthyb/alps_cthyb.py deleted file mode 100644 index 335eacd9..00000000 --- a/test/alps_cthyb/alps_cthyb.py +++ /dev/null @@ -1,116 +0,0 @@ -# -# DCore -- Integrated DMFT software for correlated electrons -# Copyright (C) 2017 The University of Tokyo -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -from __future__ import print_function - -import unittest -from pytriqs.gf import * -import pytriqs.operators.util as op - -from dcore.impurity_solvers.alps_cthyb import * -from dcore.tools import * - -beta = 10.0 -n_iw = 1000 -n_l = 20 - -class TestMethods(unittest.TestCase): - def __init__(self, *args, **kwargs): - super(TestMethods, self).__init__(*args, **kwargs) - - def test_copy_between_numpy_blockgf(self): - block_names = ['up', 'down'] - g1 = GfLegendre(indices=[0, 1], beta=beta, n_points=n_l, name="up") - g1.data[:,:,:] = numpy.random.rand(g1.data.shape[0], g1.data.shape[1], g1.data.shape[2]) - g2 = GfLegendre(indices=[0, 1], beta=beta, n_points=n_l, name="down") - g2.data[:,:,:] = numpy.random.rand(g2.data.shape[0], g2.data.shape[1], g2.data.shape[2]) - G = BlockGf(name_list=('up', 'down'), block_list=(g1, g2), make_copies=False) - - data = to_numpy_array(G, block_names) - - G_reconst = G.copy() - # data is dimension of (l, spin_orb, spin_orb) - assign_from_numpy_array_legendre(G_reconst, data.transpose((1,2,0)), block_names) - - for name, g in G: - numpy.allclose(G[name].data, G_reconst[name].data, 1e-10) - - def test_solver_dry_run(self): - # Half band width - D = 2.0 - mu = 1.0 - U = 4.0 - J = 1.0 - - l = 1 - n_orbs = 2 * l +1 - - # Inter-orbital hybridization - off_diag = True - - spin_names = ['ud'] - orb_names = [i for i in range(2*n_orbs)] - - # Block structure of Green's functions - gf_struct = op.set_operator_structure(spin_names, orb_names, off_diag=off_diag) - # Convert to dict - if isinstance(gf_struct, list): - gf_struct = {x[0]: x[1] for x in gf_struct} - - # Local interaction Hamiltonian - U_mat = to_spin_full_U_matrix(op.U_matrix(l=l, U_int=U, J_hund=J, basis='spherical')) - - s = ALPSCTHYBSolver(beta, gf_struct, U_mat, n_iw=n_iw) - - Delta_iw = make_block_gf(GfImFreq, gf_struct, beta, n_iw) - - for name, b in Delta_iw: - b << (D/2.0)**2 * SemiCircular(D) - - # Random local transfer matrix - H0 = [numpy.random.rand(2*n_orbs, 2*n_orbs) for name, b in Delta_iw] - H0 = [h + h.conjugate().transpose() for h in H0] - - G0_iw = make_block_gf(GfImFreq, gf_struct, beta, n_iw) - G0_iw.zero() - for ib, (name, g0) in enumerate(G0_iw): - dim = len(g0.indices) - g0 << inverse(iOmega_n - H0[ib] - Delta_iw[name]) - s.set_G0_iw(G0_iw) - - #rot = compute_diag_basis(G0_iw) - #s.rotate_basis(rot, direction='forward') - - p = { - 'exec_path' : './dummy/hybmat', - 'work_dir' : './', - 'dry_run' : True, - 'random_seed_offset' : 20, - 'timelimit' : 60, - } - s.solve(None, '', p) - - #s.rotate_basis(rot, direction='backward') - - # Check Delta(iwn) - diff = s.get_Delta_iw() - Delta_iw - - for name, b in diff: - self.assertTrue(numpy.all(numpy.abs(b.data) < 1e-10)) - -if __name__ == '__main__': - unittest.main() diff --git a/test/bse_chi0/CMakeLists.txt b/test/bse_chi0/CMakeLists.txt deleted file mode 100644 index 61fe1d34..00000000 --- a/test/bse_chi0/CMakeLists.txt +++ /dev/null @@ -1,4 +0,0 @@ -FILE(COPY dmft_bse.h5.ref DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY square_2orb.ini DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(bse_chi0) diff --git a/test/bse_sparse/CMakeLists.txt b/test/bse_sparse/CMakeLists.txt deleted file mode 100644 index 61cb15cb..00000000 --- a/test/bse_sparse/CMakeLists.txt +++ /dev/null @@ -1,6 +0,0 @@ -set(CONFIG_FILES sparse_fit.ini.ref sparse_fit.ini.Lambda100) -foreach(config_file ${CONFIG_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${config_file} ${CMAKE_CURRENT_BINARY_DIR}/${config_file} COPYONLY) -endforeach() - -add_python_test(bse_sparse) diff --git a/test/bse_square/CMakeLists.txt b/test/bse_square/CMakeLists.txt deleted file mode 100644 index c515f950..00000000 --- a/test/bse_square/CMakeLists.txt +++ /dev/null @@ -1,12 +0,0 @@ -set(CONFIG_FILES dmft.ini) -foreach(config_file ${CONFIG_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${config_file}.in ${CMAKE_CURRENT_BINARY_DIR}/${config_file} @ONLY) -endforeach() - -# COPY REFERENCE DATA -file(GLOB REF_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR}/ref ${CMAKE_CURRENT_SOURCE_DIR}/ref/*) -foreach(test_file ${REF_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/ref/${test_file} ${CMAKE_CURRENT_BINARY_DIR}/ref/${test_file} COPYONLY) -endforeach() - -add_python_test(chain_hubbardI) diff --git a/test/chain_hubbardI/CMakeLists.txt b/test/chain_hubbardI/CMakeLists.txt deleted file mode 100644 index 7e59d356..00000000 --- a/test/chain_hubbardI/CMakeLists.txt +++ /dev/null @@ -1,12 +0,0 @@ -set(TEST_FILES dmft.ini) -foreach(test_file ${TEST_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${test_file} ${CMAKE_CURRENT_BINARY_DIR}/${test_file} COPYONLY) -endforeach() - -# COPY REFERENCE DATA -file(GLOB REF_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR}/ref ${CMAKE_CURRENT_SOURCE_DIR}/ref/*) -foreach(test_file ${REF_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/ref/${test_file} ${CMAKE_CURRENT_BINARY_DIR}/ref/${test_file} COPYONLY) 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0.002935 -1.050000 6.122807 0.002875 -1.050000 6.157895 0.002817 -1.050000 6.192982 0.002760 -1.050000 6.228070 0.002706 -1.050000 6.263158 0.002653 -1.050000 6.298246 0.002601 -1.050000 6.333333 0.002551 -1.050000 6.368421 0.002502 -1.050000 6.403509 0.002454 -1.050000 6.438596 0.002408 -1.050000 6.473684 0.002363 -1.050000 6.508772 0.002319 -1.050000 6.543860 0.002276 -1.050000 6.578947 0.002235 -1.050000 6.614035 0.002194 -1.050000 6.649123 0.002154 -1.050000 6.684211 0.002116 -1.050000 6.719298 0.002078 -1.050000 6.754386 0.002042 -1.050000 6.789474 0.002006 -1.050000 6.824561 0.001971 -1.050000 6.859649 0.001938 -1.050000 6.894737 0.001905 -1.050000 6.929825 0.001873 -1.050000 6.964912 0.001843 -1.050000 7.000000 0.001813 - - diff --git a/test/chain_hubbardI/ref/test_dos.dat b/test/chain_hubbardI/ref/test_dos.dat deleted file mode 100644 index 3c0f1734..00000000 --- a/test/chain_hubbardI/ref/test_dos.dat +++ /dev/null @@ -1,409 +0,0 @@ -# [1] Energy -# [2] Total DOS of spin up -# [3] Total DOS of spin down -# [4] PDOS of shell0,spin up,band0 -# [5] PDOS of shell0,spin up,band1 -# [6] PDOS of shell0,spin up,band2 -# [7] PDOS of shell0,spin down,band0 -# [8] PDOS of shell0,spin down,band1 -# [9] PDOS of shell0,spin down,band2 --7.000000 0.001616 0.001616 0.000539 0.000539 0.000539 0.000539 0.000539 0.000539 --6.964912 0.001634 0.001634 0.000545 0.000545 0.000545 0.000545 0.000545 0.000545 --6.929825 0.001652 0.001652 0.000551 0.000551 0.000551 0.000551 0.000551 0.000551 --6.894737 0.001671 0.001671 0.000557 0.000557 0.000557 0.000557 0.000557 0.000557 --6.859649 0.001690 0.001690 0.000563 0.000563 0.000563 0.000563 0.000563 0.000563 --6.824561 0.001709 0.001709 0.000570 0.000570 0.000570 0.000570 0.000570 0.000570 --6.789474 0.001728 0.001728 0.000576 0.000576 0.000576 0.000576 0.000576 0.000576 --6.754386 0.001748 0.001748 0.000583 0.000583 0.000583 0.000583 0.000583 0.000583 --6.719298 0.001769 0.001769 0.000590 0.000590 0.000590 0.000590 0.000590 0.000590 --6.684211 0.001790 0.001790 0.000597 0.000597 0.000597 0.000597 0.000597 0.000597 --6.649123 0.001811 0.001811 0.000604 0.000604 0.000604 0.000604 0.000604 0.000604 --6.614035 0.001832 0.001832 0.000611 0.000611 0.000611 0.000611 0.000611 0.000611 --6.578947 0.001854 0.001854 0.000618 0.000618 0.000618 0.000618 0.000618 0.000618 --6.543860 0.001877 0.001877 0.000626 0.000626 0.000626 0.000626 0.000626 0.000626 --6.508772 0.001900 0.001900 0.000633 0.000633 0.000633 0.000633 0.000633 0.000633 --6.473684 0.001923 0.001923 0.000641 0.000641 0.000641 0.000641 0.000641 0.000641 --6.438596 0.001947 0.001947 0.000649 0.000649 0.000649 0.000649 0.000649 0.000649 --6.403509 0.001972 0.001972 0.000657 0.000657 0.000657 0.000657 0.000657 0.000657 --6.368421 0.001997 0.001997 0.000666 0.000666 0.000666 0.000666 0.000666 0.000666 --6.333333 0.002023 0.002023 0.000674 0.000674 0.000674 0.000674 0.000674 0.000674 --6.298246 0.002049 0.002049 0.000683 0.000683 0.000683 0.000683 0.000683 0.000683 --6.263158 0.002075 0.002075 0.000692 0.000692 0.000692 0.000692 0.000692 0.000692 --6.228070 0.002103 0.002103 0.000701 0.000701 0.000701 0.000701 0.000701 0.000701 --6.192982 0.002131 0.002131 0.000710 0.000710 0.000710 0.000710 0.000710 0.000710 --6.157895 0.002159 0.002159 0.000720 0.000720 0.000720 0.000720 0.000720 0.000720 --6.122807 0.002188 0.002188 0.000729 0.000729 0.000729 0.000729 0.000729 0.000729 --6.087719 0.002218 0.002218 0.000739 0.000739 0.000739 0.000739 0.000739 0.000739 --6.052632 0.002249 0.002249 0.000750 0.000750 0.000750 0.000750 0.000750 0.000750 --6.017544 0.002280 0.002280 0.000760 0.000760 0.000760 0.000760 0.000760 0.000760 --5.982456 0.002313 0.002313 0.000771 0.000771 0.000771 0.000771 0.000771 0.000771 --5.947368 0.002346 0.002346 0.000782 0.000782 0.000782 0.000782 0.000782 0.000782 --5.912281 0.002379 0.002379 0.000793 0.000793 0.000793 0.000793 0.000793 0.000793 --5.877193 0.002414 0.002414 0.000805 0.000805 0.000805 0.000805 0.000805 0.000805 --5.842105 0.002450 0.002450 0.000817 0.000817 0.000817 0.000817 0.000817 0.000817 --5.807018 0.002486 0.002486 0.000829 0.000829 0.000829 0.000829 0.000829 0.000829 --5.771930 0.002523 0.002523 0.000841 0.000841 0.000841 0.000841 0.000841 0.000841 --5.736842 0.002562 0.002562 0.000854 0.000854 0.000854 0.000854 0.000854 0.000854 --5.701754 0.002601 0.002601 0.000867 0.000867 0.000867 0.000867 0.000867 0.000867 --5.666667 0.002642 0.002642 0.000881 0.000881 0.000881 0.000881 0.000881 0.000881 --5.631579 0.002683 0.002683 0.000894 0.000894 0.000894 0.000894 0.000894 0.000894 --5.596491 0.002726 0.002726 0.000909 0.000909 0.000909 0.000909 0.000909 0.000909 --5.561404 0.002770 0.002770 0.000923 0.000923 0.000923 0.000923 0.000923 0.000923 --5.526316 0.002816 0.002816 0.000939 0.000939 0.000939 0.000939 0.000939 0.000939 --5.491228 0.002862 0.002862 0.000954 0.000954 0.000954 0.000954 0.000954 0.000954 --5.456140 0.002910 0.002910 0.000970 0.000970 0.000970 0.000970 0.000970 0.000970 --5.421053 0.002960 0.002960 0.000987 0.000987 0.000987 0.000987 0.000987 0.000987 --5.385965 0.003011 0.003011 0.001004 0.001004 0.001004 0.001004 0.001004 0.001004 --5.350877 0.003063 0.003063 0.001021 0.001021 0.001021 0.001021 0.001021 0.001021 --5.315789 0.003117 0.003117 0.001039 0.001039 0.001039 0.001039 0.001039 0.001039 --5.280702 0.003173 0.003173 0.001058 0.001058 0.001058 0.001058 0.001058 0.001058 --5.245614 0.003231 0.003231 0.001077 0.001077 0.001077 0.001077 0.001077 0.001077 --5.210526 0.003291 0.003291 0.001097 0.001097 0.001097 0.001097 0.001097 0.001097 --5.175439 0.003352 0.003352 0.001117 0.001117 0.001117 0.001117 0.001117 0.001117 --5.140351 0.003416 0.003416 0.001139 0.001139 0.001139 0.001139 0.001139 0.001139 --5.105263 0.003482 0.003482 0.001161 0.001161 0.001161 0.001161 0.001161 0.001161 --5.070175 0.003550 0.003550 0.001183 0.001183 0.001183 0.001183 0.001183 0.001183 --5.035088 0.003621 0.003621 0.001207 0.001207 0.001207 0.001207 0.001207 0.001207 --5.000000 0.003695 0.003695 0.001232 0.001232 0.001232 0.001232 0.001232 0.001232 --4.964912 0.003771 0.003771 0.001257 0.001257 0.001257 0.001257 0.001257 0.001257 --4.929825 0.003850 0.003850 0.001283 0.001283 0.001283 0.001283 0.001283 0.001283 --4.894737 0.003932 0.003932 0.001311 0.001311 0.001311 0.001311 0.001311 0.001311 --4.859649 0.004017 0.004017 0.001339 0.001339 0.001339 0.001339 0.001339 0.001339 --4.824561 0.004106 0.004106 0.001369 0.001369 0.001369 0.001369 0.001369 0.001369 --4.789474 0.004198 0.004198 0.001399 0.001399 0.001399 0.001399 0.001399 0.001399 --4.754386 0.004294 0.004294 0.001431 0.001431 0.001431 0.001431 0.001431 0.001431 --4.719298 0.004394 0.004394 0.001465 0.001465 0.001465 0.001465 0.001465 0.001465 --4.684211 0.004499 0.004499 0.001500 0.001500 0.001500 0.001500 0.001500 0.001500 --4.649123 0.004608 0.004608 0.001536 0.001536 0.001536 0.001536 0.001536 0.001536 --4.614035 0.004723 0.004723 0.001574 0.001574 0.001574 0.001574 0.001574 0.001574 --4.578947 0.004842 0.004842 0.001614 0.001614 0.001614 0.001614 0.001614 0.001614 --4.543860 0.004968 0.004968 0.001656 0.001656 0.001656 0.001656 0.001656 0.001656 --4.508772 0.005099 0.005099 0.001700 0.001700 0.001700 0.001700 0.001700 0.001700 --4.473684 0.005237 0.005237 0.001746 0.001746 0.001746 0.001746 0.001746 0.001746 --4.438596 0.005382 0.005382 0.001794 0.001794 0.001794 0.001794 0.001794 0.001794 --4.403509 0.005535 0.005535 0.001845 0.001845 0.001845 0.001845 0.001845 0.001845 --4.368421 0.005696 0.005696 0.001899 0.001899 0.001899 0.001899 0.001899 0.001899 --4.333333 0.005866 0.005866 0.001955 0.001955 0.001955 0.001955 0.001955 0.001955 --4.298246 0.006045 0.006045 0.002015 0.002015 0.002015 0.002015 0.002015 0.002015 --4.263158 0.006235 0.006235 0.002078 0.002078 0.002078 0.002078 0.002078 0.002078 --4.228070 0.006437 0.006437 0.002146 0.002146 0.002146 0.002146 0.002146 0.002146 --4.192982 0.006650 0.006650 0.002217 0.002217 0.002217 0.002217 0.002217 0.002217 --4.157895 0.006878 0.006878 0.002293 0.002293 0.002293 0.002293 0.002293 0.002293 --4.122807 0.007121 0.007121 0.002374 0.002374 0.002374 0.002374 0.002374 0.002374 --4.087719 0.007379 0.007379 0.002460 0.002460 0.002460 0.002460 0.002460 0.002460 --4.052632 0.007657 0.007657 0.002552 0.002552 0.002552 0.002552 0.002552 0.002552 --4.017544 0.007954 0.007954 0.002651 0.002651 0.002651 0.002651 0.002651 0.002651 --3.982456 0.008274 0.008274 0.002758 0.002758 0.002758 0.002758 0.002758 0.002758 --3.947368 0.008618 0.008618 0.002873 0.002873 0.002873 0.002873 0.002873 0.002873 --3.912281 0.008991 0.008991 0.002997 0.002997 0.002997 0.002997 0.002997 0.002997 --3.877193 0.009394 0.009394 0.003131 0.003131 0.003131 0.003131 0.003131 0.003131 --3.842105 0.009833 0.009833 0.003278 0.003278 0.003278 0.003278 0.003278 0.003278 --3.807018 0.010312 0.010312 0.003437 0.003437 0.003437 0.003437 0.003437 0.003437 --3.771930 0.010837 0.010837 0.003612 0.003612 0.003612 0.003612 0.003612 0.003612 --3.736842 0.011414 0.011414 0.003805 0.003805 0.003805 0.003805 0.003805 0.003805 --3.701754 0.012051 0.012051 0.004017 0.004017 0.004017 0.004017 0.004017 0.004017 --3.666667 0.012758 0.012758 0.004253 0.004253 0.004253 0.004253 0.004253 0.004253 --3.631579 0.013546 0.013546 0.004515 0.004515 0.004515 0.004515 0.004515 0.004515 --3.596491 0.014431 0.014431 0.004810 0.004810 0.004810 0.004810 0.004810 0.004810 --3.561404 0.015428 0.015428 0.005143 0.005143 0.005143 0.005143 0.005143 0.005143 --3.526316 0.016562 0.016562 0.005521 0.005521 0.005521 0.005521 0.005521 0.005521 --3.491228 0.017861 0.017861 0.005954 0.005954 0.005954 0.005954 0.005954 0.005954 --3.456140 0.019361 0.019361 0.006454 0.006454 0.006454 0.006454 0.006454 0.006454 --3.421053 0.021111 0.021111 0.007037 0.007037 0.007037 0.007037 0.007037 0.007037 --3.385965 0.023176 0.023176 0.007725 0.007725 0.007725 0.007725 0.007725 0.007725 --3.350877 0.025644 0.025644 0.008548 0.008548 0.008548 0.008548 0.008548 0.008548 --3.315789 0.028637 0.028637 0.009546 0.009546 0.009546 0.009546 0.009546 0.009546 --3.280702 0.032331 0.032331 0.010777 0.010777 0.010777 0.010777 0.010777 0.010777 --3.245614 0.036988 0.036988 0.012329 0.012329 0.012329 0.012329 0.012329 0.012329 --3.210526 0.043007 0.043007 0.014336 0.014336 0.014336 0.014336 0.014336 0.014336 --3.175439 0.051032 0.051032 0.017011 0.017011 0.017011 0.017011 0.017011 0.017011 --3.140351 0.062158 0.062158 0.020719 0.020719 0.020719 0.020719 0.020719 0.020719 --3.105263 0.078387 0.078387 0.026129 0.026129 0.026129 0.026129 0.026129 0.026129 --3.070175 0.103714 0.103714 0.034571 0.034571 0.034571 0.034571 0.034571 0.034571 --3.035088 0.147122 0.147122 0.049041 0.049041 0.049041 0.049041 0.049041 0.049041 --3.000000 0.232080 0.232080 0.077360 0.077360 0.077360 0.077360 0.077360 0.077360 --2.964912 0.428830 0.428830 0.142943 0.142943 0.142943 0.142943 0.142943 0.142943 --2.929825 0.863107 0.863107 0.287702 0.287702 0.287702 0.287702 0.287702 0.287702 --2.894737 1.194053 1.194053 0.398018 0.398018 0.398018 0.398018 0.398018 0.398018 --2.859649 0.883984 0.883984 0.294661 0.294661 0.294661 0.294661 0.294661 0.294661 --2.824561 0.871615 0.871615 0.290538 0.290538 0.290538 0.290538 0.290538 0.290538 --2.789474 0.917411 0.917411 0.305804 0.305804 0.305804 0.305804 0.305804 0.305804 --2.754386 0.516249 0.516249 0.172083 0.172083 0.172083 0.172083 0.172083 0.172083 --2.719298 0.519699 0.519699 0.173233 0.173233 0.173233 0.173233 0.173233 0.173233 --2.684211 0.876202 0.876202 0.292067 0.292067 0.292067 0.292067 0.292067 0.292067 --2.649123 0.521047 0.521047 0.173682 0.173682 0.173682 0.173682 0.173682 0.173682 --2.614035 0.337173 0.337173 0.112391 0.112391 0.112391 0.112391 0.112391 0.112391 --2.578947 0.516733 0.516733 0.172244 0.172244 0.172244 0.172244 0.172244 0.172244 --2.543860 0.738854 0.738854 0.246285 0.246285 0.246285 0.246285 0.246285 0.246285 --2.508772 0.336949 0.336949 0.112316 0.112316 0.112316 0.112316 0.112316 0.112316 --2.473684 0.355257 0.355257 0.118419 0.118419 0.118419 0.118419 0.118419 0.118419 --2.438596 0.749912 0.749912 0.249971 0.249971 0.249971 0.249971 0.249971 0.249971 --2.403509 0.357487 0.357487 0.119162 0.119162 0.119162 0.119162 0.119162 0.119162 --2.368421 0.427287 0.427287 0.142429 0.142429 0.142429 0.142429 0.142429 0.142429 --2.333333 0.595509 0.595509 0.198503 0.198503 0.198503 0.198503 0.198503 0.198503 --2.298246 0.447708 0.447708 0.149236 0.149236 0.149236 0.149236 0.149236 0.149236 --2.263158 0.613854 0.613854 0.204618 0.204618 0.204618 0.204618 0.204618 0.204618 --2.228070 0.823581 0.823581 0.274527 0.274527 0.274527 0.274527 0.274527 0.274527 --2.192982 0.754192 0.754192 0.251397 0.251397 0.251397 0.251397 0.251397 0.251397 --2.157895 0.167309 0.167309 0.055770 0.055770 0.055770 0.055770 0.055770 0.055770 --2.122807 0.066808 0.066808 0.022269 0.022269 0.022269 0.022269 0.022269 0.022269 --2.087719 0.037257 0.037257 0.012419 0.012419 0.012419 0.012419 0.012419 0.012419 --2.052632 0.024261 0.024261 0.008087 0.008087 0.008087 0.008087 0.008087 0.008087 --2.017544 0.017248 0.017248 0.005749 0.005749 0.005749 0.005749 0.005749 0.005749 --1.982456 0.012979 0.012979 0.004326 0.004326 0.004326 0.004326 0.004326 0.004326 --1.947368 0.010168 0.010168 0.003389 0.003389 0.003389 0.003389 0.003389 0.003389 --1.912281 0.008214 0.008214 0.002738 0.002738 0.002738 0.002738 0.002738 0.002738 --1.877193 0.006803 0.006803 0.002268 0.002268 0.002268 0.002268 0.002268 0.002268 --1.842105 0.005755 0.005755 0.001918 0.001918 0.001918 0.001918 0.001918 0.001918 --1.807018 0.004960 0.004960 0.001653 0.001653 0.001653 0.001653 0.001653 0.001653 --1.771930 0.004349 0.004349 0.001450 0.001450 0.001450 0.001450 0.001450 0.001450 --1.736842 0.003875 0.003875 0.001292 0.001292 0.001292 0.001292 0.001292 0.001292 --1.701754 0.003506 0.003506 0.001169 0.001169 0.001169 0.001169 0.001169 0.001169 --1.666667 0.003218 0.003218 0.001073 0.001073 0.001073 0.001073 0.001073 0.001073 --1.631579 0.002996 0.002996 0.000999 0.000999 0.000999 0.000999 0.000999 0.000999 --1.596491 0.002826 0.002826 0.000942 0.000942 0.000942 0.000942 0.000942 0.000942 --1.561404 0.002700 0.002700 0.000900 0.000900 0.000900 0.000900 0.000900 0.000900 --1.526316 0.002610 0.002610 0.000870 0.000870 0.000870 0.000870 0.000870 0.000870 --1.491228 0.002552 0.002552 0.000851 0.000851 0.000851 0.000851 0.000851 0.000851 --1.456140 0.002519 0.002519 0.000840 0.000840 0.000840 0.000840 0.000840 0.000840 --1.421053 0.002511 0.002511 0.000837 0.000837 0.000837 0.000837 0.000837 0.000837 --1.385965 0.002522 0.002522 0.000841 0.000841 0.000841 0.000841 0.000841 0.000841 --1.350877 0.002553 0.002553 0.000851 0.000851 0.000851 0.000851 0.000851 0.000851 --1.315789 0.002600 0.002600 0.000867 0.000867 0.000867 0.000867 0.000867 0.000867 --1.280702 0.002663 0.002663 0.000888 0.000888 0.000888 0.000888 0.000888 0.000888 --1.245614 0.002740 0.002740 0.000913 0.000913 0.000913 0.000913 0.000913 0.000913 --1.210526 0.002832 0.002832 0.000944 0.000944 0.000944 0.000944 0.000944 0.000944 --1.175439 0.002937 0.002937 0.000979 0.000979 0.000979 0.000979 0.000979 0.000979 --1.140351 0.003055 0.003055 0.001018 0.001018 0.001018 0.001018 0.001018 0.001018 --1.105263 0.003186 0.003186 0.001062 0.001062 0.001062 0.001062 0.001062 0.001062 --1.070175 0.003330 0.003330 0.001110 0.001110 0.001110 0.001110 0.001110 0.001110 --1.035088 0.003487 0.003487 0.001162 0.001162 0.001162 0.001162 0.001162 0.001162 --1.000000 0.003658 0.003658 0.001219 0.001219 0.001219 0.001219 0.001219 0.001219 --0.964912 0.003843 0.003843 0.001281 0.001281 0.001281 0.001281 0.001281 0.001281 --0.929825 0.004043 0.004043 0.001348 0.001348 0.001348 0.001348 0.001348 0.001348 --0.894737 0.004258 0.004258 0.001419 0.001419 0.001419 0.001419 0.001419 0.001419 --0.859649 0.004489 0.004489 0.001496 0.001496 0.001496 0.001496 0.001496 0.001496 --0.824561 0.004737 0.004737 0.001579 0.001579 0.001579 0.001579 0.001579 0.001579 --0.789474 0.005004 0.005004 0.001668 0.001668 0.001668 0.001668 0.001668 0.001668 --0.754386 0.005291 0.005291 0.001764 0.001764 0.001764 0.001764 0.001764 0.001764 --0.719298 0.005600 0.005600 0.001867 0.001867 0.001867 0.001867 0.001867 0.001867 --0.684211 0.005933 0.005933 0.001978 0.001978 0.001978 0.001978 0.001978 0.001978 --0.649123 0.006291 0.006291 0.002097 0.002097 0.002097 0.002097 0.002097 0.002097 --0.614035 0.006678 0.006678 0.002226 0.002226 0.002226 0.002226 0.002226 0.002226 --0.578947 0.007096 0.007096 0.002365 0.002365 0.002365 0.002365 0.002365 0.002365 --0.543860 0.007549 0.007549 0.002516 0.002516 0.002516 0.002516 0.002516 0.002516 --0.508772 0.008041 0.008041 0.002680 0.002680 0.002680 0.002680 0.002680 0.002680 --0.473684 0.008576 0.008576 0.002859 0.002859 0.002859 0.002859 0.002859 0.002859 --0.438596 0.009160 0.009160 0.003053 0.003053 0.003053 0.003053 0.003053 0.003053 --0.403509 0.009800 0.009800 0.003267 0.003267 0.003267 0.003267 0.003267 0.003267 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0}) -# [10] Re(MomDist_{spin=up, 1, 1}) -# [11] Im(MomDist_{spin=up, 1, 1}) -# [12] Re(MomDist_{spin=up, 1, 2}) -# [13] Im(MomDist_{spin=up, 1, 2}) -# [14] Re(MomDist_{spin=up, 2, 0}) -# [15] Im(MomDist_{spin=up, 2, 0}) -# [16] Re(MomDist_{spin=up, 2, 1}) -# [17] Im(MomDist_{spin=up, 2, 1}) -# [18] Re(MomDist_{spin=up, 2, 2}) -# [19] Im(MomDist_{spin=up, 2, 2}) -# [20] Re(MomDist_{spin=down, 0, 0}) -# [21] Im(MomDist_{spin=down, 0, 0}) -# [22] Re(MomDist_{spin=down, 0, 1}) -# [23] Im(MomDist_{spin=down, 0, 1}) -# [24] Re(MomDist_{spin=down, 0, 2}) -# [25] Im(MomDist_{spin=down, 0, 2}) -# [26] Re(MomDist_{spin=down, 1, 0}) -# [27] Im(MomDist_{spin=down, 1, 0}) -# [28] Re(MomDist_{spin=down, 1, 1}) -# [29] Im(MomDist_{spin=down, 1, 1}) -# [30] Re(MomDist_{spin=down, 1, 2}) -# [31] Im(MomDist_{spin=down, 1, 2}) -# [32] Re(MomDist_{spin=down, 2, 0}) -# [33] Im(MomDist_{spin=down, 2, 0}) -# [34] Re(MomDist_{spin=down, 2, 1}) -# [35] Im(MomDist_{spin=down, 2, 1}) -# [36] 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.705071 0.000000 diff --git a/test/chain_hubbardI_so/CMakeLists.txt b/test/chain_hubbardI_so/CMakeLists.txt deleted file mode 100644 index ed8b9ce4..00000000 --- a/test/chain_hubbardI_so/CMakeLists.txt +++ /dev/null @@ -1,12 +0,0 @@ -set(TEST_FILES dmft.ini) -foreach(test_file ${TEST_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${test_file} ${CMAKE_CURRENT_BINARY_DIR}/${test_file} COPYONLY) -endforeach() - -# COPY REFERENCE DATA -file(GLOB REF_FILES RELATIVE ${CMAKE_CURRENT_SOURCE_DIR}/ref ${CMAKE_CURRENT_SOURCE_DIR}/ref/*) -foreach(test_file ${REF_FILES}) - configure_file(${CMAKE_CURRENT_SOURCE_DIR}/ref/${test_file} ${CMAKE_CURRENT_BINARY_DIR}/ref/${test_file} COPYONLY) -endforeach() - -add_python_test(chain_hubbardI_so) diff --git a/test/chain_hubbardI_so/ref/test.h5 b/test/chain_hubbardI_so/ref/test.h5 deleted file mode 100644 index cc8d52ae..00000000 Binary files a/test/chain_hubbardI_so/ref/test.h5 and 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0.451689 -0.500000 0.894737 0.376285 -0.500000 0.929825 0.318299 -0.500000 0.964912 0.272754 -0.500000 1.000000 0.236326 -0.500000 1.035088 0.206732 -0.500000 1.070175 0.182358 -0.500000 1.105263 0.162041 -0.500000 1.140351 0.144924 -0.500000 1.175439 0.130365 -0.500000 1.210526 0.117876 -0.500000 1.245614 0.107080 -0.500000 1.280702 0.097681 -0.500000 1.315789 0.089446 -0.500000 1.350877 0.082189 -0.500000 1.385965 0.075760 -0.500000 1.421053 0.070035 -0.500000 1.456140 0.064915 -0.500000 1.491228 0.060315 -0.500000 1.526316 0.056167 -0.500000 1.561404 0.052413 -0.500000 1.596491 0.049003 -0.500000 1.631579 0.045895 -0.500000 1.666667 0.043056 -0.500000 1.701754 0.040452 -0.500000 1.736842 0.038060 -0.500000 1.771930 0.035856 -0.500000 1.807018 0.033820 -0.500000 1.842105 0.031935 -0.500000 1.877193 0.030187 -0.500000 1.912281 0.028561 -0.500000 1.947368 0.027047 -0.500000 1.982456 0.025634 -0.500000 2.017544 0.024314 -0.500000 2.052632 0.023077 -0.500000 2.087719 0.021917 -0.500000 2.122807 0.020828 -0.500000 2.157895 0.019804 -0.500000 2.192982 0.018839 -0.500000 2.228070 0.017929 -0.500000 2.263158 0.017071 -0.500000 2.298246 0.016260 -0.500000 2.333333 0.015493 -0.500000 2.368421 0.014767 -0.500000 2.403509 0.014079 -0.500000 2.438596 0.013428 -0.500000 2.473684 0.012811 -0.500000 2.508772 0.012226 -0.500000 2.543860 0.011673 -0.500000 2.578947 0.011148 -0.500000 2.614035 0.010653 -0.500000 2.649123 0.010185 -0.500000 2.684211 0.009745 -0.500000 2.719298 0.009332 -0.500000 2.754386 0.008946 -0.500000 2.789474 0.008588 -0.500000 2.824561 0.008259 -0.500000 2.859649 0.007960 -0.500000 2.894737 0.007693 -0.500000 2.929825 0.007461 -0.500000 2.964912 0.007267 -0.500000 3.000000 0.007116 -0.500000 3.035088 0.007014 -0.500000 3.070175 0.006970 -0.500000 3.105263 0.006992 -0.500000 3.140351 0.007095 -0.500000 3.175439 0.007295 -0.500000 3.210526 0.007616 -0.500000 3.245614 0.008088 -0.500000 3.280702 0.008751 -0.500000 3.315789 0.009663 -0.500000 3.350877 0.010901 -0.500000 3.385965 0.012576 -0.500000 3.421053 0.014850 -0.500000 3.456140 0.017964 -0.500000 3.491228 0.022288 -0.500000 3.526316 0.028414 -0.500000 3.561404 0.037327 -0.500000 3.596491 0.050765 -0.500000 3.631579 0.072007 -0.500000 3.666667 0.107806 -0.500000 3.701754 0.173822 -0.500000 3.736842 0.312959 -0.500000 3.771930 0.676560 -0.500000 3.807018 2.071467 -0.500000 3.842105 9.889739 -0.500000 3.877193 4.218481 -0.500000 3.912281 1.239269 -0.500000 3.947368 0.575035 -0.500000 3.982456 0.336416 -0.500000 4.017544 0.224406 -0.500000 4.052632 0.162673 -0.500000 4.087719 0.124841 -0.500000 4.122807 0.099848 -0.500000 4.157895 0.082385 -0.500000 4.192982 0.069646 -0.500000 4.228070 0.060026 -0.500000 4.263158 0.052554 -0.500000 4.298246 0.046615 -0.500000 4.333333 0.041800 -0.500000 4.368421 0.037831 -0.500000 4.403509 0.034511 -0.500000 4.438596 0.031698 -0.500000 4.473684 0.029289 -0.500000 4.508772 0.027205 -0.500000 4.543860 0.025386 -0.500000 4.578947 0.023786 -0.500000 4.614035 0.022368 -0.500000 4.649123 0.021104 -0.500000 4.684211 0.019970 -0.500000 4.719298 0.018948 -0.500000 4.754386 0.018022 -0.500000 4.789474 0.017178 -0.500000 4.824561 0.016408 -0.500000 4.859649 0.015700 -0.500000 4.894737 0.015049 -0.500000 4.929825 0.014447 -0.500000 4.964912 0.013889 -0.500000 5.000000 0.013371 -0.500000 5.035088 0.012888 -0.500000 5.070175 0.012436 -0.500000 5.105263 0.012013 -0.500000 5.140351 0.011617 -0.500000 5.175439 0.011243 -0.500000 5.210526 0.010892 -0.500000 5.245614 0.010560 -0.500000 5.280702 0.010247 -0.500000 5.315789 0.009951 -0.500000 5.350877 0.009672 -0.500000 5.385965 0.009409 -0.500000 5.421053 0.009165 -0.500000 5.456140 0.008950 -0.500000 5.491228 0.008802 -0.500000 5.526316 0.009043 -0.500000 5.561404 0.017500 -0.500000 5.596491 0.008825 -0.500000 5.631579 0.008065 -0.500000 5.666667 0.007759 -0.500000 5.701754 0.007535 -0.500000 5.736842 0.007340 -0.500000 5.771930 0.007160 -0.500000 5.807018 0.006992 -0.500000 5.842105 0.006832 -0.500000 5.877193 0.006678 -0.500000 5.912281 0.006531 -0.500000 5.947368 0.006389 -0.500000 5.982456 0.006253 -0.500000 6.017544 0.006121 -0.500000 6.052632 0.005993 -0.500000 6.087719 0.005869 -0.500000 6.122807 0.005750 -0.500000 6.157895 0.005634 -0.500000 6.192982 0.005521 -0.500000 6.228070 0.005412 -0.500000 6.263158 0.005305 -0.500000 6.298246 0.005202 -0.500000 6.333333 0.005102 -0.500000 6.368421 0.005004 -0.500000 6.403509 0.004909 -0.500000 6.438596 0.004816 -0.500000 6.473684 0.004726 -0.500000 6.508772 0.004638 -0.500000 6.543860 0.004553 -0.500000 6.578947 0.004469 -0.500000 6.614035 0.004388 -0.500000 6.649123 0.004309 -0.500000 6.684211 0.004231 -0.500000 6.719298 0.004156 -0.500000 6.754386 0.004083 -0.500000 6.789474 0.004012 -0.500000 6.824561 0.003942 -0.500000 6.859649 0.003875 -0.500000 6.894737 0.003810 -0.500000 6.929825 0.003746 -0.500000 6.964912 0.003685 -0.500000 7.000000 0.003626 - - diff --git a/test/chain_hubbardI_so/ref/test_dos.dat b/test/chain_hubbardI_so/ref/test_dos.dat deleted file mode 100644 index ea1cf109..00000000 --- a/test/chain_hubbardI_so/ref/test_dos.dat +++ /dev/null @@ -1,408 +0,0 @@ -# [1] Energy -# [2] Total DOS of spin ud -# [3] PDOS of shell0,spin ud,band0 -# [4] PDOS of shell0,spin ud,band1 -# [5] PDOS of shell0,spin ud,band2 -# [6] PDOS of shell0,spin ud,band3 -# [7] PDOS of shell0,spin ud,band4 -# [8] PDOS of shell0,spin ud,band5 --7.000000 0.003232 0.000539 0.000539 0.000539 0.000539 0.000539 0.000539 --6.964912 0.003268 0.000545 0.000545 0.000545 0.000545 0.000545 0.000545 --6.929825 0.003304 0.000551 0.000551 0.000551 0.000551 0.000551 0.000551 --6.894737 0.003342 0.000557 0.000557 0.000557 0.000557 0.000557 0.000557 --6.859649 0.003379 0.000563 0.000563 0.000563 0.000563 0.000563 0.000563 --6.824561 0.003418 0.000570 0.000570 0.000570 0.000570 0.000570 0.000570 --6.789474 0.003457 0.000576 0.000576 0.000576 0.000576 0.000576 0.000576 --6.754386 0.003497 0.000583 0.000583 0.000583 0.000583 0.000583 0.000583 --6.719298 0.003538 0.000590 0.000590 0.000590 0.000590 0.000590 0.000590 --6.684211 0.003579 0.000597 0.000597 0.000597 0.000597 0.000597 0.000597 --6.649123 0.003622 0.000604 0.000604 0.000604 0.000604 0.000604 0.000604 --6.614035 0.003665 0.000611 0.000611 0.000611 0.000611 0.000611 0.000611 --6.578947 0.003709 0.000618 0.000618 0.000618 0.000618 0.000618 0.000618 --6.543860 0.003754 0.000626 0.000626 0.000626 0.000626 0.000626 0.000626 --6.508772 0.003800 0.000633 0.000633 0.000633 0.000633 0.000633 0.000633 --6.473684 0.003847 0.000641 0.000641 0.000641 0.000641 0.000641 0.000641 --6.438596 0.003895 0.000649 0.000649 0.000649 0.000649 0.000649 0.000649 --6.403509 0.003944 0.000657 0.000657 0.000657 0.000657 0.000657 0.000657 --6.368421 0.003994 0.000666 0.000666 0.000666 0.000666 0.000666 0.000666 --6.333333 0.004045 0.000674 0.000674 0.000674 0.000674 0.000674 0.000674 --6.298246 0.004097 0.000683 0.000683 0.000683 0.000683 0.000683 0.000683 --6.263158 0.004151 0.000692 0.000692 0.000692 0.000692 0.000692 0.000692 --6.228070 0.004205 0.000701 0.000701 0.000701 0.000701 0.000701 0.000701 --6.192982 0.004261 0.000710 0.000710 0.000710 0.000710 0.000710 0.000710 --6.157895 0.004318 0.000720 0.000720 0.000720 0.000720 0.000720 0.000720 --6.122807 0.004377 0.000729 0.000729 0.000729 0.000729 0.000729 0.000729 --6.087719 0.004437 0.000739 0.000739 0.000739 0.000739 0.000739 0.000739 --6.052632 0.004498 0.000750 0.000750 0.000750 0.000750 0.000750 0.000750 --6.017544 0.004561 0.000760 0.000760 0.000760 0.000760 0.000760 0.000760 --5.982456 0.004625 0.000771 0.000771 0.000771 0.000771 0.000771 0.000771 --5.947368 0.004691 0.000782 0.000782 0.000782 0.000782 0.000782 0.000782 --5.912281 0.004759 0.000793 0.000793 0.000793 0.000793 0.000793 0.000793 --5.877193 0.004828 0.000805 0.000805 0.000805 0.000805 0.000805 0.000805 --5.842105 0.004899 0.000817 0.000817 0.000817 0.000817 0.000817 0.000817 --5.807018 0.004972 0.000829 0.000829 0.000829 0.000829 0.000829 0.000829 --5.771930 0.005047 0.000841 0.000841 0.000841 0.000841 0.000841 0.000841 --5.736842 0.005124 0.000854 0.000854 0.000854 0.000854 0.000854 0.000854 --5.701754 0.005203 0.000867 0.000867 0.000867 0.000867 0.000867 0.000867 --5.666667 0.005284 0.000881 0.000881 0.000881 0.000881 0.000881 0.000881 --5.631579 0.005367 0.000894 0.000894 0.000894 0.000894 0.000894 0.000894 --5.596491 0.005452 0.000909 0.000909 0.000909 0.000909 0.000909 0.000909 --5.561404 0.005541 0.000923 0.000923 0.000923 0.000923 0.000923 0.000923 --5.526316 0.005631 0.000939 0.000939 0.000939 0.000939 0.000939 0.000939 --5.491228 0.005724 0.000954 0.000954 0.000954 0.000954 0.000954 0.000954 --5.456140 0.005820 0.000970 0.000970 0.000970 0.000970 0.000970 0.000970 --5.421053 0.005919 0.000987 0.000987 0.000987 0.000987 0.000987 0.000987 --5.385965 0.006021 0.001004 0.001004 0.001004 0.001004 0.001004 0.001004 --5.350877 0.006126 0.001021 0.001021 0.001021 0.001021 0.001021 0.001021 --5.315789 0.006235 0.001039 0.001039 0.001039 0.001039 0.001039 0.001039 --5.280702 0.006347 0.001058 0.001058 0.001058 0.001058 0.001058 0.001058 --5.245614 0.006462 0.001077 0.001077 0.001077 0.001077 0.001077 0.001077 --5.210526 0.006581 0.001097 0.001097 0.001097 0.001097 0.001097 0.001097 --5.175439 0.006705 0.001117 0.001117 0.001117 0.001117 0.001117 0.001117 --5.140351 0.006832 0.001139 0.001139 0.001139 0.001139 0.001139 0.001139 --5.105263 0.006964 0.001161 0.001161 0.001161 0.001161 0.001161 0.001161 --5.070175 0.007101 0.001183 0.001183 0.001183 0.001183 0.001183 0.001183 --5.035088 0.007242 0.001207 0.001207 0.001207 0.001207 0.001207 0.001207 --5.000000 0.007389 0.001232 0.001232 0.001232 0.001232 0.001232 0.001232 --4.964912 0.007541 0.001257 0.001257 0.001257 0.001257 0.001257 0.001257 --4.929825 0.007699 0.001283 0.001283 0.001283 0.001283 0.001283 0.001283 --4.894737 0.007863 0.001311 0.001311 0.001311 0.001311 0.001311 0.001311 --4.859649 0.008034 0.001339 0.001339 0.001339 0.001339 0.001339 0.001339 --4.824561 0.008211 0.001369 0.001369 0.001369 0.001369 0.001369 0.001369 --4.789474 0.008396 0.001399 0.001399 0.001399 0.001399 0.001399 0.001399 --4.754386 0.008588 0.001431 0.001431 0.001431 0.001431 0.001431 0.001431 --4.719298 0.008789 0.001465 0.001465 0.001465 0.001465 0.001465 0.001465 --4.684211 0.008998 0.001500 0.001500 0.001500 0.001500 0.001500 0.001500 --4.649123 0.009217 0.001536 0.001536 0.001536 0.001536 0.001536 0.001536 --4.614035 0.009445 0.001574 0.001574 0.001574 0.001574 0.001574 0.001574 --4.578947 0.009685 0.001614 0.001614 0.001614 0.001614 0.001614 0.001614 --4.543860 0.009935 0.001656 0.001656 0.001656 0.001656 0.001656 0.001656 --4.508772 0.010198 0.001700 0.001700 0.001700 0.001700 0.001700 0.001700 --4.473684 0.010474 0.001746 0.001746 0.001746 0.001746 0.001746 0.001746 --4.438596 0.010764 0.001794 0.001794 0.001794 0.001794 0.001794 0.001794 --4.403509 0.011070 0.001845 0.001845 0.001845 0.001845 0.001845 0.001845 --4.368421 0.011392 0.001899 0.001899 0.001899 0.001899 0.001899 0.001899 --4.333333 0.011731 0.001955 0.001955 0.001955 0.001955 0.001955 0.001955 --4.298246 0.012090 0.002015 0.002015 0.002015 0.002015 0.002015 0.002015 --4.263158 0.012470 0.002078 0.002078 0.002078 0.002078 0.002078 0.002078 --4.228070 0.012873 0.002146 0.002146 0.002146 0.002146 0.002146 0.002146 --4.192982 0.013301 0.002217 0.002217 0.002217 0.002217 0.002217 0.002217 --4.157895 0.013756 0.002293 0.002293 0.002293 0.002293 0.002293 0.002293 --4.122807 0.014241 0.002374 0.002374 0.002374 0.002374 0.002374 0.002374 --4.087719 0.014759 0.002460 0.002460 0.002460 0.002460 0.002460 0.002460 --4.052632 0.015313 0.002552 0.002552 0.002552 0.002552 0.002552 0.002552 --4.017544 0.015908 0.002651 0.002651 0.002651 0.002651 0.002651 0.002651 --3.982456 0.016547 0.002758 0.002758 0.002758 0.002758 0.002758 0.002758 --3.947368 0.017236 0.002873 0.002873 0.002873 0.002873 0.002873 0.002873 --3.912281 0.017981 0.002997 0.002997 0.002997 0.002997 0.002997 0.002997 --3.877193 0.018789 0.003131 0.003131 0.003131 0.003131 0.003131 0.003131 --3.842105 0.019667 0.003278 0.003278 0.003278 0.003278 0.003278 0.003278 --3.807018 0.020625 0.003437 0.003437 0.003437 0.003437 0.003437 0.003437 --3.771930 0.021674 0.003612 0.003612 0.003612 0.003612 0.003612 0.003612 --3.736842 0.022828 0.003805 0.003805 0.003805 0.003805 0.003805 0.003805 --3.701754 0.024102 0.004017 0.004017 0.004017 0.004017 0.004017 0.004017 --3.666667 0.025516 0.004253 0.004253 0.004253 0.004253 0.004253 0.004253 --3.631579 0.027093 0.004515 0.004515 0.004515 0.004515 0.004515 0.004515 --3.596491 0.028861 0.004810 0.004810 0.004810 0.004810 0.004810 0.004810 --3.561404 0.030857 0.005143 0.005143 0.005143 0.005143 0.005143 0.005143 --3.526316 0.033125 0.005521 0.005521 0.005521 0.005521 0.005521 0.005521 --3.491228 0.035722 0.005954 0.005954 0.005954 0.005954 0.005954 0.005954 --3.456140 0.038722 0.006454 0.006454 0.006454 0.006454 0.006454 0.006454 --3.421053 0.042223 0.007037 0.007037 0.007037 0.007037 0.007037 0.007037 --3.385965 0.046353 0.007725 0.007725 0.007725 0.007725 0.007725 0.007725 --3.350877 0.051288 0.008548 0.008548 0.008548 0.008548 0.008548 0.008548 --3.315789 0.057274 0.009546 0.009546 0.009546 0.009546 0.009546 0.009546 --3.280702 0.064663 0.010777 0.010777 0.010777 0.010777 0.010777 0.010777 --3.245614 0.073976 0.012329 0.012329 0.012329 0.012329 0.012329 0.012329 --3.210526 0.086013 0.014336 0.014336 0.014336 0.014336 0.014336 0.014336 --3.175439 0.102063 0.017011 0.017011 0.017011 0.017011 0.017011 0.017011 --3.140351 0.124317 0.020719 0.020719 0.020719 0.020719 0.020719 0.020719 --3.105263 0.156774 0.026129 0.026129 0.026129 0.026129 0.026129 0.026129 --3.070175 0.207428 0.034571 0.034571 0.034571 0.034571 0.034571 0.034571 --3.035088 0.294244 0.049041 0.049041 0.049041 0.049041 0.049041 0.049041 --3.000000 0.464160 0.077360 0.077360 0.077360 0.077360 0.077360 0.077360 --2.964912 0.857660 0.142943 0.142943 0.142943 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b/test/chain_hubbardI_so/ref/test_momdist.dat deleted file mode 100644 index 42ce2b02..00000000 --- a/test/chain_hubbardI_so/ref/test_momdist.dat +++ /dev/null @@ -1,176 +0,0 @@ -# Momentum distribution -# [Column] Data -# [1] Distance along k-path -# [2] Re(MomDist_{spin=ud, 0, 0}) -# [3] Im(MomDist_{spin=ud, 0, 0}) -# [4] Re(MomDist_{spin=ud, 0, 1}) -# [5] Im(MomDist_{spin=ud, 0, 1}) -# [6] Re(MomDist_{spin=ud, 0, 2}) -# [7] Im(MomDist_{spin=ud, 0, 2}) -# [8] Re(MomDist_{spin=ud, 0, 3}) -# [9] Im(MomDist_{spin=ud, 0, 3}) -# [10] Re(MomDist_{spin=ud, 0, 4}) -# [11] Im(MomDist_{spin=ud, 0, 4}) -# [12] Re(MomDist_{spin=ud, 0, 5}) -# [13] Im(MomDist_{spin=ud, 0, 5}) -# [14] Re(MomDist_{spin=ud, 1, 0}) -# [15] Im(MomDist_{spin=ud, 1, 0}) -# [16] Re(MomDist_{spin=ud, 1, 1}) -# [17] Im(MomDist_{spin=ud, 1, 1}) -# [18] Re(MomDist_{spin=ud, 1, 2}) -# [19] Im(MomDist_{spin=ud, 1, 2}) -# [20] Re(MomDist_{spin=ud, 1, 3}) -# [21] Im(MomDist_{spin=ud, 1, 3}) -# [22] Re(MomDist_{spin=ud, 1, 4}) -# [23] Im(MomDist_{spin=ud, 1, 4}) -# [24] Re(MomDist_{spin=ud, 1, 5}) -# [25] Im(MomDist_{spin=ud, 1, 5}) -# [26] Re(MomDist_{spin=ud, 2, 0}) -# [27] Im(MomDist_{spin=ud, 2, 0}) -# [28] Re(MomDist_{spin=ud, 2, 1}) -# [29] Im(MomDist_{spin=ud, 2, 1}) -# [30] Re(MomDist_{spin=ud, 2, 2}) -# [31] Im(MomDist_{spin=ud, 2, 2}) -# [32] Re(MomDist_{spin=ud, 2, 3}) -# [33] Im(MomDist_{spin=ud, 2, 3}) -# [34] Re(MomDist_{spin=ud, 2, 4}) -# [35] Im(MomDist_{spin=ud, 2, 4}) -# [36] Re(MomDist_{spin=ud, 2, 5}) -# [37] Im(MomDist_{spin=ud, 2, 5}) -# [38] Re(MomDist_{spin=ud, 3, 0}) -# [39] Im(MomDist_{spin=ud, 3, 0}) -# [40] Re(MomDist_{spin=ud, 3, 1}) -# [41] Im(MomDist_{spin=ud, 3, 1}) -# [42] Re(MomDist_{spin=ud, 3, 2}) -# [43] Im(MomDist_{spin=ud, 3, 2}) -# [44] Re(MomDist_{spin=ud, 3, 3}) -# [45] Im(MomDist_{spin=ud, 3, 3}) -# [46] Re(MomDist_{spin=ud, 3, 4}) -# [47] Im(MomDist_{spin=ud, 3, 4}) -# [48] Re(MomDist_{spin=ud, 3, 5}) -# [49] Im(MomDist_{spin=ud, 3, 5}) -# [50] Re(MomDist_{spin=ud, 4, 0}) -# [51] Im(MomDist_{spin=ud, 4, 0}) -# [52] Re(MomDist_{spin=ud, 4, 1}) -# [53] Im(MomDist_{spin=ud, 4, 1}) -# [54] Re(MomDist_{spin=ud, 4, 2}) -# [55] Im(MomDist_{spin=ud, 4, 2}) -# [56] Re(MomDist_{spin=ud, 4, 3}) -# [57] Im(MomDist_{spin=ud, 4, 3}) -# [58] Re(MomDist_{spin=ud, 4, 4}) -# [59] Im(MomDist_{spin=ud, 4, 4}) -# [60] Re(MomDist_{spin=ud, 4, 5}) -# [61] Im(MomDist_{spin=ud, 4, 5}) -# [62] Re(MomDist_{spin=ud, 5, 0}) -# [63] Im(MomDist_{spin=ud, 5, 0}) -# [64] Re(MomDist_{spin=ud, 5, 1}) -# [65] Im(MomDist_{spin=ud, 5, 1}) -# [66] Re(MomDist_{spin=ud, 5, 2}) -# [67] Im(MomDist_{spin=ud, 5, 2}) -# [68] Re(MomDist_{spin=ud, 5, 3}) -# [69] Im(MomDist_{spin=ud, 5, 3}) -# [70] Re(MomDist_{spin=ud, 5, 4}) -# [71] Im(MomDist_{spin=ud, 5, 4}) -# [72] Re(MomDist_{spin=ud, 5, 5}) -# [73] Im(MomDist_{spin=ud, 5, 5}) -0.000000 0.077733 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.077733 0.000000 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0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.705071 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.705071 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.705071 0.000000 diff --git a/test/openmx/CMakeLists.txt b/test/openmx/CMakeLists.txt deleted file mode 100644 index bbec29d5..00000000 --- a/test/openmx/CMakeLists.txt +++ /dev/null @@ -1,7 +0,0 @@ -FILE(COPY SrVO3.HWR DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY SrVO3_Wan.BANDDAT1 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY srvo3_hr_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY srvo3_band_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY ../../tools/openmx2dcore.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(openmx) diff --git a/test/pre_external/CMakeLists.txt b/test/pre_external/CMakeLists.txt deleted file mode 100644 index ea4d93c1..00000000 --- a/test/pre_external/CMakeLists.txt +++ /dev/null @@ -1,4 +0,0 @@ -FILE(COPY external.h5.in DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY external_ref.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_external) diff --git a/test/pre_preset/CMakeLists.txt b/test/pre_preset/CMakeLists.txt deleted file mode 100644 index be76456c..00000000 --- a/test/pre_preset/CMakeLists.txt +++ /dev/null @@ -1,6 +0,0 @@ -FILE(COPY stan_ref_bethe.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY stan_ref_chain.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY stan_ref_cubic.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY stan_ref_square.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_preset) diff --git a/test/pre_respack/CMakeLists.txt b/test/pre_respack/CMakeLists.txt deleted file mode 100644 index a7229e60..00000000 --- a/test/pre_respack/CMakeLists.txt +++ /dev/null @@ -1,7 +0,0 @@ -FILE(COPY test_hr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_jr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_ur.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_ref.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY dmft.ini DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_respack) diff --git a/test/pre_respack_so/CMakeLists.txt b/test/pre_respack_so/CMakeLists.txt deleted file mode 100644 index 1e61e39b..00000000 --- a/test/pre_respack_so/CMakeLists.txt +++ /dev/null @@ -1,7 +0,0 @@ -FILE(COPY test_hr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_jr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_ur.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY test_ref.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY dmft.ini DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_respack_so) diff --git a/test/pre_wannier/CMakeLists.txt b/test/pre_wannier/CMakeLists.txt deleted file mode 100644 index 77cb708c..00000000 --- a/test/pre_wannier/CMakeLists.txt +++ /dev/null @@ -1,4 +0,0 @@ -FILE(COPY nis_hr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY nis_ref.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_wannier) diff --git a/test/pre_wannier_so/CMakeLists.txt b/test/pre_wannier_so/CMakeLists.txt deleted file mode 100644 index aaeb6c62..00000000 --- a/test/pre_wannier_so/CMakeLists.txt +++ /dev/null @@ -1,4 +0,0 @@ -FILE(COPY chain_hr.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY chain_ref.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(pre_wannier_so) diff --git a/test/respack/CMakeLists.txt b/test/respack/CMakeLists.txt deleted file mode 100644 index 78e897ec..00000000 --- a/test/respack/CMakeLists.txt +++ /dev/null @@ -1,11 +0,0 @@ -FILE(COPY dir-intJ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY dir-intW DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY dir-wan DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY dir-wfn DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY sr2vo4_geom_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY sr2vo4_hr_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY sr2vo4_jr_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY sr2vo4_ur_ref.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -FILE(COPY ../../tools/respack2wan90.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(respack) diff --git a/test/respack/dir-intJ/dat.Jmat b/test/respack/dir-intJ/dat.Jmat deleted file mode 100644 index e20e9ce6..00000000 --- a/test/respack/dir-intJ/dat.Jmat +++ /dev/null @@ -1,14 +0,0 @@ -#Screened exchamge: J at omega=calc_ifreq -#1:R1, 2:R2, 3:R3 (lattice vector) -#1:i, 2:j, 3:Re(J_ij) [eV], 4:Im(J_ij) [eV] - 0 0 0 - 1 1 0.7684820646 -0.0760394455 - 1 2 0.1306376132 -0.0014029029 - 1 3 0.1306805101 -0.0013797516 - 2 1 0.1306376132 -0.0014029029 - 2 2 0.7441721503 -0.0814761446 - 2 3 0.1276073427 -0.0015524680 - 3 1 0.1306805101 -0.0013797516 - 3 2 0.1276073427 -0.0015524680 - 3 3 0.7463620928 -0.0810490346 - diff --git a/test/respack/dir-intW/dat.Wmat b/test/respack/dir-intW/dat.Wmat deleted file mode 100644 index 699e20ab..00000000 --- a/test/respack/dir-intW/dat.Wmat +++ /dev/null @@ -1,1378 +0,0 @@ -#Screened Coulomb: W at omega=calc_ifreq -#1:R1, 2:R2, 3:R3 (lattice vector) -#1:i, 2:j, 3:Re(W_ij) [eV], 4:Im(W_ij) [eV] - -2 -2 -2 - 1 1 0.2445781897 0.0056712680 - 1 2 0.2436729484 0.0055580024 - 1 3 0.2435508203 0.0055230425 - 2 1 0.2436723100 0.0055533993 - 2 2 0.2427574064 0.0056332932 - 2 3 0.2425842184 0.0054654207 - 3 1 0.2435514546 0.0055276598 - 3 2 0.2425845004 0.0054755817 - 3 3 0.2424977728 0.0055415131 - - -2 -2 -1 - 1 1 0.2448003796 0.0036529721 - 1 2 0.2431867489 0.0034575174 - 1 3 0.2431259788 0.0034418425 - 2 1 0.2431675507 0.0034580284 - 2 2 0.2419214102 0.0036201011 - 2 3 0.2417750380 0.0035018619 - 3 1 0.2431452371 0.0034413890 - 3 2 0.2418184168 0.0035023531 - 3 3 0.2418399829 0.0035771418 - - -2 -2 0 - 1 1 0.2502716073 -0.0068813409 - 1 2 0.2461190010 -0.0046147710 - 1 3 0.2470315745 -0.0044874878 - 2 1 0.2461183626 -0.0046193742 - 2 2 0.2435413377 -0.0027832157 - 2 3 0.2443730364 -0.0026348353 - 3 1 0.2470322088 -0.0044828705 - 3 2 0.2443733184 -0.0026246743 - 3 3 0.2457312830 -0.0023561062 - - -2 -2 1 - 1 1 0.2448003796 0.0036529721 - 1 2 0.2431669593 0.0034529755 - 1 3 0.2431458227 0.0034464681 - 2 1 0.2431873404 0.0034625703 - 2 2 0.2419214102 0.0036201011 - 2 3 0.2418184944 0.0035136346 - 3 1 0.2431253932 0.0034367634 - 3 2 0.2417749604 0.0034905804 - 3 3 0.2418399829 0.0035771418 - - -2 -2 2 - 1 1 0.2445781897 0.0056712680 - 1 2 0.2436729484 0.0055580024 - 1 3 0.2435508203 0.0055230425 - 2 1 0.2436723100 0.0055533993 - 2 2 0.2427574064 0.0056332932 - 2 3 0.2425842184 0.0054654207 - 3 1 0.2435514546 0.0055276598 - 3 2 0.2425845004 0.0054755817 - 3 3 0.2424977728 0.0055415131 - - -2 -1 -2 - 1 1 0.2461699966 0.0033521075 - 1 2 0.2447210754 0.0028978697 - 1 3 0.2445712528 0.0030773252 - 2 1 0.2447242022 0.0028988994 - 2 2 0.2437019218 0.0026492949 - 2 3 0.2433847817 0.0027869847 - 3 1 0.2445653405 0.0030758309 - 3 2 0.2433777077 0.0027856663 - 3 3 0.2432803800 0.0031594127 - - -2 -1 -1 - 1 1 0.2447395012 0.0057567944 - 1 2 0.2439614505 0.0056743707 - 1 3 0.2435921880 0.0056404487 - 2 1 0.2439687943 0.0056730050 - 2 2 0.2431929190 0.0058228549 - 2 3 0.2427410880 0.0056327723 - 3 1 0.2435848120 0.0056417504 - 3 2 0.2427222174 0.0056343291 - 3 3 0.2424400880 0.0056736208 - - -2 -1 0 - 1 1 0.2448003796 0.0036529721 - 1 2 0.2431884271 0.0034670018 - 1 3 0.2431242589 0.0034323393 - 2 1 0.2431658725 0.0034485440 - 2 2 0.2419214102 0.0036201011 - 2 3 0.2417723838 0.0034784841 - 3 1 0.2431469569 0.0034508922 - 3 2 0.2418210709 0.0035257310 - 3 3 0.2418399828 0.0035771418 - - -2 -1 1 - 1 1 0.2479234431 -0.0047635077 - 1 2 0.2444765674 -0.0032938526 - 1 3 0.2446664321 -0.0031924939 - 2 1 0.2444761215 -0.0032994680 - 2 2 0.2426509706 -0.0019834101 - 2 3 0.2423128282 -0.0019914502 - 3 1 0.2446668723 -0.0031868525 - 3 2 0.2423126275 -0.0019788806 - 3 3 0.2432427212 -0.0016364622 - - -2 -1 2 - 1 1 0.2461699966 0.0033521075 - 1 2 0.2447210754 0.0028978697 - 1 3 0.2445712528 0.0030773252 - 2 1 0.2447242022 0.0028988994 - 2 2 0.2437019218 0.0026492949 - 2 3 0.2433847817 0.0027869847 - 3 1 0.2445653405 0.0030758309 - 3 2 0.2433777077 0.0027856663 - 3 3 0.2432803800 0.0031594127 - - -2 0 -2 - 1 1 0.2577320000 -0.0075002793 - 1 2 0.2556892274 -0.0084644394 - 1 3 0.2530499748 -0.0058039002 - 2 1 0.2556885890 -0.0084690426 - 2 2 0.2568872910 -0.0102385545 - 2 3 0.2525301272 -0.0067705856 - 3 1 0.2530506091 -0.0057992830 - 3 2 0.2525304092 -0.0067604246 - 3 3 0.2514142365 -0.0041377641 - - -2 0 -1 - 1 1 0.2461699967 0.0033521075 - 1 2 0.2447184580 0.0028879429 - 1 3 0.2445712848 0.0030870250 - 2 1 0.2447268196 0.0029088263 - 2 2 0.2437019216 0.0026492950 - 2 3 0.2433859326 0.0028110431 - 3 1 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0.0035771418 - - 2 2 2 - 1 1 0.2445781897 0.0056712680 - 1 2 0.2436729484 0.0055580024 - 1 3 0.2435508203 0.0055230425 - 2 1 0.2436723100 0.0055533993 - 2 2 0.2427574064 0.0056332932 - 2 3 0.2425842184 0.0054654207 - 3 1 0.2435514546 0.0055276598 - 3 2 0.2425845004 0.0054755817 - 3 3 0.2424977728 0.0055415131 - diff --git a/test/respack/dir-wan/dat.h_mat_r b/test/respack/dir-wan/dat.h_mat_r deleted file mode 100644 index 41370b1d..00000000 --- a/test/respack/dir-wan/dat.h_mat_r +++ /dev/null @@ -1,1378 +0,0 @@ -#transfer -#1:R1, 2:R2, 3:R3 (lattice vector) -#1:i, 2:j, 3:Re(t_ij) [eV], 4:Im(t_ij) [eV] - -2 -2 -2 - 1 1 -0.0003754665 -0.0000000000 - 1 2 -0.0002083029 0.0000000001 - 1 3 -0.0002083028 0.0000000000 - 2 1 -0.0002083029 -0.0000000001 - 2 2 -0.0000619932 -0.0000000000 - 2 3 0.0000775205 -0.0000000000 - 3 1 -0.0002083028 -0.0000000000 - 3 2 0.0000775205 0.0000000000 - 3 3 -0.0000619932 -0.0000000000 - - -2 -2 -1 - 1 1 0.0000941246 0.0000000000 - 1 2 0.0006632757 0.0000000000 - 1 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-0.0000000005 - 3 3 -0.0001031438 -0.0000000000 - - 2 2 2 - 1 1 -0.0003754665 0.0000000000 - 1 2 -0.0002083029 0.0000000001 - 1 3 -0.0002083028 0.0000000000 - 2 1 -0.0002083029 -0.0000000001 - 2 2 -0.0000619932 0.0000000000 - 2 3 0.0000775205 -0.0000000000 - 3 1 -0.0002083028 -0.0000000000 - 3 2 0.0000775205 0.0000000000 - 3 3 -0.0000619932 0.0000000000 - diff --git a/test/respack/dir-wan/dat.wan-center b/test/respack/dir-wan/dat.wan-center deleted file mode 100644 index 3882f873..00000000 --- a/test/respack/dir-wan/dat.wan-center +++ /dev/null @@ -1,5 +0,0 @@ -#Wannier center -#1:x, 2:y, 3:z (in xyz coord) - -0.0000000040 0.0000000023 -0.0000000010 - -0.0000000025 0.0000000005 -0.0000000088 - 0.0000000021 -0.0000000006 0.0000000056 diff --git a/test/respack/dir-wfn/dat.lattice b/test/respack/dir-wfn/dat.lattice deleted file mode 100644 index 6591c6a4..00000000 --- a/test/respack/dir-wfn/dat.lattice +++ /dev/null @@ -1,3 +0,0 @@ - -3.6241167776480858 3.6241167776480858 11.867669087135130 - 3.6241167776480858 -3.6241167776480858 11.867669087135130 - 3.6241167776480858 3.6241167776480858 -11.867669087135130 diff --git a/test/respack/respack.py b/test/respack/respack.py deleted file mode 100644 index 6aade15d..00000000 --- a/test/respack/respack.py +++ /dev/null @@ -1,27 +0,0 @@ -# -# DCore -- Integrated DMFT software for correlated electrons -# Copyright (C) 2017 The University of Tokyo -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -from __future__ import print_function -from dcore.numdiff import numdiff -from respack2wan90 import respack2wan90 -# -respack2wan90("sr2vo4") - -numdiff("sr2vo4_hr.dat", "sr2vo4_hr_ref.dat") -numdiff("sr2vo4_ur.dat", "sr2vo4_ur_ref.dat") -numdiff("sr2vo4_jr.dat", "sr2vo4_jr_ref.dat") -numdiff("sr2vo4_geom.dat", "sr2vo4_geom_ref.dat") diff --git a/test/respack/sr2vo4_geom_ref.dat b/test/respack/sr2vo4_geom_ref.dat deleted file mode 100644 index 97f4b049..00000000 --- a/test/respack/sr2vo4_geom_ref.dat +++ /dev/null @@ -1,7 +0,0 @@ --1.917800 1.917800 6.280100 -1.917800 -1.917800 6.280100 -1.917800 1.917800 -6.280100 -3 -0.000000 -0.000000 -0.000000 --0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 diff --git a/test/respack/sr2vo4_hr_ref.dat b/test/respack/sr2vo4_hr_ref.dat deleted file mode 100644 index d48687b2..00000000 --- a/test/respack/sr2vo4_hr_ref.dat +++ /dev/null @@ -1,1137 +0,0 @@ -Converted from RESPACK -3 -125 - 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - 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2 2 1 3 1 0.243125 0.003437 - 2 2 1 1 2 0.243167 0.003453 - 2 2 1 2 2 0.241921 0.003620 - 2 2 1 3 2 0.241775 0.003491 - 2 2 1 1 3 0.243146 0.003446 - 2 2 1 2 3 0.241818 0.003514 - 2 2 1 3 3 0.241840 0.003577 - 2 2 2 1 1 0.244578 0.005671 - 2 2 2 2 1 0.243672 0.005553 - 2 2 2 3 1 0.243551 0.005528 - 2 2 2 1 2 0.243673 0.005558 - 2 2 2 2 2 0.242757 0.005633 - 2 2 2 3 2 0.242585 0.005476 - 2 2 2 1 3 0.243551 0.005523 - 2 2 2 2 3 0.242584 0.005465 - 2 2 2 3 3 0.242498 0.005542 diff --git a/test/sumkdft_opt/CMakeLists.txt b/test/sumkdft_opt/CMakeLists.txt deleted file mode 100644 index 59439337..00000000 --- a/test/sumkdft_opt/CMakeLists.txt +++ /dev/null @@ -1,3 +0,0 @@ -FILE(COPY nis.h5 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(sumkdft_opt) diff --git a/test/sumkdft_opt/sumkdft_opt.py b/test/sumkdft_opt/sumkdft_opt.py deleted file mode 100644 index d82b414f..00000000 --- a/test/sumkdft_opt/sumkdft_opt.py +++ /dev/null @@ -1,56 +0,0 @@ -from __future__ import print_function - -import numpy -import time -from pytriqs.gf.local import * -from dcore.tools import make_block_gf - -from dcore.dft_tools_compat import SumkDFT # original SumkDFT -from dcore.sumkdft_opt import SumkDFT_opt # optimized SumkDFT - - -kwargs = { - 'hdf_file': 'nis.h5', # copied from test/pre_wannier - 'use_dft_blocks' : False, - 'h_field': 0.0, -} - -print("Initialize original SumkDFT") -sk_org = SumkDFT(**kwargs) -print("Initialize optimized SumkDFT") -sk_opt = SumkDFT_opt(**kwargs) -print("Initialization done") - -n_corr_shells=sk_org.n_corr_shells -print("n_corr_shells = {}".format(n_corr_shells)) -gf_struct = sk_org.gf_struct_solver -print("gf_struct = {}".format(gf_struct)) - -# set up Sigma_imp -beta = 10 -n_iw = 100 -Sigma_imp = [make_block_gf(GfImFreq, gf_struct[icrsh], beta, n_iw) for icrsh in range(n_corr_shells)] -numpy.random.seed(0) # fix the seed of random number -for icrsh in range(n_corr_shells): - for sp, sigma in Sigma_imp[icrsh]: - # Sigma is not hermitian but it doesn't matter - sigma.data[:, :, :] = numpy.random.randn(*(sigma.data.shape)) \ - + numpy.random.randn(*(sigma.data.shape)) * 1.0j - -# compute G_loc -print("Compute G_loc") -g_loc = [] -for sk, label in zip([sk_org, sk_opt], ['original ', 'optimized']): - start = time.time() - sk.set_Sigma(Sigma_imp) - # sk.set_dc(dc_imp, dc_energ) - # sk.set_mu(mu) - g_loc.append(sk.extract_G_loc(with_Sigma=True, with_dc=False)) - print("{} : {} sec".format(label, time.time()-start)) -g_org = g_loc[0] -g_opt = g_loc[1] - -# compare -for icrsh in range(n_corr_shells): - for sp in gf_struct[icrsh].keys(): - assert numpy.allclose(g_org[icrsh][sp].data, g_opt[icrsh][sp].data) diff --git a/test/tools/CMakeLists.txt b/test/tools/CMakeLists.txt deleted file mode 100644 index cc93469d..00000000 --- a/test/tools/CMakeLists.txt +++ /dev/null @@ -1 +0,0 @@ -add_python_test(tools) diff --git a/test/typed_parser/CMakeLists.txt b/test/typed_parser/CMakeLists.txt deleted file mode 100644 index 4569065a..00000000 --- a/test/typed_parser/CMakeLists.txt +++ /dev/null @@ -1,3 +0,0 @@ -FILE(COPY parser.in DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - -add_python_test(typed_parser) diff --git a/tests/mpi/README b/tests/mpi/README new file mode 100644 index 00000000..7da20c19 --- /dev/null +++ b/tests/mpi/README @@ -0,0 +1,3 @@ +Test funtions that import mpi4py. +Such tests must be isolated from those in the non-mpi directry, +and must be run in a different pytest process. diff --git a/test/sumkdft_opt/nis.h5 b/tests/mpi/sumkdft_opt/nis.h5 similarity index 100% rename from test/sumkdft_opt/nis.h5 rename to tests/mpi/sumkdft_opt/nis.h5 diff --git a/tests/mpi/sumkdft_opt/sumkdft_opt.py b/tests/mpi/sumkdft_opt/sumkdft_opt.py new file mode 100644 index 00000000..2e9e1428 --- /dev/null +++ b/tests/mpi/sumkdft_opt/sumkdft_opt.py @@ -0,0 +1,59 @@ +import numpy +import time +import os +from triqs.gf import * +from dcore.tools import make_block_gf +from triqs_dft_tools import SumkDFT # original SumkDFT +from dcore.sumkdft_opt import SumkDFT_opt # optimized SumkDFT + +def test_sumkdft_opt(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + kwargs = { + 'hdf_file': 'nis.h5', # copied from test/pre_wannier + 'use_dft_blocks' : False, + 'h_field': 0.0, + } + + print("Initialize original SumkDFT") + sk_org = SumkDFT(**kwargs) + print("Initialize optimized SumkDFT") + sk_opt = SumkDFT_opt(**kwargs) + print("Initialization done") + + n_corr_shells=sk_org.n_corr_shells + print("n_corr_shells = {}".format(n_corr_shells)) + gf_struct = sk_org.gf_struct_solver + print("gf_struct = {}".format(gf_struct)) + + # set up Sigma_imp + beta = 10 + n_iw = 100 + Sigma_imp = [make_block_gf(GfImFreq, gf_struct[icrsh], beta, n_iw) for icrsh in range(n_corr_shells)] + numpy.random.seed(0) # fix the seed of random number + for icrsh in range(n_corr_shells): + for sp, sigma in Sigma_imp[icrsh]: + # Sigma is not hermitian but it doesn't matter + sigma.data[:, :, :] = numpy.random.randn(*(sigma.data.shape)) \ + + numpy.random.randn(*(sigma.data.shape)) * 1.0j + + # compute G_loc + print("Compute G_loc") + g_loc = [] + for sk, label in zip([sk_org, sk_opt], ['original ', 'optimized']): + start = time.time() + sk.set_Sigma(Sigma_imp) + # sk.set_dc(dc_imp, dc_energ) + # sk.set_mu(mu) + g_loc.append(sk.extract_G_loc(with_Sigma=True, with_dc=False)) + print("{} : {} sec".format(label, time.time()-start)) + g_org = g_loc[0] + g_opt = g_loc[1] + + # compare + for icrsh in range(n_corr_shells): + for sp in list(gf_struct[icrsh].keys()): + assert numpy.allclose(g_org[icrsh][sp].data, g_opt[icrsh][sp].data) + + os.chdir(org_dir) \ No newline at end of file diff --git a/tests/non-mpi/README b/tests/non-mpi/README new file mode 100644 index 00000000..f9ecdf94 --- /dev/null +++ b/tests/non-mpi/README @@ -0,0 +1,2 @@ +No test funtions do not import mpi4py. +mpi4py can be imported in a subprocess. diff --git a/tests/non-mpi/alps_cthyb/alps_cthyb.py b/tests/non-mpi/alps_cthyb/alps_cthyb.py new file mode 100644 index 00000000..1708daef --- /dev/null +++ b/tests/non-mpi/alps_cthyb/alps_cthyb.py @@ -0,0 +1,108 @@ +# +# DCore -- Integrated DMFT software for correlated electrons +# Copyright (C) 2017 The University of Tokyo +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# + + +from triqs.gf import * +import triqs.operators.util as op + +from dcore.impurity_solvers.alps_cthyb import * +from dcore.tools import * + +beta = 10.0 +n_iw = 1000 +n_l = 20 + +def test_copy_between_numpy_blockgf(): + block_names = ['up', 'down'] + g1 = GfLegendre(indices=[0, 1], beta=beta, n_points=n_l, name="up") + g1.data[:,:,:] = numpy.random.rand(g1.data.shape[0], g1.data.shape[1], g1.data.shape[2]) + g2 = GfLegendre(indices=[0, 1], beta=beta, n_points=n_l, name="down") + g2.data[:,:,:] = numpy.random.rand(g2.data.shape[0], g2.data.shape[1], g2.data.shape[2]) + G = BlockGf(name_list=('up', 'down'), block_list=(g1, g2), make_copies=False) + + data = to_numpy_array(G, block_names) + + G_reconst = G.copy() + # data is dimension of (l, spin_orb, spin_orb) + assign_from_numpy_array_legendre(G_reconst, data.transpose((1,2,0)), block_names) + + for name, g in G: + numpy.allclose(G[name].data, G_reconst[name].data, 1e-10) + +def test_solver_dry_run(): + # Half band width + D = 2.0 + mu = 1.0 + U = 4.0 + J = 1.0 + + l = 1 + n_orbs = 2 * l +1 + + # Inter-orbital hybridization + off_diag = True + + spin_names = ['ud'] + orb_names = [i for i in range(2*n_orbs)] + + # Block structure of Green's functions + gf_struct = op.set_operator_structure(spin_names, orb_names, off_diag=off_diag) + # Convert to dict + if isinstance(gf_struct, list): + gf_struct = {x[0]: x[1] for x in gf_struct} + + # Local interaction Hamiltonian + U_mat = to_spin_full_U_matrix(op.U_matrix(l=l, U_int=U, J_hund=J, basis='spherical')) + + s = ALPSCTHYBSolver(beta, gf_struct, U_mat, n_iw=n_iw) + + Delta_iw = make_block_gf(GfImFreq, gf_struct, beta, n_iw) + + for name, b in Delta_iw: + b << (D/2.0)**2 * SemiCircular(D) + + # Random local transfer matrix + H0 = [numpy.random.rand(2*n_orbs, 2*n_orbs) for name, b in Delta_iw] + H0 = [h + h.conjugate().transpose() for h in H0] + + G0_iw = make_block_gf(GfImFreq, gf_struct, beta, n_iw) + G0_iw.zero() + for ib, (name, g0) in enumerate(G0_iw): + dim = len(g0.indices) + g0 << inverse(iOmega_n - H0[ib] - Delta_iw[name]) + s.set_G0_iw(G0_iw) + + #rot = compute_diag_basis(G0_iw) + #s.rotate_basis(rot, direction='forward') + + p = { + 'exec_path' : './dummy/hybmat', + 'work_dir' : './', + 'dry_run' : True, + 'random_seed_offset' : 20, + 'timelimit' : 60, + } + s.solve(None, '', p) + + #s.rotate_basis(rot, direction='backward') + + # Check Delta(iwn) + diff = s.get_Delta_iw() - Delta_iw + + for name, b in diff: + assert numpy.all(numpy.abs(b.data) < 1e-10) diff --git a/test/chain_hubbardI/chain_hubbardI.py b/tests/non-mpi/chain_hubbardI/chain_hubbardI.py similarity index 56% rename from test/chain_hubbardI/chain_hubbardI.py rename to tests/non-mpi/chain_hubbardI/chain_hubbardI.py index 5389faa8..89ac7303 100644 --- a/test/chain_hubbardI/chain_hubbardI.py +++ b/tests/non-mpi/chain_hubbardI/chain_hubbardI.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import glob import re @@ -26,21 +26,28 @@ from dcore.dcore import dcore from dcore.dcore_post import dcore_post -seedname = 'test' -dcore_pre('dmft.ini') -dcore('dmft.ini') -dcore_post('dmft.ini') -data_files = glob.glob('./ref/*') +def test_chain_hubbardI(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + seedname = 'test' + dcore_pre('dmft.ini') + dcore('dmft.ini') + dcore_post('dmft.ini') + + data_files = glob.glob('./ref/*') + + for path in data_files: + base_name = os.path.basename(path) + print("base_nam,e ", base_name) + if base_name == seedname + '.h5': + h5diff(base_name, path) + elif base_name == seedname + '.out.h5': + h5diff(base_name, path, "dmft_out/Sigma_iw") + elif not re.search('.dat$', base_name) is None: + numdiff(base_name, path) + else: + raise RuntimeError("Uknown how to check " + base_name) -for path in data_files: - base_name = os.path.basename(path) - print("base_nam,e ", base_name) - if base_name == seedname + '.h5': - h5diff(base_name, path) - elif base_name == seedname + '.out.h5': - h5diff(base_name, path, "dmft_out/Sigma_iw") - elif not re.search('.dat$', base_name) is None: - numdiff(base_name, path) - else: - raise RuntimeError("Uknown how to check " + base_name) + os.chdir(org_dir) \ No newline at end of file diff --git a/test/chain_hubbardI/dmft.ini b/tests/non-mpi/chain_hubbardI/dmft.ini similarity index 100% rename from test/chain_hubbardI/dmft.ini rename to tests/non-mpi/chain_hubbardI/dmft.ini diff --git a/tests/non-mpi/chain_hubbardI/post/test_akw.dat b/tests/non-mpi/chain_hubbardI/post/test_akw.dat new file mode 100644 index 00000000..bf528345 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI/post/test_akw.dat @@ -0,0 +1,81004 @@ +0.000000 -7.000000 0.000986 +0.000000 -6.964912 0.000994 +0.000000 -6.929825 0.001002 +0.000000 -6.894737 0.001010 +0.000000 -6.859649 0.001018 +0.000000 -6.824561 0.001026 +0.000000 -6.789474 0.001034 +0.000000 -6.754386 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0.5500000000000004, \ + "X" 1.0500000000000007 \ + ) +set pm3d map +#set pm3d interpolate 5, 5 +unset key +set ylabel "Energy" +set cblabel "A(k,w)" +splot "test_akw.dat" +pause -1 diff --git a/tests/non-mpi/chain_hubbardI/post/test_dos.dat b/tests/non-mpi/chain_hubbardI/post/test_dos.dat new file mode 100644 index 00000000..6289740c --- /dev/null +++ b/tests/non-mpi/chain_hubbardI/post/test_dos.dat @@ -0,0 +1,409 @@ +# [1] Energy +# [2] Total DOS of spin up +# [3] Total DOS of spin down +# [4] PDOS of shell0,spin up,band0 +# [5] PDOS of shell0,spin up,band1 +# [6] PDOS of shell0,spin up,band2 +# [7] PDOS of shell0,spin down,band0 +# [8] PDOS of shell0,spin down,band1 +# [9] PDOS of shell0,spin down,band2 +-7.000000 0.001718 0.001718 0.000573 0.000573 0.000573 0.000573 0.000573 0.000573 +-6.964912 0.001737 0.001737 0.000579 0.000579 0.000579 0.000579 0.000579 0.000579 +-6.929825 0.001756 0.001756 0.000585 0.000585 0.000585 0.000585 0.000585 0.000585 +-6.894737 0.001776 0.001776 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b/tests/non-mpi/chain_hubbardI/post/test_momdist.dat new file mode 100644 index 00000000..18b392c5 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI/post/test_momdist.dat @@ -0,0 +1,140 @@ +# Momentum distribution +# [Column] Data +# [1] Distance along k-path +# [2] Re(MomDist_{spin=up, 0, 0}) +# [3] Im(MomDist_{spin=up, 0, 0}) +# [4] Re(MomDist_{spin=up, 0, 1}) +# [5] Im(MomDist_{spin=up, 0, 1}) +# [6] Re(MomDist_{spin=up, 0, 2}) +# [7] Im(MomDist_{spin=up, 0, 2}) +# [8] Re(MomDist_{spin=up, 1, 0}) +# [9] Im(MomDist_{spin=up, 1, 0}) +# [10] Re(MomDist_{spin=up, 1, 1}) +# [11] Im(MomDist_{spin=up, 1, 1}) +# [12] Re(MomDist_{spin=up, 1, 2}) +# [13] Im(MomDist_{spin=up, 1, 2}) +# [14] Re(MomDist_{spin=up, 2, 0}) +# [15] Im(MomDist_{spin=up, 2, 0}) +# [16] Re(MomDist_{spin=up, 2, 1}) +# [17] Im(MomDist_{spin=up, 2, 1}) +# [18] Re(MomDist_{spin=up, 2, 2}) +# [19] Im(MomDist_{spin=up, 2, 2}) +# [20] Re(MomDist_{spin=down, 0, 0}) +# [21] Im(MomDist_{spin=down, 0, 0}) +# [22] 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Re(Sigma_{shell=0, spin=up, 0, 1}) +# [5] Im(Sigma_{shell=0, spin=up, 0, 1}) +# [6] Re(Sigma_{shell=0, spin=up, 0, 2}) +# [7] Im(Sigma_{shell=0, spin=up, 0, 2}) +# [8] Re(Sigma_{shell=0, spin=up, 1, 0}) +# [9] Im(Sigma_{shell=0, spin=up, 1, 0}) +# [10] Re(Sigma_{shell=0, spin=up, 1, 1}) +# [11] Im(Sigma_{shell=0, spin=up, 1, 1}) +# [12] Re(Sigma_{shell=0, spin=up, 1, 2}) +# [13] Im(Sigma_{shell=0, spin=up, 1, 2}) +# [14] Re(Sigma_{shell=0, spin=up, 2, 0}) +# [15] Im(Sigma_{shell=0, spin=up, 2, 0}) +# [16] Re(Sigma_{shell=0, spin=up, 2, 1}) +# [17] Im(Sigma_{shell=0, spin=up, 2, 1}) +# [18] Re(Sigma_{shell=0, spin=up, 2, 2}) +# [19] Im(Sigma_{shell=0, spin=up, 2, 2}) +# [20] Re(Sigma_{shell=0, spin=down, 0, 0}) +# [21] Im(Sigma_{shell=0, spin=down, 0, 0}) +# [22] Re(Sigma_{shell=0, spin=down, 0, 1}) +# [23] Im(Sigma_{shell=0, spin=down, 0, 1}) +# [24] Re(Sigma_{shell=0, spin=down, 0, 2}) +# [25] Im(Sigma_{shell=0, spin=down, 0, 2}) +# [26] Re(Sigma_{shell=0, spin=down, 1, 0}) +# [27] 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index 00000000..18b392c5 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI/ref/test_momdist.dat @@ -0,0 +1,140 @@ +# Momentum distribution +# [Column] Data +# [1] Distance along k-path +# [2] Re(MomDist_{spin=up, 0, 0}) +# [3] Im(MomDist_{spin=up, 0, 0}) +# [4] Re(MomDist_{spin=up, 0, 1}) +# [5] Im(MomDist_{spin=up, 0, 1}) +# [6] Re(MomDist_{spin=up, 0, 2}) +# [7] Im(MomDist_{spin=up, 0, 2}) +# [8] Re(MomDist_{spin=up, 1, 0}) +# [9] Im(MomDist_{spin=up, 1, 0}) +# [10] Re(MomDist_{spin=up, 1, 1}) +# [11] Im(MomDist_{spin=up, 1, 1}) +# [12] Re(MomDist_{spin=up, 1, 2}) +# [13] Im(MomDist_{spin=up, 1, 2}) +# [14] Re(MomDist_{spin=up, 2, 0}) +# [15] Im(MomDist_{spin=up, 2, 0}) +# [16] Re(MomDist_{spin=up, 2, 1}) +# [17] Im(MomDist_{spin=up, 2, 1}) +# [18] Re(MomDist_{spin=up, 2, 2}) +# [19] Im(MomDist_{spin=up, 2, 2}) +# [20] Re(MomDist_{spin=down, 0, 0}) +# [21] Im(MomDist_{spin=down, 0, 0}) +# [22] Re(MomDist_{spin=down, 0, 1}) +# [23] Im(MomDist_{spin=down, 0, 1}) +# [24] Re(MomDist_{spin=down, 0, 2}) +# [25] Im(MomDist_{spin=down, 0, 2}) +# [26] Re(MomDist_{spin=down, 1, 0}) +# [27] Im(MomDist_{spin=down, 1, 0}) +# [28] Re(MomDist_{spin=down, 1, 1}) +# [29] Im(MomDist_{spin=down, 1, 1}) +# [30] Re(MomDist_{spin=down, 1, 2}) +# [31] Im(MomDist_{spin=down, 1, 2}) +# [32] Re(MomDist_{spin=down, 2, 0}) +# [33] Im(MomDist_{spin=down, 2, 0}) +# [34] Re(MomDist_{spin=down, 2, 1}) +# [35] Im(MomDist_{spin=down, 2, 1}) +# [36] Re(MomDist_{spin=down, 2, 2}) +# [37] Im(MomDist_{spin=down, 2, 2}) +0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 +0.005000 0.077768 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.077768 -0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 -0.000000 0.704952 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.704952 -0.000000 +0.500000 0.705071 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.705071 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.705071 -0.000000 0.705071 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.705071 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.705071 -0.000000 diff --git a/test/chain_hubbardI/update_data.sh b/tests/non-mpi/chain_hubbardI/update_data.sh similarity index 100% rename from test/chain_hubbardI/update_data.sh rename to tests/non-mpi/chain_hubbardI/update_data.sh diff --git a/tests/non-mpi/chain_hubbardI_so/Sigma_iw_sh.txt b/tests/non-mpi/chain_hubbardI_so/Sigma_iw_sh.txt new file mode 100644 index 00000000..c6775233 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI_so/Sigma_iw_sh.txt @@ -0,0 +1,55 @@ +# Local self energy at imaginary frequency +# [Column] Data +# [1] Frequency +# [2] Re(Sigma_{shell=0, spin=up, 0, 0}) +# [3] Im(Sigma_{shell=0, spin=up, 0, 0}) +# [4] Re(Sigma_{shell=0, spin=up, 0, 1}) +# [5] Im(Sigma_{shell=0, spin=up, 0, 1}) +# [6] Re(Sigma_{shell=0, spin=up, 1, 0}) +# [7] Im(Sigma_{shell=0, spin=up, 1, 0}) +# [8] Re(Sigma_{shell=0, spin=up, 1, 1}) +# [9] Im(Sigma_{shell=0, spin=up, 1, 1}) +# [10] Re(Sigma_{shell=0, spin=down, 0, 0}) +# [11] Im(Sigma_{shell=0, spin=down, 0, 0}) +# [12] Re(Sigma_{shell=0, spin=down, 0, 1}) +# [13] Im(Sigma_{shell=0, spin=down, 0, 1}) +# [14] Re(Sigma_{shell=0, spin=down, 1, 0}) +# [15] Im(Sigma_{shell=0, spin=down, 1, 0}) +# [16] Re(Sigma_{shell=0, spin=down, 1, 1}) +# [17] Im(Sigma_{shell=0, spin=down, 1, 1}) +# [18] Re(Sigma_{shell=1, spin=up, 0, 0}) +# [19] Im(Sigma_{shell=1, spin=up, 0, 0}) +# [20] Re(Sigma_{shell=1, spin=up, 0, 1}) +# [21] Im(Sigma_{shell=1, spin=up, 0, 1}) +# [22] Re(Sigma_{shell=1, spin=up, 1, 0}) +# [23] Im(Sigma_{shell=1, spin=up, 1, 0}) +# [24] Re(Sigma_{shell=1, spin=up, 1, 1}) +# [25] Im(Sigma_{shell=1, spin=up, 1, 1}) +# [26] Re(Sigma_{shell=1, spin=down, 0, 0}) +# [27] Im(Sigma_{shell=1, spin=down, 0, 0}) +# [28] Re(Sigma_{shell=1, spin=down, 0, 1}) +# [29] Im(Sigma_{shell=1, spin=down, 0, 1}) +# [30] Re(Sigma_{shell=1, spin=down, 1, 0}) +# [31] Im(Sigma_{shell=1, spin=down, 1, 0}) +# [32] Re(Sigma_{shell=1, spin=down, 1, 1}) +# [33] Im(Sigma_{shell=1, spin=down, 1, 1}) +-5.969026 1.562855 0.249429 -1.827231 -0.930048 1.146005 1.516537 0.599084 -0.589494 2.383698 -0.979887 0.989259 -1.043274 1.591616 -0.672471 0.097185 -1.441690 -0.504498 -0.120207 -1.822115 -0.497316 0.193193 -0.646291 -1.589487 0.060971 -0.613111 -1.107259 0.405907 1.958312 0.201030 0.493289 -0.131669 0.214845 +-5.340708 0.648363 -0.163063 -0.814059 0.079584 -2.502691 0.310158 1.526274 -1.210275 -0.856662 0.765134 -0.267437 0.595003 0.522206 -0.143389 0.977311 0.626907 0.237900 -0.945049 -1.001915 -1.318750 -0.231350 -1.002276 0.003535 -0.196060 -0.074657 0.747745 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--- a/test/chain_hubbardI_so/chain_hubbardI_so.py +++ b/tests/non-mpi/chain_hubbardI_so/chain_hubbardI_so.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import glob import re @@ -26,21 +26,26 @@ from dcore.dcore import dcore from dcore.dcore_post import dcore_post -seedname = 'test' -dcore_pre('dmft.ini') -dcore('dmft.ini') -dcore_post('dmft.ini') - -data_files = glob.glob('./ref/*') +def test_chain_hubbardI_so(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + seedname = 'test' + dcore_pre('dmft.ini') + dcore('dmft.ini') + dcore_post('dmft.ini') + + data_files = glob.glob('./ref/*') + + for path in data_files: + base_name = os.path.basename(path) + print("base_nam,e ", base_name) + if base_name == seedname + '.h5': + h5diff(base_name, path) + elif base_name == seedname + '.out.h5': + h5diff(base_name, path, "dmft_out/Sigma_iw") + elif not re.search('.dat$', base_name) is None: + numdiff(base_name, path) + else: + raise RuntimeError("Uknown how to check " + base_name) -for path in data_files: - base_name = os.path.basename(path) - print("base_nam,e ", base_name) - if base_name == seedname + '.h5': - h5diff(base_name, path) - elif base_name == seedname + '.out.h5': - h5diff(base_name, path, "dmft_out/Sigma_iw") - elif not re.search('.dat$', base_name) is None: - numdiff(base_name, path) - else: - raise RuntimeError("Uknown how to check " + base_name) + os.chdir(org_dir) \ No newline at end of file diff --git a/test/chain_hubbardI_so/dmft.ini b/tests/non-mpi/chain_hubbardI_so/dmft.ini similarity index 100% rename from test/chain_hubbardI_so/dmft.ini rename to tests/non-mpi/chain_hubbardI_so/dmft.ini diff --git a/tests/non-mpi/chain_hubbardI_so/post/test_akw.dat b/tests/non-mpi/chain_hubbardI_so/post/test_akw.dat new file mode 100644 index 00000000..573507ba --- /dev/null +++ b/tests/non-mpi/chain_hubbardI_so/post/test_akw.dat @@ -0,0 +1,40502 @@ +0.000000 -7.000000 0.001972 +0.000000 -6.964912 0.001987 +0.000000 -6.929825 0.002003 +0.000000 -6.894737 0.002019 +0.000000 -6.859649 0.002036 +0.000000 -6.824561 0.002052 +0.000000 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b/tests/non-mpi/chain_hubbardI_so/post/test_akw.gp @@ -0,0 +1,12 @@ +set size 0.95, 1.0 +set xtics (\ + "G" 0.0, \ + "X" 0.5000000000000003 \ + ) +set pm3d map +#set pm3d interpolate 5, 5 +unset key +set ylabel "Energy" +set cblabel "A(k,w)" +splot "test_akw.dat" +pause -1 diff --git a/tests/non-mpi/chain_hubbardI_so/post/test_dos.dat b/tests/non-mpi/chain_hubbardI_so/post/test_dos.dat new file mode 100644 index 00000000..70c4320a --- /dev/null +++ b/tests/non-mpi/chain_hubbardI_so/post/test_dos.dat @@ -0,0 +1,408 @@ +# [1] Energy +# [2] Total DOS of spin ud +# [3] PDOS of shell0,spin ud,band0 +# [4] PDOS of shell0,spin ud,band1 +# [5] PDOS of shell0,spin ud,band2 +# [6] PDOS of shell0,spin ud,band3 +# [7] PDOS of shell0,spin ud,band4 +# [8] PDOS of shell0,spin ud,band5 +-7.000000 0.003435 0.000573 0.000573 0.000573 0.000573 0.000573 0.000573 +-6.964912 0.003473 0.000579 0.000579 0.000579 0.000579 0.000579 0.000579 +-6.929825 0.003512 0.000585 0.000585 0.000585 0.000585 0.000585 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Re(MomDist_{spin=ud, 0, 5}) +# [13] Im(MomDist_{spin=ud, 0, 5}) +# [14] Re(MomDist_{spin=ud, 1, 0}) +# [15] Im(MomDist_{spin=ud, 1, 0}) +# [16] Re(MomDist_{spin=ud, 1, 1}) +# [17] Im(MomDist_{spin=ud, 1, 1}) +# [18] Re(MomDist_{spin=ud, 1, 2}) +# [19] Im(MomDist_{spin=ud, 1, 2}) +# [20] Re(MomDist_{spin=ud, 1, 3}) +# [21] Im(MomDist_{spin=ud, 1, 3}) +# [22] Re(MomDist_{spin=ud, 1, 4}) +# [23] Im(MomDist_{spin=ud, 1, 4}) +# [24] Re(MomDist_{spin=ud, 1, 5}) +# [25] Im(MomDist_{spin=ud, 1, 5}) +# [26] Re(MomDist_{spin=ud, 2, 0}) +# [27] Im(MomDist_{spin=ud, 2, 0}) +# [28] Re(MomDist_{spin=ud, 2, 1}) +# [29] Im(MomDist_{spin=ud, 2, 1}) +# [30] Re(MomDist_{spin=ud, 2, 2}) +# [31] Im(MomDist_{spin=ud, 2, 2}) +# [32] Re(MomDist_{spin=ud, 2, 3}) +# [33] Im(MomDist_{spin=ud, 2, 3}) +# [34] Re(MomDist_{spin=ud, 2, 4}) +# [35] Im(MomDist_{spin=ud, 2, 4}) +# [36] Re(MomDist_{spin=ud, 2, 5}) +# [37] Im(MomDist_{spin=ud, 2, 5}) +# [38] Re(MomDist_{spin=ud, 3, 0}) +# [39] Im(MomDist_{spin=ud, 3, 0}) +# [40] Re(MomDist_{spin=ud, 3, 1}) +# [41] Im(MomDist_{spin=ud, 3, 1}) +# [42] Re(MomDist_{spin=ud, 3, 2}) +# [43] Im(MomDist_{spin=ud, 3, 2}) +# [44] Re(MomDist_{spin=ud, 3, 3}) +# [45] Im(MomDist_{spin=ud, 3, 3}) +# [46] Re(MomDist_{spin=ud, 3, 4}) +# [47] Im(MomDist_{spin=ud, 3, 4}) +# [48] Re(MomDist_{spin=ud, 3, 5}) +# [49] Im(MomDist_{spin=ud, 3, 5}) +# [50] Re(MomDist_{spin=ud, 4, 0}) +# [51] Im(MomDist_{spin=ud, 4, 0}) +# [52] Re(MomDist_{spin=ud, 4, 1}) +# [53] Im(MomDist_{spin=ud, 4, 1}) +# [54] Re(MomDist_{spin=ud, 4, 2}) +# [55] Im(MomDist_{spin=ud, 4, 2}) +# [56] Re(MomDist_{spin=ud, 4, 3}) +# [57] Im(MomDist_{spin=ud, 4, 3}) +# [58] Re(MomDist_{spin=ud, 4, 4}) +# [59] Im(MomDist_{spin=ud, 4, 4}) +# [60] Re(MomDist_{spin=ud, 4, 5}) +# [61] Im(MomDist_{spin=ud, 4, 5}) +# [62] Re(MomDist_{spin=ud, 5, 0}) +# [63] Im(MomDist_{spin=ud, 5, 0}) +# [64] Re(MomDist_{spin=ud, 5, 1}) +# [65] Im(MomDist_{spin=ud, 5, 1}) +# [66] Re(MomDist_{spin=ud, 5, 2}) +# [67] Im(MomDist_{spin=ud, 5, 2}) +# [68] Re(MomDist_{spin=ud, 5, 3}) +# [69] Im(MomDist_{spin=ud, 5, 3}) +# [70] Re(MomDist_{spin=ud, 5, 4}) +# [71] Im(MomDist_{spin=ud, 5, 4}) +# [72] Re(MomDist_{spin=ud, 5, 5}) +# [73] Im(MomDist_{spin=ud, 5, 5}) +0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.077733 -0.000000 +0.005000 0.077768 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 -0.000000 0.000000 -0.000000 0.705071 -0.000000 diff --git a/tests/non-mpi/chain_hubbardI_so/post/test_sigmaw.dat b/tests/non-mpi/chain_hubbardI_so/post/test_sigmaw.dat new file mode 100644 index 00000000..8a8def50 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI_so/post/test_sigmaw.dat @@ -0,0 +1,475 @@ +# Local self energy at real frequency +# [Column] Data +# [1] Frequency +# [2] Re(Sigma_{shell=0, spin=ud, 0, 0}) +# [3] Im(Sigma_{shell=0, spin=ud, 0, 0}) +# [4] Re(Sigma_{shell=0, spin=ud, 0, 1}) +# [5] Im(Sigma_{shell=0, spin=ud, 0, 1}) +# [6] Re(Sigma_{shell=0, spin=ud, 0, 2}) +# [7] Im(Sigma_{shell=0, spin=ud, 0, 2}) +# [8] Re(Sigma_{shell=0, spin=ud, 0, 3}) +# [9] Im(Sigma_{shell=0, spin=ud, 0, 3}) +# [10] Re(Sigma_{shell=0, spin=ud, 0, 4}) +# [11] Im(Sigma_{shell=0, spin=ud, 0, 4}) +# [12] Re(Sigma_{shell=0, spin=ud, 0, 5}) +# [13] Im(Sigma_{shell=0, spin=ud, 0, 5}) +# [14] Re(Sigma_{shell=0, spin=ud, 1, 0}) +# [15] Im(Sigma_{shell=0, spin=ud, 1, 0}) +# [16] Re(Sigma_{shell=0, spin=ud, 1, 1}) +# [17] Im(Sigma_{shell=0, spin=ud, 1, 1}) +# [18] Re(Sigma_{shell=0, spin=ud, 1, 2}) +# [19] Im(Sigma_{shell=0, spin=ud, 1, 2}) +# [20] Re(Sigma_{shell=0, spin=ud, 1, 3}) +# [21] Im(Sigma_{shell=0, spin=ud, 1, 3}) +# [22] Re(Sigma_{shell=0, spin=ud, 1, 4}) +# [23] Im(Sigma_{shell=0, spin=ud, 1, 4}) +# [24] Re(Sigma_{shell=0, spin=ud, 1, 5}) +# [25] Im(Sigma_{shell=0, spin=ud, 1, 5}) +# [26] Re(Sigma_{shell=0, spin=ud, 2, 0}) +# [27] Im(Sigma_{shell=0, spin=ud, 2, 0}) +# [28] Re(Sigma_{shell=0, spin=ud, 2, 1}) +# [29] Im(Sigma_{shell=0, spin=ud, 2, 1}) +# [30] Re(Sigma_{shell=0, spin=ud, 2, 2}) +# [31] Im(Sigma_{shell=0, spin=ud, 2, 2}) +# [32] Re(Sigma_{shell=0, spin=ud, 2, 3}) +# [33] Im(Sigma_{shell=0, spin=ud, 2, 3}) +# [34] Re(Sigma_{shell=0, spin=ud, 2, 4}) +# [35] Im(Sigma_{shell=0, spin=ud, 2, 4}) +# [36] Re(Sigma_{shell=0, spin=ud, 2, 5}) +# [37] Im(Sigma_{shell=0, spin=ud, 2, 5}) +# [38] Re(Sigma_{shell=0, spin=ud, 3, 0}) +# [39] Im(Sigma_{shell=0, spin=ud, 3, 0}) +# [40] Re(Sigma_{shell=0, spin=ud, 3, 1}) +# [41] Im(Sigma_{shell=0, spin=ud, 3, 1}) +# [42] Re(Sigma_{shell=0, spin=ud, 3, 2}) +# [43] Im(Sigma_{shell=0, spin=ud, 3, 2}) +# [44] Re(Sigma_{shell=0, spin=ud, 3, 3}) +# [45] Im(Sigma_{shell=0, spin=ud, 3, 3}) +# [46] Re(Sigma_{shell=0, spin=ud, 3, 4}) +# [47] Im(Sigma_{shell=0, spin=ud, 3, 4}) +# [48] Re(Sigma_{shell=0, spin=ud, 3, 5}) +# [49] Im(Sigma_{shell=0, spin=ud, 3, 5}) +# [50] Re(Sigma_{shell=0, spin=ud, 4, 0}) +# [51] Im(Sigma_{shell=0, spin=ud, 4, 0}) +# [52] Re(Sigma_{shell=0, spin=ud, 4, 1}) +# [53] Im(Sigma_{shell=0, spin=ud, 4, 1}) +# [54] Re(Sigma_{shell=0, spin=ud, 4, 2}) +# [55] Im(Sigma_{shell=0, spin=ud, 4, 2}) +# [56] Re(Sigma_{shell=0, spin=ud, 4, 3}) +# [57] Im(Sigma_{shell=0, spin=ud, 4, 3}) +# [58] Re(Sigma_{shell=0, spin=ud, 4, 4}) +# [59] Im(Sigma_{shell=0, spin=ud, 4, 4}) +# [60] Re(Sigma_{shell=0, spin=ud, 4, 5}) +# [61] Im(Sigma_{shell=0, spin=ud, 4, 5}) +# [62] Re(Sigma_{shell=0, spin=ud, 5, 0}) +# [63] Im(Sigma_{shell=0, spin=ud, 5, 0}) +# [64] Re(Sigma_{shell=0, spin=ud, 5, 1}) +# [65] Im(Sigma_{shell=0, spin=ud, 5, 1}) +# [66] Re(Sigma_{shell=0, spin=ud, 5, 2}) +# [67] Im(Sigma_{shell=0, spin=ud, 5, 2}) +# [68] Re(Sigma_{shell=0, spin=ud, 5, 3}) +# [69] Im(Sigma_{shell=0, spin=ud, 5, 3}) +# [70] Re(Sigma_{shell=0, spin=ud, 5, 4}) +# [71] Im(Sigma_{shell=0, spin=ud, 5, 4}) +# [72] Re(Sigma_{shell=0, spin=ud, 5, 5}) +# [73] Im(Sigma_{shell=0, spin=ud, 5, 5}) +-7.000000 3.279608 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.279608 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.279608 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.279608 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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a/tests/non-mpi/chain_hubbardI_so/ref/test_momdist.dat b/tests/non-mpi/chain_hubbardI_so/ref/test_momdist.dat new file mode 100644 index 00000000..8eec0616 --- /dev/null +++ b/tests/non-mpi/chain_hubbardI_so/ref/test_momdist.dat @@ -0,0 +1,176 @@ +# Momentum distribution +# [Column] Data +# [1] Distance along k-path +# [2] Re(MomDist_{spin=ud, 0, 0}) +# [3] Im(MomDist_{spin=ud, 0, 0}) +# [4] Re(MomDist_{spin=ud, 0, 1}) +# [5] Im(MomDist_{spin=ud, 0, 1}) +# [6] Re(MomDist_{spin=ud, 0, 2}) +# [7] Im(MomDist_{spin=ud, 0, 2}) +# [8] Re(MomDist_{spin=ud, 0, 3}) +# [9] Im(MomDist_{spin=ud, 0, 3}) +# [10] Re(MomDist_{spin=ud, 0, 4}) +# [11] Im(MomDist_{spin=ud, 0, 4}) +# [12] Re(MomDist_{spin=ud, 0, 5}) +# [13] Im(MomDist_{spin=ud, 0, 5}) +# [14] Re(MomDist_{spin=ud, 1, 0}) +# [15] Im(MomDist_{spin=ud, 1, 0}) +# [16] Re(MomDist_{spin=ud, 1, 1}) +# [17] Im(MomDist_{spin=ud, 1, 1}) +# [18] Re(MomDist_{spin=ud, 1, 2}) +# [19] Im(MomDist_{spin=ud, 1, 2}) +# [20] Re(MomDist_{spin=ud, 1, 3}) +# [21] Im(MomDist_{spin=ud, 1, 3}) +# [22] Re(MomDist_{spin=ud, 1, 4}) +# [23] Im(MomDist_{spin=ud, 1, 4}) +# [24] Re(MomDist_{spin=ud, 1, 5}) +# [25] Im(MomDist_{spin=ud, 1, 5}) +# [26] Re(MomDist_{spin=ud, 2, 0}) +# [27] Im(MomDist_{spin=ud, 2, 0}) +# [28] Re(MomDist_{spin=ud, 2, 1}) +# [29] Im(MomDist_{spin=ud, 2, 1}) +# [30] Re(MomDist_{spin=ud, 2, 2}) +# [31] Im(MomDist_{spin=ud, 2, 2}) +# [32] Re(MomDist_{spin=ud, 2, 3}) +# [33] Im(MomDist_{spin=ud, 2, 3}) +# [34] Re(MomDist_{spin=ud, 2, 4}) +# [35] Im(MomDist_{spin=ud, 2, 4}) +# [36] Re(MomDist_{spin=ud, 2, 5}) +# [37] Im(MomDist_{spin=ud, 2, 5}) +# [38] Re(MomDist_{spin=ud, 3, 0}) +# [39] Im(MomDist_{spin=ud, 3, 0}) +# [40] Re(MomDist_{spin=ud, 3, 1}) +# [41] Im(MomDist_{spin=ud, 3, 1}) +# [42] Re(MomDist_{spin=ud, 3, 2}) +# [43] Im(MomDist_{spin=ud, 3, 2}) +# [44] Re(MomDist_{spin=ud, 3, 3}) +# [45] Im(MomDist_{spin=ud, 3, 3}) +# [46] Re(MomDist_{spin=ud, 3, 4}) +# [47] Im(MomDist_{spin=ud, 3, 4}) +# [48] Re(MomDist_{spin=ud, 3, 5}) +# [49] Im(MomDist_{spin=ud, 3, 5}) +# [50] Re(MomDist_{spin=ud, 4, 0}) +# [51] Im(MomDist_{spin=ud, 4, 0}) +# [52] Re(MomDist_{spin=ud, 4, 1}) +# [53] Im(MomDist_{spin=ud, 4, 1}) +# [54] Re(MomDist_{spin=ud, 4, 2}) +# [55] Im(MomDist_{spin=ud, 4, 2}) +# [56] Re(MomDist_{spin=ud, 4, 3}) +# [57] Im(MomDist_{spin=ud, 4, 3}) +# [58] Re(MomDist_{spin=ud, 4, 4}) +# [59] Im(MomDist_{spin=ud, 4, 4}) +# [60] Re(MomDist_{spin=ud, 4, 5}) +# [61] Im(MomDist_{spin=ud, 4, 5}) +# [62] Re(MomDist_{spin=ud, 5, 0}) +# [63] Im(MomDist_{spin=ud, 5, 0}) +# [64] Re(MomDist_{spin=ud, 5, 1}) +# [65] Im(MomDist_{spin=ud, 5, 1}) +# [66] Re(MomDist_{spin=ud, 5, 2}) +# [67] Im(MomDist_{spin=ud, 5, 2}) +# [68] Re(MomDist_{spin=ud, 5, 3}) +# [69] Im(MomDist_{spin=ud, 5, 3}) +# [70] Re(MomDist_{spin=ud, 5, 4}) +# [71] Im(MomDist_{spin=ud, 5, 4}) +# [72] Re(MomDist_{spin=ud, 5, 5}) +# [73] Im(MomDist_{spin=ud, 5, 5}) +0.000000 0.077733 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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a/test/chain_hubbardI_so/update_data.sh b/tests/non-mpi/chain_hubbardI_so/update_data.sh similarity index 100% rename from test/chain_hubbardI_so/update_data.sh rename to tests/non-mpi/chain_hubbardI_so/update_data.sh diff --git a/test/openmx/SrVO3.HWR b/tests/non-mpi/openmx/SrVO3.HWR similarity index 100% rename from test/openmx/SrVO3.HWR rename to tests/non-mpi/openmx/SrVO3.HWR diff --git a/test/openmx/SrVO3_Wan.BANDDAT1 b/tests/non-mpi/openmx/SrVO3_Wan.BANDDAT1 similarity index 100% rename from test/openmx/SrVO3_Wan.BANDDAT1 rename to tests/non-mpi/openmx/SrVO3_Wan.BANDDAT1 diff --git a/test/openmx/openmx.py b/tests/non-mpi/openmx/openmx.py similarity index 71% rename from test/openmx/openmx.py rename to tests/non-mpi/openmx/openmx.py index 04f03bd6..19eaeee5 100644 --- a/test/openmx/openmx.py +++ b/tests/non-mpi/openmx/openmx.py @@ -15,11 +15,18 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from dcore.numdiff import numdiff -from openmx2dcore import openmx2dcore -# -openmx2dcore("SrVO3", "srvo3") +from dcore.openmx2dcore import openmx2dcore + +import os + +def test_openmx2dcore(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + openmx2dcore("SrVO3", "srvo3") + numdiff("srvo3_hr.dat", "srvo3_hr_ref.dat") + numdiff("srvo3_band.dat", "srvo3_band_ref.dat") -numdiff("srvo3_hr.dat", "srvo3_hr_ref.dat") -numdiff("srvo3_band.dat", "srvo3_band_ref.dat") + os.chdir(org_dir) \ No newline at end of file diff --git a/test/openmx/srvo3_band_ref.dat b/tests/non-mpi/openmx/srvo3_band_ref.dat similarity index 100% rename from test/openmx/srvo3_band_ref.dat rename to tests/non-mpi/openmx/srvo3_band_ref.dat diff --git a/test/openmx/srvo3_hr_ref.dat b/tests/non-mpi/openmx/srvo3_hr_ref.dat similarity index 100% rename from test/openmx/srvo3_hr_ref.dat rename to tests/non-mpi/openmx/srvo3_hr_ref.dat diff --git a/test/pre_external/external.h5.in b/tests/non-mpi/pre_external/external.h5.in similarity index 100% rename from test/pre_external/external.h5.in rename to tests/non-mpi/pre_external/external.h5.in diff --git a/test/pre_external/external_ref.h5 b/tests/non-mpi/pre_external/external_ref.h5 similarity index 100% rename from test/pre_external/external_ref.h5 rename to tests/non-mpi/pre_external/external_ref.h5 diff --git a/test/pre_preset/pre_preset.py b/tests/non-mpi/pre_external/pre_external.py similarity index 66% rename from test/pre_preset/pre_preset.py rename to tests/non-mpi/pre_external/pre_external.py index 183ac57a..7ba8b3c2 100644 --- a/test/pre_preset/pre_preset.py +++ b/tests/non-mpi/pre_external/pre_external.py @@ -15,25 +15,31 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from dcore.dcore_pre import dcore_pre -from pytriqs.utility.h5diff import h5diff +from triqs.utility.h5diff import h5diff +import shutil, os + # # Execute dcore_pre.py to generate test.h5 # Then Check the Diff of test.h5 and the reference output (stan_ref.h5)) # -for lattice in ['bethe', 'chain', 'square', 'cubic']: - input_fname = 'stan_'+lattice+'.in' - seedname = 'stan_test_' + lattice - seedname_ref = 'stan_ref_' + lattice - with open(input_fname, 'w') as f: +def test_pre_external(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + input_ini = "external.in" + shutil.copy("external.h5.in", "external.h5") + + with open(input_ini, 'w') as f: print("[model]", file=f) - print("t = 1.0", file=f) + print("lattice = external", file=f) + print("seedname = external", file=f) print("kanamori = [(4.0,0.0,0.0)]", file=f) - print("lattice = ", lattice, file=f) - print("seedname = " + seedname, file=f) - - dcore_pre(input_fname) + + dcore_pre(input_ini) + + h5diff("external.h5", "external_ref.h5") - h5diff(seedname+".h5", seedname_ref+".h5") + os.chdir(org_dir) \ No newline at end of file diff --git a/test/pre_wannier/pre_wannier.py b/tests/non-mpi/pre_preset/pre_preset.py similarity index 55% rename from test/pre_wannier/pre_wannier.py rename to tests/non-mpi/pre_preset/pre_preset.py index 3db2a218..358eafad 100644 --- a/test/pre_wannier/pre_wannier.py +++ b/tests/non-mpi/pre_preset/pre_preset.py @@ -15,27 +15,33 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from pytriqs.utility.h5diff import h5diff + from dcore.dcore_pre import dcore_pre +from triqs.utility.h5diff import h5diff +import os # # Execute dcore_pre.py to generate test.h5 # Then Check the Diff of test.h5 and the reference output (stan_ref.h5)) # -with open("nis.ini", 'w') as f: - print("[model]", file=f) - print("lattice = wannier90", file=f) - print("seedname = nis", file=f) - print("nelec = 24.0", file=f) - print("ncor = 2", file=f) - print("norb = [5, 5]", file=f) - print("interaction = slater_uj", file=f) - print("slater_uj = [(2, 1.0, 0.0), (2, 1.0, 0.0)]", file=f) - print("nk0 = 4", file=f) - print("nk1 = 4", file=f) - print("nk2 = 3", file=f) - print("", file=f) -dcore_pre("nis.ini") +def test_prepreset(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + for lattice in ['bethe', 'chain', 'square', 'cubic']: + input_fname = 'stan_'+lattice+'.in' + seedname = 'stan_test_' + lattice + seedname_ref = 'stan_ref_' + lattice + + with open(input_fname, 'w') as f: + print("[model]", file=f) + print("t = 1.0", file=f) + print("kanamori = [(4.0,0.0,0.0)]", file=f) + print("lattice = ", lattice, file=f) + print("seedname = " + seedname, file=f) + + dcore_pre(input_fname) + + h5diff(seedname+".h5", seedname_ref+".h5") -h5diff("nis.h5", "nis_ref.h5") + os.chdir(org_dir) \ No newline at end of file diff --git a/test/pre_preset/stan_ref_bethe.h5 b/tests/non-mpi/pre_preset/stan_ref_bethe.h5 similarity index 100% rename from test/pre_preset/stan_ref_bethe.h5 rename to tests/non-mpi/pre_preset/stan_ref_bethe.h5 diff --git a/test/pre_preset/stan_ref_chain.h5 b/tests/non-mpi/pre_preset/stan_ref_chain.h5 similarity index 100% rename from test/pre_preset/stan_ref_chain.h5 rename to tests/non-mpi/pre_preset/stan_ref_chain.h5 diff --git a/test/pre_preset/stan_ref_cubic.h5 b/tests/non-mpi/pre_preset/stan_ref_cubic.h5 similarity index 100% rename from test/pre_preset/stan_ref_cubic.h5 rename to tests/non-mpi/pre_preset/stan_ref_cubic.h5 diff --git a/test/pre_preset/stan_ref_square.h5 b/tests/non-mpi/pre_preset/stan_ref_square.h5 similarity index 100% rename from test/pre_preset/stan_ref_square.h5 rename to tests/non-mpi/pre_preset/stan_ref_square.h5 diff --git a/test/pre_respack/dmft.ini b/tests/non-mpi/pre_respack/dmft.ini similarity index 100% rename from test/pre_respack/dmft.ini rename to tests/non-mpi/pre_respack/dmft.ini diff --git a/test/pre_respack/pre_respack.py b/tests/non-mpi/pre_respack/pre_respack.py similarity index 77% rename from test/pre_respack/pre_respack.py rename to tests/non-mpi/pre_respack/pre_respack.py index 922b33ad..cd8c1498 100644 --- a/test/pre_respack/pre_respack.py +++ b/tests/non-mpi/pre_respack/pre_respack.py @@ -15,11 +15,16 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from pytriqs.utility.h5diff import h5diff + +from triqs.utility.h5diff import h5diff from dcore.dcore_pre import dcore_pre -# +import os + +def test_pre_respack(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) -dcore_pre("dmft.ini") + dcore_pre("dmft.ini") + h5diff("test.h5", "test_ref.h5") -h5diff("test.h5", "test_ref.h5") + os.chdir(org_dir) \ No newline at end of file diff --git a/test/pre_respack/test_hr.dat b/tests/non-mpi/pre_respack/test_hr.dat similarity index 100% rename from test/pre_respack/test_hr.dat rename to tests/non-mpi/pre_respack/test_hr.dat diff --git a/test/pre_respack/test_jr.dat b/tests/non-mpi/pre_respack/test_jr.dat similarity index 100% rename from test/pre_respack/test_jr.dat rename to tests/non-mpi/pre_respack/test_jr.dat diff --git a/test/pre_respack/test_ref.h5 b/tests/non-mpi/pre_respack/test_ref.h5 similarity index 100% rename from test/pre_respack/test_ref.h5 rename to tests/non-mpi/pre_respack/test_ref.h5 diff --git a/test/pre_respack/test_ur.dat b/tests/non-mpi/pre_respack/test_ur.dat similarity index 100% rename from test/pre_respack/test_ur.dat rename to tests/non-mpi/pre_respack/test_ur.dat diff --git a/test/pre_wannier/nis_hr.dat b/tests/non-mpi/pre_wannier/nis_hr.dat similarity index 100% rename from test/pre_wannier/nis_hr.dat rename to tests/non-mpi/pre_wannier/nis_hr.dat diff --git a/test/pre_wannier/nis_ref.h5 b/tests/non-mpi/pre_wannier/nis_ref.h5 similarity index 100% rename from test/pre_wannier/nis_ref.h5 rename to tests/non-mpi/pre_wannier/nis_ref.h5 diff --git a/test/pre_wannier_so/pre_wannier_so.py b/tests/non-mpi/pre_wannier/pre_wannier.py similarity index 54% rename from test/pre_wannier_so/pre_wannier_so.py rename to tests/non-mpi/pre_wannier/pre_wannier.py index 7576286c..83cf7214 100644 --- a/test/pre_wannier_so/pre_wannier_so.py +++ b/tests/non-mpi/pre_wannier/pre_wannier.py @@ -15,26 +15,35 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from pytriqs.utility.h5diff import h5diff + +from triqs.utility.h5diff import h5diff from dcore.dcore_pre import dcore_pre +import os + # # Execute dcore_pre.py to generate test.h5 # Then Check the Diff of test.h5 and the reference output (stan_ref.h5)) # -with open("dmft.ini", 'w') as f: - print("[model]", file=f) - print("lattice = wannier90", file=f) - print("seedname = chain", file=f) - print("nelec = 5.0", file=f) - print("ncor = 2", file=f) - print("norb = 3, 4", file=f) - print("kanamori = [(3.0, 2.0, 0.5), (5.0, 3.0, 1.0)]", file=f) - print("spin_orbit = True", file=f) - print("nk0 = 40", file=f) - print("nk1 = 1", file=f) - print("nk2 = 1", file=f) +def test_pre_wannier(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) -dcore_pre("dmft.ini") + with open("nis.ini", 'w') as f: + print("[model]", file=f) + print("lattice = wannier90", file=f) + print("seedname = nis", file=f) + print("nelec = 24.0", file=f) + print("ncor = 2", file=f) + print("norb = [5, 5]", file=f) + print("interaction = slater_uj", file=f) + print("slater_uj = [(2, 1.0, 0.0), (2, 1.0, 0.0)]", file=f) + print("nk0 = 4", file=f) + print("nk1 = 4", file=f) + print("nk2 = 3", file=f) + print("", file=f) + + dcore_pre("nis.ini") + + h5diff("nis.h5", "nis_ref.h5") -h5diff("chain.h5", "chain_ref.h5") + os.chdir(org_dir) \ No newline at end of file diff --git a/tests/non-mpi/pre_wannier_so/Sigma_iw_sh.txt b/tests/non-mpi/pre_wannier_so/Sigma_iw_sh.txt new file mode 100644 index 00000000..c6775233 --- /dev/null +++ b/tests/non-mpi/pre_wannier_so/Sigma_iw_sh.txt @@ -0,0 +1,55 @@ +# Local self energy at imaginary frequency +# [Column] Data +# [1] Frequency +# [2] Re(Sigma_{shell=0, spin=up, 0, 0}) +# [3] Im(Sigma_{shell=0, spin=up, 0, 0}) +# [4] Re(Sigma_{shell=0, spin=up, 0, 1}) +# [5] Im(Sigma_{shell=0, spin=up, 0, 1}) +# [6] Re(Sigma_{shell=0, spin=up, 1, 0}) +# [7] Im(Sigma_{shell=0, spin=up, 1, 0}) +# [8] Re(Sigma_{shell=0, spin=up, 1, 1}) +# [9] Im(Sigma_{shell=0, spin=up, 1, 1}) +# [10] Re(Sigma_{shell=0, spin=down, 0, 0}) +# [11] Im(Sigma_{shell=0, spin=down, 0, 0}) +# [12] Re(Sigma_{shell=0, spin=down, 0, 1}) +# [13] Im(Sigma_{shell=0, spin=down, 0, 1}) +# [14] Re(Sigma_{shell=0, spin=down, 1, 0}) +# [15] Im(Sigma_{shell=0, spin=down, 1, 0}) +# [16] Re(Sigma_{shell=0, spin=down, 1, 1}) +# [17] Im(Sigma_{shell=0, spin=down, 1, 1}) +# [18] Re(Sigma_{shell=1, spin=up, 0, 0}) +# [19] Im(Sigma_{shell=1, spin=up, 0, 0}) +# [20] Re(Sigma_{shell=1, spin=up, 0, 1}) +# [21] Im(Sigma_{shell=1, spin=up, 0, 1}) +# [22] Re(Sigma_{shell=1, spin=up, 1, 0}) +# [23] Im(Sigma_{shell=1, spin=up, 1, 0}) +# [24] Re(Sigma_{shell=1, spin=up, 1, 1}) +# [25] Im(Sigma_{shell=1, spin=up, 1, 1}) +# [26] Re(Sigma_{shell=1, spin=down, 0, 0}) +# [27] Im(Sigma_{shell=1, spin=down, 0, 0}) +# [28] Re(Sigma_{shell=1, spin=down, 0, 1}) +# [29] Im(Sigma_{shell=1, spin=down, 0, 1}) +# [30] Re(Sigma_{shell=1, spin=down, 1, 0}) +# [31] Im(Sigma_{shell=1, spin=down, 1, 0}) +# [32] Re(Sigma_{shell=1, spin=down, 1, 1}) +# [33] Im(Sigma_{shell=1, spin=down, 1, 1}) +-5.969026 1.562855 0.249429 -1.827231 -0.930048 1.146005 1.516537 0.599084 -0.589494 2.383698 -0.979887 0.989259 -1.043274 1.591616 -0.672471 0.097185 -1.441690 -0.504498 -0.120207 -1.822115 -0.497316 0.193193 -0.646291 -1.589487 0.060971 -0.613111 -1.107259 0.405907 1.958312 0.201030 0.493289 -0.131669 0.214845 +-5.340708 0.648363 -0.163063 -0.814059 0.079584 -2.502691 0.310158 1.526274 -1.210275 -0.856662 0.765134 -0.267437 0.595003 0.522206 -0.143389 0.977311 0.626907 0.237900 -0.945049 -1.001915 -1.318750 -0.231350 -1.002276 0.003535 -0.196060 -0.074657 0.747745 2.341258 1.573558 -0.181124 -0.014648 -0.750418 -0.761774 +-4.712389 -0.532572 2.586058 0.164222 -0.908500 0.318470 -0.983813 0.911575 -0.403273 -0.315042 0.804434 0.875690 1.074938 -0.467623 2.038521 0.201602 -0.133489 0.074053 0.732417 -2.686972 -0.482907 1.577641 0.475353 -0.582328 -1.451937 -0.390338 0.599902 -0.224383 0.777976 0.920111 0.577292 0.487725 0.283529 +-4.084070 0.905882 0.437657 1.224209 -1.126623 -0.791489 1.249808 -0.571255 0.504289 -0.716761 -1.828415 -1.488565 2.097126 1.257421 0.544435 -0.655338 -0.738365 1.491077 0.831833 -0.943086 1.375491 -0.049944 -1.118358 -0.227255 1.563790 -1.458058 -1.225107 0.811689 0.083424 -0.569749 0.745737 -0.401565 0.587602 +-3.455752 -0.233075 0.226099 0.753474 0.691313 -1.328978 -1.552407 0.224570 1.006591 -0.662322 -1.523639 -1.735632 -0.546492 0.253864 -1.543419 1.085159 0.309588 -0.093660 0.351923 -0.189898 -0.484150 0.583760 0.379435 -1.151111 0.597572 -0.485407 1.070948 -0.636483 0.515367 0.903459 0.786835 0.637984 0.977456 +-2.827433 1.465137 1.228504 -0.662234 -0.305967 -1.448623 0.639975 0.437034 0.124001 0.562736 -1.119989 1.107592 2.275062 -0.718685 -0.466944 -1.443904 -1.839830 0.323237 0.676472 -2.086289 0.519992 -0.045090 -0.043890 0.143005 2.046325 1.577176 0.169071 0.585050 0.448444 -0.622070 -1.328280 0.498362 -1.517931 +-2.199115 -0.464335 -0.529865 0.581552 0.740987 -2.018097 0.677775 0.680079 1.453370 -0.857933 -0.154674 0.533997 0.063482 -1.007279 -0.472752 0.690077 1.804491 -0.378204 -0.516508 1.229525 0.099803 1.599045 -0.983065 0.407731 -0.639401 0.471181 0.477372 1.117927 -0.276446 -0.208919 1.560278 0.554085 0.387766 +-1.570796 1.902592 0.762565 0.415937 0.159574 0.380825 -0.131979 -0.355832 0.864348 -0.886386 1.337670 -2.253201 1.137703 -2.511103 -0.319877 -0.409504 1.794864 1.060347 1.126291 0.106618 -0.810319 0.976347 1.015391 0.517452 -0.620567 1.224890 -0.311163 -0.597746 0.933612 -0.536125 0.926800 -0.036254 1.297060 +-0.942478 0.261487 1.083154 1.417921 0.084629 0.371885 2.118590 0.949223 0.422273 0.248235 -0.227703 -1.283024 -0.336995 -0.812771 -0.513083 -0.084341 1.298838 -1.015405 0.366222 0.163339 1.192578 0.915868 0.817211 -0.446214 -1.079445 0.817348 0.449257 0.179747 -0.542061 0.641127 2.123415 0.596313 0.451380 +-0.314159 0.151613 -0.573026 0.313600 0.829939 0.075363 -0.380477 -0.892469 1.104553 0.111170 -0.773115 -1.086438 -1.060427 -1.502887 -0.225311 -0.878787 0.107471 2.776282 1.862837 -1.752802 0.046398 -0.847353 -1.195992 1.381636 -0.002301 -3.627073 -0.716036 0.313524 -0.341713 1.777035 -0.390702 -0.570801 -0.047437 +0.314159 -1.542916 -0.507345 0.296521 0.141842 -0.571713 1.258637 -0.041396 0.824096 -1.593602 -1.820583 -0.187183 0.736835 -1.039966 0.703263 0.014754 0.989372 -1.477681 -0.366589 -0.066165 0.661350 -0.509538 -0.100107 0.132127 -0.981471 1.295666 1.138076 2.363160 0.457843 0.647077 -0.216120 -0.127673 1.183220 +0.942478 -0.946414 -0.092558 -1.263853 1.727305 -1.499942 -0.390026 0.414004 -0.079825 0.764481 0.648383 0.978280 1.474220 0.000345 0.088476 -0.270991 0.497865 0.302274 0.303435 1.076451 -0.723170 -0.841083 0.726391 -3.081740 0.884903 -0.433430 -0.527846 1.750428 -0.782638 -0.731397 -0.990152 1.332146 -0.206967 +1.570796 -1.362169 0.880830 -0.109472 1.258657 0.178772 0.977318 -0.321956 0.999858 -0.195163 1.068232 0.322169 0.697014 0.371328 0.874069 -0.491147 -0.983815 -0.030031 -0.059153 -0.076416 -0.776627 -0.210928 -1.251875 0.139045 -0.694179 -1.116804 0.786443 0.064460 0.363210 0.609892 -0.368245 -0.887054 -0.401875 +2.199115 -1.416744 -0.248829 0.587397 0.270292 1.124731 1.433387 -1.418573 0.563966 0.732975 0.224893 0.092537 -0.555986 0.230444 0.422755 -0.966813 1.199296 0.426435 0.546187 0.072873 -1.412779 0.273721 -1.136369 -0.462020 0.413796 -1.122759 1.066115 -0.102443 1.039944 1.098010 1.489106 -0.119795 -1.692976 +2.827433 -0.682431 -1.027419 0.378746 1.891559 -0.255844 -0.901217 1.173532 -0.374877 0.484639 2.364338 -1.109318 0.888208 -1.323389 -0.591344 -0.024577 -0.738041 -0.049171 -0.215766 -0.335686 -0.139393 0.431937 2.933563 -0.253073 -1.369866 -0.772506 -1.086252 -0.285672 -1.620384 -1.492310 0.146808 0.284984 -0.360490 +3.455752 1.050662 1.996190 0.337361 0.348866 -1.791476 0.241421 1.025544 -1.180118 -0.095325 -1.034989 0.168588 0.917335 -0.048257 -0.562187 0.538327 -0.094984 -0.446106 0.486341 -2.007228 1.775958 0.923876 0.936775 0.159405 -0.512112 1.201239 0.885775 -2.690450 0.490699 0.160432 0.071079 0.079509 -1.192853 +4.084070 -0.484590 0.847482 1.326330 0.263839 -1.172478 0.428430 0.522045 -0.496114 1.080299 -0.131770 0.297301 0.063191 0.924507 0.970974 -1.310173 0.309003 0.063824 0.583171 -1.326380 -1.551933 0.108942 0.291321 -0.539047 -0.589918 -0.963663 -0.133548 0.414604 0.318768 -0.213120 0.009318 -0.504496 -0.935454 +4.712389 0.805408 0.576624 0.009695 -0.841762 0.812512 0.484101 0.329915 -1.233992 -0.436494 0.926895 -0.464825 -0.465593 -1.135180 0.286196 -0.820575 -0.264423 -0.548197 0.095270 -0.119735 -1.847123 1.021843 -0.070908 -0.793410 1.482701 0.389636 0.279525 0.475156 -0.329478 0.269434 0.406300 -1.358423 -0.957235 +5.340708 -1.003722 -0.719559 0.373099 0.624716 -0.927713 0.296160 1.482215 0.162637 -0.856839 -0.325153 2.375403 -0.822217 -0.996182 -0.096060 0.836353 1.464603 -2.416358 1.423795 0.773251 -0.508678 -0.438792 -1.620086 0.646116 -0.108460 -1.545050 -0.898199 0.207828 0.341573 -1.404033 0.879945 -0.914884 0.636798 +5.969026 1.517627 -0.199369 0.074566 0.429559 -0.960422 0.120482 -0.157891 0.245991 0.267614 1.419499 0.820841 -0.422789 -0.911781 -1.852703 -1.028057 0.271582 -1.393693 -0.397382 -0.661878 -0.783875 2.166891 1.946927 1.099374 0.465290 -0.554459 0.784137 -1.939869 1.116325 -0.752699 -1.947570 -0.203742 -0.442121 diff --git a/test/pre_wannier_so/chain_hr.dat b/tests/non-mpi/pre_wannier_so/chain_hr.dat similarity index 100% rename from test/pre_wannier_so/chain_hr.dat rename to tests/non-mpi/pre_wannier_so/chain_hr.dat diff --git a/test/pre_wannier_so/chain_ref.h5 b/tests/non-mpi/pre_wannier_so/chain_ref.h5 similarity index 100% rename from test/pre_wannier_so/chain_ref.h5 rename to tests/non-mpi/pre_wannier_so/chain_ref.h5 diff --git a/test/pre_external/pre_external.py b/tests/non-mpi/pre_wannier_so/pre_wannier_so.py similarity index 56% rename from test/pre_external/pre_external.py rename to tests/non-mpi/pre_wannier_so/pre_wannier_so.py index 358a7c88..8f28a97c 100644 --- a/test/pre_external/pre_external.py +++ b/tests/non-mpi/pre_wannier_so/pre_wannier_so.py @@ -15,24 +15,32 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + +from triqs.utility.h5diff import h5diff from dcore.dcore_pre import dcore_pre -from pytriqs.utility.h5diff import h5diff -import shutil +import os + # # Execute dcore_pre.py to generate test.h5 # Then Check the Diff of test.h5 and the reference output (stan_ref.h5)) # +def test_pre_wannier_so(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) -input_ini = "external.in" -shutil.copy("external.h5.in", "external.h5") - -with open(input_ini, 'w') as f: - print("[model]", file=f) - print("lattice = external", file=f) - print("seedname = external", file=f) - print("kanamori = [(4.0,0.0,0.0)]", file=f) - -dcore_pre(input_ini) + with open("dmft.ini", 'w') as f: + print("[model]", file=f) + print("lattice = wannier90", file=f) + print("seedname = chain", file=f) + print("nelec = 5.0", file=f) + print("ncor = 2", file=f) + print("norb = 3, 4", file=f) + print("kanamori = [(3.0, 2.0, 0.5), (5.0, 3.0, 1.0)]", file=f) + print("spin_orbit = True", file=f) + print("nk0 = 40", file=f) + print("nk1 = 1", file=f) + print("nk2 = 1", file=f) -h5diff("external.h5", "external_ref.h5") + dcore_pre("dmft.ini") + h5diff("chain.h5", "chain_ref.h5") + os.chdir(org_dir) diff --git a/tests/non-mpi/pre_wannier_so/sigma.h5 b/tests/non-mpi/pre_wannier_so/sigma.h5 new file mode 100644 index 00000000..eb3570b6 Binary files /dev/null and b/tests/non-mpi/pre_wannier_so/sigma.h5 differ diff --git a/test/tools/tools.py b/tests/non-mpi/tools/tools.py similarity index 89% rename from test/tools/tools.py rename to tests/non-mpi/tools/tools.py index 1427f43d..5aeee891 100644 --- a/test/tools/tools.py +++ b/tests/non-mpi/tools/tools.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import numpy import h5py @@ -44,8 +44,8 @@ def test_spin_moments_sh(): def test_save_load_Sigma_iw(): from dcore.tools import make_block_gf, save_Sigma_iw_sh_txt, load_Sigma_iw_sh_txt - from dcore.tools import make_block_gf, save_giw, load_giw, triqs_major_version - from dcore.pytriqs_gf_compat import GfImFreq + from dcore.tools import make_block_gf, save_giw, load_giw + from triqs.gf import GfImFreq nsh = 2 norb = 2 @@ -60,8 +60,6 @@ def test_save_load_Sigma_iw(): for ish in range(nsh): for sp in spin_names: Sigma_iw_sh[ish][sp].data[:,:,:] = numpy.random.randn(2*n_points, norb, norb) + 1J * numpy.random.randn(2*n_points, norb, norb) - if triqs_major_version == 1: - Sigma_iw_sh[ish][sp].tail.data[...] = numpy.random.randn(*Sigma_iw_sh[ish][sp].tail.data.shape) save_Sigma_iw_sh_txt('Sigma_iw_sh.txt', Sigma_iw_sh, spin_names) @@ -90,8 +88,6 @@ def test_save_load_Sigma_iw(): assert numpy.allclose(Sigma_iw_sh0.data, Sigma_iw_sh0_loaded.data) - if triqs_major_version == 1: - numpy.allclose(Sigma_iw_sh0.tail.data, Sigma_iw_sh0_loaded.tail.data) # Interpolation Sigma_iw_sh_twice_beta = [make_block_gf(GfImFreq, gf_struct, 2*beta, 2*n_points) for ish in range(nsh)] @@ -102,8 +98,8 @@ def test_symmetrization_Sigma_iw(): """ Consider two-orbital system and symmetrize Sigma over orbitals """ - from dcore.tools import make_block_gf, triqs_major_version, symmetrize, _to_numpy_array - from dcore.pytriqs_gf_compat import GfImFreq + from dcore.tools import make_block_gf, symmetrize, _to_numpy_array + from triqs.gf import GfImFreq norb = 2 beta = 10.0 diff --git a/test/typed_parser/parser.in b/tests/non-mpi/typed_parser/parser.in similarity index 100% rename from test/typed_parser/parser.in rename to tests/non-mpi/typed_parser/parser.in diff --git a/tests/non-mpi/typed_parser/parser_test_2.in b/tests/non-mpi/typed_parser/parser_test_2.in new file mode 100644 index 00000000..46b2eca5 --- /dev/null +++ b/tests/non-mpi/typed_parser/parser_test_2.in @@ -0,0 +1,2 @@ +[sectionAA] +aa = 2 diff --git a/test/typed_parser/typed_parser.py b/tests/non-mpi/typed_parser/typed_parser.py similarity index 82% rename from test/typed_parser/typed_parser.py rename to tests/non-mpi/typed_parser/typed_parser.py index b3ed8aae..bfb71ee7 100644 --- a/test/typed_parser/typed_parser.py +++ b/tests/non-mpi/typed_parser/typed_parser.py @@ -15,12 +15,13 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from dcore.typed_parser import * +from dcore.typed_parser import * +import pytest -def read_file(): +@pytest.fixture(scope="function") +def test_read_file(request): p = TypedParser(['sectionA', 'sectionB']) p.add_option("sectionA", "a", int, -1000, "a in sectionA", OptionStatus.RETIRED) @@ -32,7 +33,7 @@ def read_file(): params = p.as_dict() assert params["sectionA"]["a"] == -1000 - p.read("parser.in") + p.read(request.fspath.dirname+"/parser.in") params = p.as_dict() assert params["sectionA"]["a"] == 1 @@ -42,35 +43,30 @@ def read_file(): # Detect undefined option? -def detect_undefined_option(): +@pytest.fixture(scope="function") +def test_detect_undefined_option(request): p2 = TypedParser(['sectionAA']) - with open('parser_test_2.in', 'w') as f: + with open(request.fspath.dirname+'/parser_test_2.in', 'w') as f: print("[sectionAA]", file=f) print("aa = 2", file=f) thrown = False try: - p2.read("parser_test_2.in") + p2.read(request.fspath.dirname+"/parser_test_2.in") except RuntimeError: thrown = True assert thrown -def float_tuple(): +def test_float_tuple(): t = FloatTuple('(1, 2, 3,)') assert str(t) == '(1.0 , 2.0 , 3.0)' t2 = FloatTuple(t) assert str(t2) == str(t) -def int_tuple(): +def test_int_tuple(): t = IntTuple('(1, 2, 3,)') assert str(t) == '(1 , 2 , 3)' t2 = IntTuple((10, 10, 10)) - - -read_file() -detect_undefined_option() -float_tuple() -int_tuple() diff --git a/test/pre_respack_so/dmft.ini b/tests_failed/pre_respack_so/dmft.ini similarity index 100% rename from test/pre_respack_so/dmft.ini rename to tests_failed/pre_respack_so/dmft.ini diff --git a/test/pre_respack_so/pre_respack_so.py b/tests_failed/pre_respack_so/pre_respack_so.py similarity index 77% rename from test/pre_respack_so/pre_respack_so.py rename to tests_failed/pre_respack_so/pre_respack_so.py index 922b33ad..79de0b56 100644 --- a/test/pre_respack_so/pre_respack_so.py +++ b/tests_failed/pre_respack_so/pre_respack_so.py @@ -15,11 +15,18 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function -from pytriqs.utility.h5diff import h5diff + +from triqs.utility.h5diff import h5diff from dcore.dcore_pre import dcore_pre # -dcore_pre("dmft.ini") +import os + +def test_pre_respack_so(request): + org_dir = os.getcwd() + os.chdir(request.fspath.dirname) + + dcore_pre("dmft.ini") + h5diff("test.h5", "test_ref.h5") -h5diff("test.h5", "test_ref.h5") + os.chdir(org_dir) \ No newline at end of file diff --git a/test/pre_respack_so/test_hr.dat b/tests_failed/pre_respack_so/test_hr.dat similarity index 100% rename from test/pre_respack_so/test_hr.dat rename to tests_failed/pre_respack_so/test_hr.dat diff --git a/test/pre_respack_so/test_jr.dat b/tests_failed/pre_respack_so/test_jr.dat similarity index 100% rename from test/pre_respack_so/test_jr.dat rename to tests_failed/pre_respack_so/test_jr.dat diff --git a/test/pre_respack_so/test_ref.h5 b/tests_failed/pre_respack_so/test_ref.h5 similarity index 100% rename from test/pre_respack_so/test_ref.h5 rename to tests_failed/pre_respack_so/test_ref.h5 diff --git a/test/pre_respack_so/test_ur.dat b/tests_failed/pre_respack_so/test_ur.dat similarity index 100% rename from test/pre_respack_so/test_ur.dat rename to tests_failed/pre_respack_so/test_ur.dat diff --git a/test/bse_chi0/bse_chi0.py b/tests_optional/bse_chi0/bse_chi0.py similarity index 93% rename from test/bse_chi0/bse_chi0.py rename to tests_optional/bse_chi0/bse_chi0.py index 540bcc1b..fde7d27e 100644 --- a/test/bse_chi0/bse_chi0.py +++ b/tests_optional/bse_chi0/bse_chi0.py @@ -15,11 +15,11 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from dcore.dcore_pre import dcore_pre from dcore.dcore import dcore from dcore.dcore_bse import dcore_bse -from pytriqs.utility.h5diff import h5diff +from triqs.utility.h5diff import h5diff # # Execute dcore_pre.py to generate test.h5 # Then Check the Diff of test.h5 and the reference output (stan_ref.h5)) diff --git a/test/bse_chi0/dmft_bse.h5.ref b/tests_optional/bse_chi0/dmft_bse.h5.ref similarity index 100% rename from test/bse_chi0/dmft_bse.h5.ref rename to tests_optional/bse_chi0/dmft_bse.h5.ref diff --git a/test/bse_chi0/square_2orb.ini b/tests_optional/bse_chi0/square_2orb.ini similarity index 100% rename from test/bse_chi0/square_2orb.ini rename to tests_optional/bse_chi0/square_2orb.ini diff --git a/test/bse_sparse/bse_sparse.py b/tests_optional/bse_sparse/bse_sparse.py similarity index 98% rename from test/bse_sparse/bse_sparse.py rename to tests_optional/bse_sparse/bse_sparse.py index 1a69876f..e4ac0669 100644 --- a/test/bse_sparse/bse_sparse.py +++ b/tests_optional/bse_sparse/bse_sparse.py @@ -15,7 +15,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + from dcore.dcore_pre import dcore_pre from dcore.dcore import dcore from dcore.dcore_bse import dcore_bse diff --git a/test/bse_sparse/sparse_fit.ini.Lambda100 b/tests_optional/bse_sparse/sparse_fit.ini.Lambda100 similarity index 100% rename from test/bse_sparse/sparse_fit.ini.Lambda100 rename to tests_optional/bse_sparse/sparse_fit.ini.Lambda100 diff --git a/test/bse_sparse/sparse_fit.ini.ref b/tests_optional/bse_sparse/sparse_fit.ini.ref similarity index 100% rename from test/bse_sparse/sparse_fit.ini.ref rename to tests_optional/bse_sparse/sparse_fit.ini.ref diff --git a/test/bse_square/dmft_square.ini.in b/tests_optional/bse_square/dmft_square.ini.in similarity index 100% rename from test/bse_square/dmft_square.ini.in rename to tests_optional/bse_square/dmft_square.ini.in diff --git a/tools/CMakeLists.txt b/tools/CMakeLists.txt deleted file mode 100644 index 3247b11e..00000000 --- a/tools/CMakeLists.txt +++ /dev/null @@ -1,8 +0,0 @@ -# list all files to be installed... - -set(FILES openmx2dcore.py respack2wan90.py akw_converter.py) - -foreach(fname IN LISTS FILES) - install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/${fname} DESTINATION bin PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) - #configure_file(${fname} ${CMAKE_BINARY_DIR}/python/dcore/${fname} @ONLY) -endforeach() diff --git a/tools/akw_converter.py b/tools/akw_converter.py index 745fdca4..f8a6383f 100644 --- a/tools/akw_converter.py +++ b/tools/akw_converter.py @@ -16,7 +16,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + # a b c alpha beta gamma # Na Nb Nc @@ -38,7 +38,7 @@ def __init__(self, filein, interp='linear'): print("\nReading '{}'...".format(filein)) with open(filein, 'r') as fin: l = fin.readline() - self.N_kx, self.N_ky, self.N_kz, self.N_omega = map(int, l.replace('#', '').split()) + self.N_kx, self.N_ky, self.N_kz, self.N_omega = list(map(int, l.replace('#', '').split())) self.N_k = self.N_kx * self.N_ky * self.N_kz print("N_kx= ", self.N_kx) @@ -48,7 +48,7 @@ def __init__(self, filein, interp='linear'): self.bvec = [] for i in range(3): - self.bvec.append(np.array(map(float, fin.readline().replace('#', '').split()))) + self.bvec.append(np.array(list(map(float, fin.readline().replace('#', '').split())))) print("bvec{}: {}".format(i, self.bvec[-1])) # read mesh data @@ -149,7 +149,7 @@ def write_3d_data(self, fileout, omega, format): raise ValueError("format='{}' is not supported".format(format)) -if __name__ == '__main__': +def run(): parser = argparse.ArgumentParser(description="Convert A(k,w) data generated by dcore_post into a 3D volumeric data for a fixed value of omega.") parser.add_argument('path_input_file', action='store', diff --git a/tools/gen_akw_grd.py b/tools/gen_akw_grd.py index 889e6796..42b16372 100644 --- a/tools/gen_akw_grd.py +++ b/tools/gen_akw_grd.py @@ -1,4 +1,4 @@ -from __future__ import print_function + # a b c alpha beta gamma # Na Nb Nc @@ -10,111 +10,113 @@ import argparse import scipy.interpolate as interp -parser = argparse.ArgumentParser() -parser.add_argument('path_input_file', - action='store', - default=None, - type=str, - help="input file name.") - -parser.add_argument('path_output_file', - action='store', - default=None, - type=str, - help="output file name.") -parser.add_argument('--omega', help='real_frequency') -parser.add_argument('--kz', help='wave vector along the z-direction') -args = parser.parse_args() -if args.omega: - fomega = float(args.omega) -if args.kz: - Nkz_new = int(args.kz) - -print("Opening {}...".format(args.path_input_file)) -with open(args.path_input_file, 'r') as fin: - l = fin.readline() - N_kx, N_ky, N_kz, N_omega = map(int, l.replace('#', '').split()) - N_k = N_kx * N_ky * N_kz - - print("N_kx= ", N_kx) - print("N_ky= ", N_ky) - print("N_kz= ", N_kz) - print("N_omega= ", N_omega) - bvec = [] +def run(): + parser = argparse.ArgumentParser() + parser.add_argument('path_input_file', + action='store', + default=None, + type=str, + help="input file name.") + + parser.add_argument('path_output_file', + action='store', + default=None, + type=str, + help="output file name.") + parser.add_argument('--omega', help='real_frequency') + parser.add_argument('--kz', help='wave vector along the z-direction') + args = parser.parse_args() + if args.omega: + fomega = float(args.omega) + if args.kz: + Nkz_new = int(args.kz) + + print("Opening {}...".format(args.path_input_file)) + with open(args.path_input_file, 'r') as fin: + l = fin.readline() + N_kx, N_ky, N_kz, N_omega = list(map(int, l.replace('#', '').split())) + N_k = N_kx * N_ky * N_kz + + print("N_kx= ", N_kx) + print("N_ky= ", N_ky) + print("N_kz= ", N_kz) + print("N_omega= ", N_omega) + + bvec = [] + for i in range(3): + bvec.append(np.array(list(map(float, fin.readline().replace('#', '').split())))) + print("bvec{}: {}".format(i, bvec[-1])) + + fout = open(args.path_output_file, 'w') + + # Find a, b, c, alpha, beta, gamma from vec + # get norm of each vector -> a b c + a = np.zeros(3) + angle = np.zeros(3) # order: alpha beta gamma + print("#", file=fout) for i in range(3): - bvec.append(np.array(map(float, fin.readline().replace('#', '').split()))) - print("bvec{}: {}".format(i, bvec[-1])) - -fout = open(args.path_output_file, 'w') - -# Find a, b, c, alpha, beta, gamma from vec -# get norm of each vector -> a b c -a = np.zeros(3) -angle = np.zeros(3) # order: alpha beta gamma -print("#", file=fout) -for i in range(3): - a[i] = np.linalg.norm(bvec[i]) - print(a[i], end=" ", file=fout) - -# Get angle between each vector -> alpha beta gamma -for i in range(3): - temp = math.acos(np.dot(bvec[(i+1) % 3], bvec[(i+2) % 3])/(a[(i+1) % 3]*a[(i+2) % 3])) - angle[i] = math.degrees(temp) - print(angle[i], end=" ", file=fout) -print(" ", file=fout) - - -# read mesh data -data = np.loadtxt(args.path_input_file).reshape((N_kx, N_ky, N_kz, N_omega, 5)) - -if args.omega: - print(N_kx, N_ky, N_kz, file=fout) - omega_mesh = data[0, 0, 0, :, 3] - omega_min = omega_mesh[0] - omega_max = omega_mesh[-1] - print("omega_min={}, omega_max={}".format(omega_min, omega_max)) - if fomega < omega_min or omega_max < fomega: - raise RuntimeError("omega={} is out of interpolation range!".format(fomega)) - - akw = data[:, :, :, :, 4].reshape((N_k, N_omega)) - - # interpolate - """ - for k in range(N_k): - x = np.linspace(omega_min, omega_max, N_omega) - yup = akw[0][k][:] - ydw = akw[1][k][:] - xx = np.linspace(omega_min, omega_max, N_omega_new) - yyup = interp.spline(x, yup, xx) - yydw = interp.spline(x, ydw, xx) - for w in range(N_omega_new): - if abs(xx[w] - fomega) < ((omega_max - omega_min)/N_omega_new/2): - akwout[0][k] = yyup[w] - akwout[1][k] = yydw[w] - flag = 1 - """ - - print("Interpolating...") - for k in range(N_k): - f = interp.interp1d(omega_mesh, akw[k, :], kind='cubic') - print(f(fomega), file=fout) - print("done") - -if args.kz: - print(N_kx, N_ky, N_kz * Nkz_new, file=fout) - kz_mesh = data[0, 0, :, 0, 2] - kz_mesh_new = np.linspace(kz_mesh[0], kz_mesh[-1], N_kz * Nkz_new) - print(kz_mesh.size, kz_mesh_new.size) - Nxy = N_kx * N_ky - if N_omega % 2 != 1: - raise RuntimeError("Nomega should be an odd number", format(N_omega)) - akw = data[:, :, :, N_omega/2, 4].reshape((N_kx * N_ky, N_kz)) - - # interpolate - print("Interpolating...") - for kxy in range(Nxy): - fxy = interp.interp1d(kz_mesh, akw[kxy, :], kind='cubic') - for kz in range(kz_mesh_new.size): - print(fxy(kz_mesh_new[kz]), file=fout) - print("done") \ No newline at end of file + a[i] = np.linalg.norm(bvec[i]) + print(a[i], end=" ", file=fout) + + # Get angle between each vector -> alpha beta gamma + for i in range(3): + temp = math.acos(np.dot(bvec[(i+1) % 3], bvec[(i+2) % 3])/(a[(i+1) % 3]*a[(i+2) % 3])) + angle[i] = math.degrees(temp) + print(angle[i], end=" ", file=fout) + print(" ", file=fout) + + + # read mesh data + data = np.loadtxt(args.path_input_file).reshape((N_kx, N_ky, N_kz, N_omega, 5)) + + if args.omega: + print(N_kx, N_ky, N_kz, file=fout) + omega_mesh = data[0, 0, 0, :, 3] + omega_min = omega_mesh[0] + omega_max = omega_mesh[-1] + print("omega_min={}, omega_max={}".format(omega_min, omega_max)) + if fomega < omega_min or omega_max < fomega: + raise RuntimeError("omega={} is out of interpolation range!".format(fomega)) + + akw = data[:, :, :, :, 4].reshape((N_k, N_omega)) + + # interpolate + """ + for k in range(N_k): + x = np.linspace(omega_min, omega_max, N_omega) + yup = akw[0][k][:] + ydw = akw[1][k][:] + xx = np.linspace(omega_min, omega_max, N_omega_new) + yyup = interp.spline(x, yup, xx) + yydw = interp.spline(x, ydw, xx) + for w in range(N_omega_new): + if abs(xx[w] - fomega) < ((omega_max - omega_min)/N_omega_new/2): + akwout[0][k] = yyup[w] + akwout[1][k] = yydw[w] + flag = 1 + """ + + print("Interpolating...") + for k in range(N_k): + f = interp.interp1d(omega_mesh, akw[k, :], kind='cubic') + print(f(fomega), file=fout) + print("done") + + if args.kz: + print(N_kx, N_ky, N_kz * Nkz_new, file=fout) + kz_mesh = data[0, 0, :, 0, 2] + kz_mesh_new = np.linspace(kz_mesh[0], kz_mesh[-1], N_kz * Nkz_new) + print(kz_mesh.size, kz_mesh_new.size) + Nxy = N_kx * N_ky + if N_omega % 2 != 1: + raise RuntimeError("Nomega should be an odd number", format(N_omega)) + akw = data[:, :, :, N_omega/2, 4].reshape((N_kx * N_ky, N_kz)) + + # interpolate + print("Interpolating...") + for kxy in range(Nxy): + fxy = interp.interp1d(kz_mesh, akw[kxy, :], kind='cubic') + for kz in range(kz_mesh_new.size): + print(fxy(kz_mesh_new[kz]), file=fout) + print("done") \ No newline at end of file diff --git a/tools/mk_init_se.py b/tools/mk_init_se.py index d7fc17ec..b4ecfdf8 100644 --- a/tools/mk_init_se.py +++ b/tools/mk_init_se.py @@ -1,41 +1,43 @@ -from __future__ import print_function + import numpy from itertools import product import argparse -# python mk_init_se.py --x=1.0 --y=1.0 --z=1.0 --output=init_se.txt --norb=3 -# This will generate an initial self-energy for pointing local spins to (1, 1, 1). -# Only spin_orbit case is supported. -parser = argparse.ArgumentParser( - prog='mk_init_se.py', - description='make inital guess for self-energy', - usage='$python mk_init_se.py --x=1.0 --y=1.0 --z=1.0 --output=init_se.txt --norb=3', - add_help=True, - formatter_class=argparse.RawTextHelpFormatter, -) -parser.add_argument('--x', default=0.0, help='x', required=True) -parser.add_argument('--y', default=0.0, help='y', required=True) -parser.add_argument('--z', default=0.0, help='z', required=True) -parser.add_argument('--norb', default=1, help='number of orbitals', required=True) -parser.add_argument('--output', default='', help='output file', required=True) - -args = parser.parse_args() - -Sx = numpy.array([[0, 1], [1,0]], dtype=complex) -Sy = numpy.array([[0, -1J], [1J, 0]], dtype=complex) -Sz = numpy.array([[1, 0], [0, -1]], dtype=complex) - -x, y, z = float(args.x), float(args.y), float(args.z) -norb = int(args.norb) - -S = x*Sx + y*Sy + z*Sz - -with open(args.output, 'w') as f: - for i, (isp, iorb) in enumerate(product(range(2), range(norb))): - for j, (jsp, jorb) in enumerate(product(range(2), range(norb))): - if iorb==jorb: - print(0, i, j, -S[isp, jsp].real, -S[isp, jsp].imag, file=f) - else: - print(0, i, j, 0.0, 0.0, file=f) + +def run(): + # python mk_init_se.py --x=1.0 --y=1.0 --z=1.0 --output=init_se.txt --norb=3 + # This will generate an initial self-energy for pointing local spins to (1, 1, 1). + # Only spin_orbit case is supported. + parser = argparse.ArgumentParser( + prog='mk_init_se.py', + description='make inital guess for self-energy', + usage='$python mk_init_se.py --x=1.0 --y=1.0 --z=1.0 --output=init_se.txt --norb=3', + add_help=True, + formatter_class=argparse.RawTextHelpFormatter, + ) + parser.add_argument('--x', default=0.0, help='x', required=True) + parser.add_argument('--y', default=0.0, help='y', required=True) + parser.add_argument('--z', default=0.0, help='z', required=True) + parser.add_argument('--norb', default=1, help='number of orbitals', required=True) + parser.add_argument('--output', default='', help='output file', required=True) + + args = parser.parse_args() + + Sx = numpy.array([[0, 1], [1,0]], dtype=complex) + Sy = numpy.array([[0, -1J], [1J, 0]], dtype=complex) + Sz = numpy.array([[1, 0], [0, -1]], dtype=complex) + + x, y, z = float(args.x), float(args.y), float(args.z) + norb = int(args.norb) + + S = x*Sx + y*Sy + z*Sz + + with open(args.output, 'w') as f: + for i, (isp, iorb) in enumerate(product(list(range(2)), list(range(norb)))): + for j, (jsp, jorb) in enumerate(product(list(range(2)), list(range(norb)))): + if iorb==jorb: + print(0, i, j, -S[isp, jsp].real, -S[isp, jsp].imag, file=f) + else: + print(0, i, j, 0.0, 0.0, file=f) diff --git a/tools/respack2wan90.py b/tools/respack2wan90.py index dbdc5fad..8c069cfa 100644 --- a/tools/respack2wan90.py +++ b/tools/respack2wan90.py @@ -16,7 +16,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from __future__ import print_function + import sys import numpy @@ -134,8 +134,7 @@ def respack2wan90(seedname): ref2geom(seedname + "_geom.dat") -if __name__ == '__main__': - +def run(): args = sys.argv seedname = "zvo" diff --git a/tools/w90tool.py b/tools/w90tool.py index 3cc87c09..999cf7bf 100644 --- a/tools/w90tool.py +++ b/tools/w90tool.py @@ -1,4 +1,4 @@ -from __future__ import print_function + import numpy from itertools import product import sympy @@ -85,7 +85,7 @@ def save(self, filename): print('', file=f) for k in range(self.nrpts): - for j, i in product(range(2 * self.norb), repeat=2): + for j, i in product(list(range(2 * self.norb)), repeat=2): print("{} {} {} {} {} {} {}".format( self.irvec[k, 0], self.irvec[k, 1], self.irvec[k, 2], i + 1, j + 1, @@ -106,9 +106,9 @@ def _readline(): ncor_sh = int(_readline()) for ish in range(ncor_sh): print("ish = {}".format(ish)) - x_axis = numpy.array(map(float, _readline().split())) - y_axis = numpy.array(map(float, _readline().split())) - z_axis = numpy.array(map(float, _readline().split())) + x_axis = numpy.array(list(map(float, _readline().split()))) + y_axis = numpy.array(list(map(float, _readline().split()))) + z_axis = numpy.array(list(map(float, _readline().split()))) print(" x_axis = ", x_axis) print(" y_axis = ", y_axis) print(" z_axis = ", z_axis) @@ -124,7 +124,7 @@ def _readline(): f.close() -if __name__ == '__main__': +def run(): import argparse import os import sys