Merge branch 'develop'

Conflicts: src/readdef.c
issp-center-dev · May 23, 2017 · 610a8a7 · 610a8a7
2 parents 0c6b5b5 + e9bd3a6
commit 610a8a7
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diff --git a/.gitignore b/.gitignore
@@ -1,41 +1,44 @@
-*.out
-makefile
-Makefile
-make.sys
-*backup*
-*cisajs*.dat
-*Time*
-*.a
-*.aux
-*.bbl
-*.blg
-*.dSYM/
-*.dvi
-*.log
-*.o
-*.optrpt
-*.synctex.gz
-*.toc
-*~
-*build*
-#*
-html/
-GPATH
-GRTAGS
-GTAGS
-.idea
-.DS_Store
-doc/userguide_en.pdf
-doc/userguide_jp.pdf
-doc/jp/userguide_jp.out
-doc/jp/userguide_jp.pdf
-doc/jp/userguide_jp.synctex
-doc/en/userguide_en.out
-doc/en/userguide_en.pdf
-doc/en/userguide_en.synctex
-src/ComplexUHF/src/UHF
-tool/corplot
-*.mod
-tool/fourier
-doc/fourier/ja/_build/
-doc/fourier/en/_build/
+*.out
+makefile
+Makefile
+make.sys
+*backup*
+*cisajs*.dat
+*Time*
+*.a
+*.aux
+*.bbl
+*.blg
+*.dSYM/
+*.dvi
+*.log
+*.o
+*.optrpt
+*.synctex.gz
+*.toc
+*~
+*build*
+#*
+html/
+GPATH
+GRTAGS
+GTAGS
+.idea
+.DS_Store
+doc/userguide_en.pdf
+doc/userguide_jp.pdf
+doc/jp/userguide_jp.out
+doc/jp/userguide_jp.pdf
+doc/jp/userguide_jp.synctex
+doc/en/userguide_en.out
+doc/en/userguide_en.pdf
+doc/en/userguide_en.synctex
+src/ComplexUHF/UHF
+tool/corplot
+*.mod
+tool/fourier
+doc/fourier/ja/_build/
+doc/fourier/en/_build/
+*.bak
+cmake-build-debug
+latex/
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,6 +1,8 @@
 cmake_minimum_required(VERSION 2.8.0 FATAL_ERROR)
 project(mVMC NONE)
 
+option(USE_SCALAPACK "Use Scalapack" OFF)
+
 add_definitions(-D_mVMC)
 if(CONFIG)
   message(STATUS "Loading configration: " ${PROJECT_SOURCE_DIR}/config/${CONFIG}.cmake)
@@ -20,10 +22,26 @@ set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 set(CMAKE_MACOSX_RPATH 1)
 
-find_package(OpenMP)
-if(OPENMP_FOUND)
-  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
-endif(OPENMP_FOUND)
+if("${CMAKE_BUILD_TYPE}" MATCHES "Debug")
+  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_DEBUG}")
+else()
+  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_RELEASE}")
+  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran} ${CMAKE_Fortran_FLAGS_RELEASE}")
+endif()
+
+if(CMAKE_C_COMPILER_ID STREQUAL "Intel")
+  if("${CMAKE_C_COMPILER_VERSION}" VERSION_LESS "15.0.0.20140528")
+     set(OMP_FLAG_Intel "-openmp")
+  else()
+    set(OMP_FLAG_Intel "-qopenmp")
+  endif()
+    set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OMP_FLAG_Intel}")
+else()
+  find_package(OpenMP)
+  if(OPENMP_FOUND)
+    set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
+  endif(OPENMP_FOUND)	
+endif()
 
 find_package(MPI)
 if(MPI_FOUND)
@@ -33,9 +51,13 @@ if(MPI_FOUND)
 endif(MPI_FOUND)
 
 find_package(LAPACK)
-if(LAPACK_FOUND)
-  add_definitions(-D_lapack)
-endif(LAPACK_FOUND)
+if(USE_SCALAPACK MATCHES OFF)
+  if(LAPACK_FOUND)
+    add_definitions(-D_lapack)
+  endif(LAPACK_FOUND)
+endif()
 
-add_subdirectory(src)
+add_subdirectory(src/ComplexUHF)
+add_subdirectory(src/pfapack)
+add_subdirectory(src/mVMC)
 add_subdirectory(tool)
diff --git a/README.md b/README.md
@@ -49,4 +49,4 @@ We hope that you cite the following URL when you publish the results using mVMC
 URL: [https://github.com/issp-center-dev/mVMC](https://github.com/issp-center-dev/mVMC)
 
 ## Authors
-Takahiro Misawa, Satoshi Morita, Takahiro Ohgoe, Kota Ido,  Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takeo Kato, Masatoshi Imada.
+Takahiro Misawa, Satoshi Morita, Takahiro Ohgoe, Kota Ido, Yuichi Motoyama, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takeo Kato, Masatoshi Imada.
diff --git a/config/fujitsu.cmake b/config/fujitsu.cmake
@@ -3,10 +3,10 @@ set(CMAKE_C_COMPILER "mpifccpx" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-DNDEBUG -Kfast,parallel -Kmemalias,alias_const" CACHE STRING "" FORCE)
 set(OpenMP_C_FLAGS "-Kopenmp" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_COMPILER "mpifrtpx" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-DNDEBUG -Kfast,parallel" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELEASE "-DNDEBUG  -DFUJITSU -Kfast,parallel" CACHE STRING "" FORCE)
 set(OpenMP_Fortran_FLAGS "-Kopenmp" CACHE STRING "" FORCE)
 set(MPI_EXTRA_LIBRARY "-lmpi_f90 -lmpi_f77" CACHE STRING "" FORCE)
 
 # for SSL2
-set(BLAS_LIBRARIES "-SSL2 --linkfortran" CACHE STRING "" FORCE)
+set(BLAS_LIBRARIES "-SSL2" CACHE STRING "" FORCE)
 set(LAPACK_LIBRARIES ${BLAS_LIBRARIES} CACHE STRING "" FORCE)
diff --git a/config/gcc.cmake b/config/gcc.cmake
@@ -1,4 +1,5 @@
 # for GCC Compiler
 set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
-#set(CMAKE_C_FLAGS "-Wall  -Wformat -Werror=format-security")
-set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
+set(CMAKE_C_FLAGS_DEBUG "-g -O0 -Wall  -Wformat -Werror=format-security")
+set(CMAKE_C_FLAGS_RELEASE "-O3 -Wno-unknown-pragmas ")
+Set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
diff --git a/config/intel.cmake b/config/intel.cmake
@@ -1,6 +1,8 @@
 # for Intel Compiler
+
 set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
-set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
+set(CMAKE_C_FLAGS_DEBUG "-O0 -g -Wall -Wformat -Werror=format-security")
+set(CMAKE_C_FLAGS_RELEASE "-Wno-unknown-pragmas -O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
 
 set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)

diff --git a/config/sekirei.cmake b/config/sekirei.cmake
@@ -1,9 +1,19 @@
 # for Intel Compiler
 set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
-set(CMAKE_C_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
+set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel -Wno-unknown-pragmas" CACHE STRING "" FORCE)
+set(CMAKE_C_FLAGS_DEBUG "-g -O0 -Wall  -Wformat -Werror=format-security")
 
 set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
 
+if(USE_SCALAPACK)
+  if(SCALAPACK_LIBRARIES MATCHES "")
+    set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
+  endif(SCALAPACK_LIBRARIES MATCHES "")
+
+  message(STATUS "SCALAPACK_LIBRARY_DIR is ${SCALAPACK_LIBRARY_DIR}")
+  message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
+endif(USE_SCALAPACK)
+
 # for Intel MKL
 set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)
diff --git a/doc/.gitignore b/doc/.gitignore
@@ -0,0 +1 @@
+*.pdf
diff --git a/doc/bib/userguide.bib b/doc/bib/userguide.bib
@@ -71,3 +71,16 @@ @article{Gros
   publisher={Elsevier}
 }
 
+@article{NeuscammanUmrigarChan,
+  title={Optimizing large parameter sets in variational quantum {M}onte {C}arlo},
+  author={Eric Neuscamman and C. J. Umrigar and Garnet Kin-Lic Chan},
+  journal = {Phys. Rev. B},
+  volume = {85},
+  issue = {4},
+  pages = {045103},
+  numpages = {6},
+  year = {2012},
+  month = {Jan},
+  publisher = {American Physical Society}
+}
+
diff --git a/doc/en/.gitignore b/doc/en/.gitignore
@@ -0,0 +1 @@
+userguide_en.pdf
diff --git a/doc/en/appendix.tex b/doc/en/appendix.tex
@@ -49,7 +49,9 @@ \subsubsection{A file for assigning input files (namelsit.def)}
 \item{\verb|Hund|}
 \item{\verb|PairHop|}
 \item{\verb|Exchange|}
-\item{\verb|Orbital|}
+\item{\verb|Orbital|/\verb|OrbitalAntiParallel|}
+\item{\verb|OrbitalParallel|}
+\item{\verb|OrbitalGeneral|}
 \item{\verb|Initial|}
 \end{itemize}
 Although the format of these files are the same as those for mVMC basically, the following items are different:
@@ -163,9 +165,8 @@ \section{Usage}
 \end{screen}
 \end{minipage}
 
-\item{zvo\_orbital\_opt.dat:} $f_{ij}$ generated from the Slater determinant. The file with the same format as \verb|InOrbital| file is output.
-By referring \verb|Orbital| file, $f_{ij}$ is calculated (for the same type of parameters, the averaged value is calculated).
-
+\item{zvo\_orbital\_opt.dat:} $f_{ij}$ generated from the Slater determinant. The file with the same format as \verb|InOrbital|,\verb|InOrbitalAntiParallel|, \verb|InOrbitalParallel|,\verb|InOrbitalAntiGeneral| file is output.
+By referring \verb|Orbital|, \verb|OrbitalAntiParallel|, \verb|OrbitalParallel|,\verb|OrbitalAntiGeneral| file, $f_{ij}$ is calculated (for the same type of parameters, the averaged value is calculated).
 
 \end{itemize}
 

diff --git a/doc/en/chap01_en.tex b/doc/en/chap01_en.tex
@@ -73,16 +73,18 @@ \section{License}
 
 \section{Copyright}
 \begin{quote}
-{\it \copyright 2016 Takahiro Misawa, Satoshi Morita, Takahiro Ohgoe, Kota Ido, Mitsuaki Kawamura, Takeo Kato, Masatoshi Imada.} {\it  All rights reserved.}
+{\it \copyright  2016- The University of Tokyo.} {\it All rights reserved.}
 \end{quote}
 This software is developed under the support of ``{\it Project for advancement of software usability in materials science }" by The Institute for Solid State Physics, The University of Tokyo. 
 
 \section{Contributors}
 \label{subsec:developers}
 This software is developed by following contributors.
 \begin{itemize}
+\item{ver.1.0.0 (released at 2017/5/23)}
+\item{ver.0.2.0 (released at 2017/3/16)}
 \item{ver.0.1.1 (released at 2016/12/16)}
-\item{ver.0.1 (released at 2016/10/26)}
+\item{ver.0.1.0 (released at 2016/10/26)}
 \begin{itemize}
 \item{Developers}
 	\begin{itemize}
@@ -91,6 +93,7 @@ \section{Contributors}
 	\item{Takahiro Ogoe \\(Department of Applied Physics, The University of Tokyo)}
 	\item{Kota Ido \\(Department of Applied Physics, The University of Tokyo)}
 	\item{Masatoshi Imada \\(Department of Applied Physics, The University of Tokyo)}
+	\item{Yuichi Motoyama \\(The Institute for Solid State Physics, The University of Tokyo)}
 	\item{Mitsuaki Kawamura \\(The Institute for Solid State Physics, The University of Tokyo)}
 	\item{Kazusyohi Yoshimi \\(The Institute for Solid State Physics, The University of Tokyo)}
 	\end{itemize}
@@ -108,7 +111,7 @@ \section{Contributors}
 \section{Operating environment}
 mVMC is tested in the following platform:
 \begin{itemize}
-\item The supercomputer system-B ``sekirei'' and system-C ``maki'' in ISSP
+\item The supercomputer system-B ``sekirei''S in ISSP
 \item K computer
 \item OpenMPI + Intel Compiler + MKL
 \item MPICH + Intel Compiler + MKL