lib.rst

:mod:`lib` --- Helper functions, parameters, and C extensions

.. module:: lib
   :synopsis: Helper functions, parameters, and C extensions.

:mod:`lib.parameters`

.. automodule:: lib.parameters

:mod:`lib.logger`

.. automodule:: lib.logger

Logger object

.. autoclass:: lib.logger.Logger

.. autofunction:: lib.logger.new_logger

numpy extensions

.. automodule:: lib.numpy_helper
   :members:

scipy extensions

.. automodule:: lib.linalg_helper
   :members:

:mod:`lib.chkfile`

Chkfile is a HDF5 file.

Functions to access key/value in chkfile

.. automodule:: lib.chkfile
   :members: save, load, save_mol, load_mol

Quickly loading object from chkfile

The results of SCF and MCSCF methods are saved as a Python dictionary in the chkfile. One can fast load the results and update the SCF and MCSCF objects using the python built in methods .__dict__.update, e.g.:

from pyscf import gto, scf, mcscf, lib
mol = gto.M(atom='N 0 0 0; N 1 1 1', basis='ccpvdz')
mf = mol.apply(scf.RHF).set(chkfile='n2.chk).run()
mc = mcscf.CASSCF(mf, 6, 6).set(chkfile='n2.chk').run()

# load SCF results
mf = scf.RHF(mol)
mf.__dict__.update(lib.chkfile.load('n2.chk', 'scf'))

# load MCSCF results
mc = mcscf.CASCI(mf, 6, 6)
mc.__dict__.update(lib.chkfile.load('n2.chk', 'mcscf'))
mc.kernel()

:mod:`lib.diis`

.. automodule:: lib.diis
   :members: DIIS, restore

Other helper functions

Background mode

.. autofunction:: lib.call_in_background

Temporary HDF5 file

.. autoclass:: lib.H5TmpFile

OpenMP threads

.. autofunction:: lib.num_threads

.. autoclass:: lib.with_omp_threads

Capture stdout

.. autoclass:: lib.capture_stdout

Other helper functions in :mod:`lib.misc`

.. automodule:: lib.misc
  :members: flatten, light_speed