Skip to content

Latest commit

 

History

History
91 lines (62 loc) · 1.72 KB

fci.rst

File metadata and controls

91 lines (62 loc) · 1.72 KB

:mod:`fci` --- Full configuration interaction

.. automodule:: pyscf.fci

The :mod:`fci` module implements Full Configuration Interaction. Different implementations are available for different Hamiltonian and spin symmetries. One example for FCI calculation on HF molecule:

from pyscf import gto, scf, fci
mol = gto.Mole(atom = 'H 0 0 0; F 0 0 1.1', basis= '6-31g', symmetry=True)
myhf = scf.RHF(mol)
myhf.kernel()
cisolver = fci.FCI(mol, myhf.mo_coeff)
cisolver.kernel()

Examples

Program reference

direct CI

.. automodule:: pyscf.fci.direct_spin1
   :members:


.. automodule:: pyscf.fci.direct_spin1_symm
   :members:


.. automodule:: pyscf.fci.direct_spin0
   :members:


.. automodule:: pyscf.fci.direct_spin0_symm
   :members:


.. automodule:: pyscf.fci.direct_uhf
   :members:


cistring

.. automodule:: pyscf.fci.cistring
   :members:


spin operator

.. automodule:: pyscf.fci.spin_op
   :members:


rdm

.. automodule:: pyscf.fci.rdm
   :members:


addons

.. automodule:: pyscf.fci.addons
   :members: