: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()
- :source:`examples/fci/00-simple_fci.py`
- :source:`examples/fci/01-given_h1e_h2e.py`
- :source:`examples/fci/02-selected_ci.py`
- :source:`examples/fci/10-spin.py`
- :source:`examples/fci/11-large_ci.py`
- :source:`examples/fci/12-multiple_roots.py`
- :source:`examples/fci/13-wfn_symmetry.py`
- :source:`examples/fci/14-density_matrix.py`
- :source:`examples/fci/15-FCI_hamiltonian.py`
- :source:`examples/fci/30-h6_scan.py`
- :source:`examples/fci/31-apply_2nd_quantized_op.py`
- :source:`examples/fci/32-wfn_overlap.py`
- :source:`examples/fci/33-rotate_wfn.py`
.. 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:
.. automodule:: pyscf.fci.cistring :members:
.. automodule:: pyscf.fci.spin_op :members:
.. automodule:: pyscf.fci.rdm :members:
.. automodule:: pyscf.fci.addons :members: