fci.rst

: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

• :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`

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: