mirror of
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.. | ||
ASSUMPTIONS.rst | ||
damping_SCF.irp.f | ||
diagonalize_fock.irp.f | ||
EZFIO.cfg | ||
Fock_matrix.irp.f | ||
HF_density_matrix_ao.irp.f | ||
Huckel_guess.irp.f | ||
huckel.irp.f | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst | ||
SCF.irp.f |
=================== Hartree-Fock Module =================== From the 140 molecules of the G2 set, only LiO, ONa don't converge well. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_ Alpha Fock matrix in AO basis set `ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_ Alpha Fock matrix in AO basis set `fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_ Alpha Fock matrix in AO basis set `fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_ Fock matrix on the MO basis `fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_ Fock matrix in AO basis set `fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_ Alpha Fock matrix in AO basis set `fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_ Fock matrix on the MO basis `fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br | F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K | .br F = 1/2 (Fa + Fb) .br K = Fb - Fa .br `fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br | F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K | .br F = 1/2 (Fa + Fb) .br K = Fb - Fa .br `fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_ Undocumented `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_ Hartree-Fock energy `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_ S^-1 Density matrix in the AO basis S^-1 `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_ S^-1 x Alpha density matrix in the AO basis x S^-1 `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_ S^-1 Beta density matrix in the AO basis x S^-1 `guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_ Undocumented `create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_ Create an MO guess if no MOs are present in the EZFIO directory `run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_ Run SCF calculation `scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_ Undocumented `damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_ Undocumented `diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_ Diagonal Fock matrix in the MO basis `diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_ diagonal element of the fock matrix calculated as the sum over all the interactions with all the electrons in the RHF determinant diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_ Diagonal Fock matrix in the MO basis `huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_ Build the MOs using the extended Huckel model