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133 lines
5.6 KiB
ReStructuredText
133 lines
5.6 KiB
ReStructuredText
===================
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Hartree-Fock Module
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===================
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From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
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Alpha Fock matrix in AO basis set
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`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
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Fock matrix on the MO basis
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
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Fock matrix in AO basis set
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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| F-K | F + K/2 | F |
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|---------------------------------|
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| F + K/2 | F | F - K/2 |
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|---------------------------------|
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| F | F - K/2 | F + K |
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.br
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F = 1/2 (Fa + Fb)
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.br
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K = Fb - Fa
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.br
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
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Undocumented
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
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Hartree-Fock energy
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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Density matrix in the AO basis
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
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Alpha density matrix in the AO basis
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
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Beta density matrix in the AO basis
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`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L7>`_
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Undocumented
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`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
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Undocumented
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`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
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Undocumented
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
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diagonal element of the fock matrix calculated as the sum over all the interactions
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with all the electrons in the RHF determinant
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diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
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Energy of the reference bitmask used in Slater rules
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`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
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Energy of the reference bitmask used in Slater rules
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`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
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Energy of the reference bitmask used in Slater rules
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`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
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Energy of the reference bitmask used in Slater rules
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`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
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Energy of the reference bitmask used in Slater rules
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