2014-05-16 23:48:25 +02:00
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===================
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Hartree-Fock Module
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===================
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2014-04-16 22:16:32 +02:00
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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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2014-05-13 13:57:58 +02:00
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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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2014-06-19 17:58:45 +02:00
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]/;">`_
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2014-05-14 00:01:31 +02:00
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Alpha Fock matrix in AO basis set
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2014-06-19 17:58:45 +02:00
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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2014-05-14 00:01:31 +02:00
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Fock matrix on the MO basis
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2014-06-19 17:58:45 +02:00
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]/;">`_
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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#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]/;">`_
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2014-05-14 00:01:31 +02:00
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Alpha Fock matrix in AO basis set
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2014-06-19 17:58:45 +02:00
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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2014-05-14 00:01:31 +02:00
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Fock matrix on the MO basis
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2014-06-19 17:58:45 +02:00
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]/;">`_
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2014-05-14 00:01:31 +02:00
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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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2014-06-19 17:58:45 +02:00
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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2014-05-14 00:01:31 +02:00
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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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2014-06-19 17:58:45 +02:00
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_
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2014-05-14 00:01:31 +02:00
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Hartree-Fock energy
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2014-06-19 17:58:45 +02:00
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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#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]/;">`_
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2014-05-13 13:57:58 +02:00
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Density matrix in the AO basis
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2014-06-19 17:58:45 +02:00
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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#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]/;">`_
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Alpha density matrix in the AO basis
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2014-05-13 13:57:58 +02:00
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2014-06-19 17:58:45 +02:00
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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#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
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Beta density matrix in the AO basis
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2014-05-13 13:57:58 +02:00
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2014-06-19 22:34:56 +02:00
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)/;">`_
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Undocumented
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`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine insert_new_SCF_density_matrix/;">`_
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Undocumented
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`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ integer, it_scf ]/;">`_
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Number of the current SCF iteration
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`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]/;">`_
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Density matrices at every SCF iteration
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`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]/;">`_
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Density matrices at every SCF iteration
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`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine SCF_interpolation_step/;">`_
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Undocumented
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`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine scf_iterations/;">`_
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Undocumented
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2014-06-19 17:58:45 +02:00
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
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2014-05-13 13:57:58 +02:00
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Diagonal Fock matrix in the MO basis
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2014-06-19 17:58:45 +02:00
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
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2014-05-13 13:57:58 +02:00
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Diagonal Fock matrix in the MO basis
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2014-06-19 17:58:45 +02:00
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`xcf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine xcf_iteration/;">`_
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2014-05-15 17:58:30 +02:00
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Undocumented
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2014-06-19 17:58:45 +02:00
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`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
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2014-05-13 13:57:58 +02:00
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If True, compute integrals on the fly
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2014-06-19 17:58:45 +02:00
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`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ integer, n_it_scf_max]/;">`_
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2014-05-13 13:57:58 +02:00
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Maximum number of SCF iterations
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2014-06-19 17:58:45 +02:00
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`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_
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2014-05-13 13:57:58 +02:00
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Threshold on the convergence of the Hartree Fock energy
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2014-06-19 17:58:45 +02:00
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`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]/;">`_
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2014-05-13 13:57:58 +02:00
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Energy of the reference bitmask used in Slater rules
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2014-06-19 17:58:45 +02:00
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`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]/;">`_
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2014-05-13 13:57:58 +02:00
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Energy of the reference bitmask used in Slater rules
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2014-06-19 17:58:45 +02:00
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`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]/;">`_
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2014-05-13 13:57:58 +02:00
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Energy of the reference bitmask used in Slater rules
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2014-06-19 17:58:45 +02:00
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`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]/;">`_
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2014-05-13 13:57:58 +02:00
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Energy of the reference bitmask used in Slater rules
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2014-06-19 17:58:45 +02:00
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`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]/;">`_
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2014-05-13 13:57:58 +02:00
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Energy of the reference bitmask used in Slater rules
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