176 lines
6.2 KiB
ReStructuredText
176 lines
6.2 KiB
ReStructuredText
===================
|
|
SCF_density 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
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
|
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
|
|
|
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
|
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
|
|
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L104>`_
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
|
|
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_
|
|
Create an MO guess if no MOs are present in the EZFIO directory
|
|
|
|
|
|
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/Hartree_Fock/diagonalize_fock.irp.f#L95>`_
|
|
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/plugins/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
|
Diagonal Fock matrix in the MO basis
|
|
|
|
|
|
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
|
|
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
|
|
Fock matrix on the MO basis
|
|
|
|
|
|
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
|
|
Fock matrix in AO basis set
|
|
|
|
|
|
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
|
|
Alpha Fock matrix in AO basis set
|
|
|
|
|
|
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
|
|
Fock matrix on the MO basis
|
|
|
|
|
|
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/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/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
|
|
Undocumented
|
|
|
|
|
|
`guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Huckel_guess.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/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/plugins/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/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
|
S^-1 Beta density matrix in the AO basis x S^-1
|
|
|
|
|
|
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
|
|
Hartree-Fock energy
|
|
|
|
|
|
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/huckel.irp.f#L1>`_
|
|
Build the MOs using the extended Huckel model
|
|
|
|
|
|
`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
|
|
Energy shift on the virtual MOs to improve SCF convergence
|
|
|
|
|
|
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
|
Initial MO guess. Can be [ Huckel | HCore ]
|
|
|
|
|
|
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
|
|
Maximum number of SCF iterations
|
|
|
|
|
|
`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
|
|
If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
|
|
|
|
|
|
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
|
|
Run SCF calculation
|
|
|
|
|
|
`scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L1>`_
|
|
Produce `Hartree_Fock` MO orbital
|
|
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
output: hartree_fock.energy
|
|
optional: mo_basis.mo_coef
|
|
|
|
|
|
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
|
|
Threshold on the convergence of the Hartree Fock energy
|
|
|