LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-26 06:14:43 +01:00
Code Issues Releases Wiki Activity
6fa4aec346
quantum_package/plugins/Hartree_Fock/README.rst
Emmanuel Giner b447da300e Modifs Manus
2017-10-27 12:20:00 +02:00

228 lines
8.5 KiB
ReStructuredText
Raw Blame History

===================
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
.. 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#L102>`_
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#L103>`_
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 a 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#L105>`_
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
`eigenvalues_fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L73>`_
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
`eigenvectors_fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L74>`_
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
`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
`extrapolate_fock_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L146>`_
Compute the extrapolated Fock matrix using the DIIS procedure
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L317>`_
Fock matrix in AO basis set
`fock_matrix_ao_alpha <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_ao_beta <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_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_matrix_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L261>`_
Fock matrix on the MO basis
`fock_matrix_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L280>`_
Fock matrix on the MO basis
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L378>`_
Undocumented
`fps_spf_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L15>`_
Commutator FPS - SPF
`fps_spf_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L63>`_
Commutator FPS - SPF in MO basis
`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#L298>`_
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#L44>`_
Energy shift on the virtual MOs to improve SCF convergence
`localize_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/localize_mos.irp.f#L1>`_
Undocumented
`max_dim_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
Maximum size of the DIIS extrapolation procedure
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
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#L139>`_
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#L120>`_
If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
`roothaan_hall_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L1>`_
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L37>`_
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
`scf_algorithm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L101>`_
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L158>`_
Threshold on the convergence of the Hartree Fock energy.
`threshold_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
`threshold_diis_nonzero <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L1>`_
If threshold_DIIS is zero, choose sqrt(thresh_scf)
`threshold_overlap_ao_eigenvalues <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
`x_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L140>`_
Matrix X = S^{-1/2} obtained by SVD
Reference in New Issue View Git Blame Copy Permalink