quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 21:24:02 +01:00

History

Anthony Scemama 4cb4d5e416 Working on Slater dressing		2017-06-08 22:15:42 +02:00
..
damping_SCF.irp.f	Almost working	2017-06-02 14:56:34 +02:00
diagonalize_fock.irp.f	Working on Slater dressing	2017-06-08 22:15:42 +02:00
DIIS.irp.f	Finalized DIIS	2017-06-02 23:53:44 +02:00
EZFIO.cfg	Introduced DSYEVR	2017-06-07 23:05:00 +02:00
Fock_matrix.irp.f	Almost working	2017-06-02 14:56:34 +02:00
HF_density_matrix_ao.irp.f	Almost working	2017-06-02 14:56:34 +02:00
Huckel_guess.irp.f	Move into plugins	2015-06-17 18:23:56 +02:00
huckel.irp.f	Almost working	2017-06-02 14:56:34 +02:00
localize_mos.irp.f	Merged scemama-master	2017-04-20 19:18:16 +02:00
NEEDED_CHILDREN_MODULES	added print_hcc and OVB plugin	2016-02-17 10:52:57 +01:00
README.rst	Update documetation...	2016-11-01 17:07:55 -05:00
Roothaan_Hall_SCF.irp.f	Working on Slater dressing	2017-06-08 22:15:42 +02:00
SCF.irp.f	Finalized DIIS	2017-06-02 23:53:44 +02:00
tree_dependency.png	--amend	2016-09-22 12:15:20 +02:00

README.rst

===================
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#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#L269>`_
  Fock matrix on the MO basis


`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
  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#L289>`_
  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#L389>`_
  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#L308>`_
  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