quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 23:22:18 +02:00

History

Thomas Applencourt af1acde61f Add Update_readme to ninja		2015-05-26 17:43:43 +02:00
..
ASSUMPTIONS.rst	Added Hartree-Fock in MO basis	2014-04-23 22:10:36 +02:00
damping_SCF.irp.f	Improved Hartree-Fock convergence	2015-03-26 23:57:17 +01:00
diagonalize_fock.irp.f	Added 6-31g_star basis set	2014-12-11 01:37:49 +01:00
EZFIO.cfg	Amelioration of unit test	2015-04-01 14:56:52 +02:00
Fock_matrix.irp.f	Integrals AO not recalcaulated if not necessary	2014-10-10 14:59:03 +02:00
HF_density_matrix_ao.irp.f	Test fock orb	2014-10-04 09:28:35 +02:00
Huckel_guess.irp.f	Added Huckel guess and fixed compatibility with new EMSL	2015-03-20 11:34:24 +01:00
huckel.irp.f	Added Huckel guess and fixed compatibility with new EMSL	2015-03-20 11:34:24 +01:00
Makefile	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
NEEDED_CHILDREN_MODULES	Change Bielec_integrals => Integrals_Bielec	2015-05-12 11:30:05 +02:00
README.rst	Add Update_readme to ninja	2015-05-26 17:43:43 +02:00
SCF.irp.f	Added Huckel guess and fixed compatibility with new EMSL	2015-03-20 11:34:24 +01:00
tree_dependancy.png	Fix a dependancy when disosiate bielec_integral and mono_elec	2015-05-12 11:55:52 +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 from the
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.

.. image:: tree_dependancy.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>`_

Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.

`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/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/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
  Alpha Fock matrix in AO basis set

`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
  Alpha Fock matrix in AO basis set

`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
  Fock matrix on the MO basis

`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
  Fock matrix in AO basis set

`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
  Alpha Fock matrix in AO basis set

`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
  Fock matrix on the MO basis

`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/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/src/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/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
  Undocumented

`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
  Hartree-Fock energy

`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/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/src/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/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
  S^-1 Beta density matrix in the AO basis x S^-1

`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
  Undocumented

`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
  Create an MO guess if no MOs are present in the EZFIO directory

`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
  Run SCF calculation

`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
  Undocumented

`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
  Undocumented

`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/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/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
  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/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
  Diagonal Fock matrix in the MO basis

`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
  Build the MOs using the extended Huckel model