LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity
ac8e530372
quantum_package/plugins/Hartree_Fock
History
Emmanuel Giner ac8e530372 FOBO-SCF executable works
2016-03-11 23:27:39 +01:00
..
.gitignore added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
damping_SCF.irp.f FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
diagonalize_fock.irp.f added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
EZFIO.cfg Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Fock_matrix.irp.f Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
HF_density_matrix_ao.irp.f Hartree-Fock with less MOs than AOs OK 2015-11-27 19:14:36 +01:00
Huckel_guess.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
huckel.irp.f Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
NEEDED_CHILDREN_MODULES added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
README.rst Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
SCF.irp.f Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
tree_dependency.png Added target_pt2_qmc 2015-10-19 17:28:08 +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>`_

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#L107>`_
  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#L108>`_
  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#L112>`_
  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#L88>`_
  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#L272>`_
  Fock matrix on the MO basis


`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L330>`_
  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#L89>`_
  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#L292>`_
  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#L392>`_
  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#L311>`_
  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#L28>`_
  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#L50>`_
  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#L6>`_
  Maximum number of SCF iterations


`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#L68>`_
  Threshold on the convergence of the Hartree Fock energy