quantum_package

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

History

Anthony Scemama 62a5e15126 Merge branch 'master' of github.com:LCPQ/quantum_package Conflicts: src/Hartree_Fock/HF_density_matrix_ao.irp.f src/Hartree_Fock/mo_SCF_iterations.irp.f src/MOs/cholesky_mo.irp.f		2014-06-19 22:42:49 +02:00
..
tests	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
ASSUMPTIONS.rst	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
H_CORE_guess.irp.f	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
Makefile	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
mo_ortho_lowdin.irp.f	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
NEEDED_MODULES	Added missing NEEDED_MODULES	2014-06-12 16:21:20 +02:00
pot_mo_ortho_lowdin_ints.irp.f	Added Bi-electronic integrals module	2014-04-17 23:50:51 +02:00
README.rst	DIIS on the way...	2014-06-19 17:58:45 +02:00

README.rst

==============
MOGuess Module
==============

Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_

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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L/subroutine h_core_guess/;">`_
  Undocumented

`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]/;">`_
  matrix of the coefficients of the mos generated by the
  orthonormalization by the S^{-1/2} canonical transformation of the aos
  ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital

`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]/;">`_
  overlap matrix of the ao_ortho_lowdin
  supposed to be the Identity

`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
  Undocumented