2014-04-17 23:50:51 +02:00
|
|
|
==============
|
|
|
|
|
MOGuess Module
|
|
|
|
|
==============
|
|
|
|
|
|
2014-04-26 01:18:26 +02:00
|
|
|
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>`_
|
|
|
|
|
|
2014-05-13 13:57:58 +02:00
|
|
|
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#L1
|
|
|
|
|
>`_
|
|
|
|
|
None
|
|
|
|
|
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2
|
|
|
|
|
>`_
|
|
|
|
|
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#L26
|
|
|
|
|
>`_
|
|
|
|
|
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#L1
|
|
|
|
|
>`_
|
|
|
|
|
None
|
|
|
|
|
|
|
|
|
|
|
