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.. | ||
ASSUMPTIONS.rst | ||
Makefile | ||
mos.ezfio_config | ||
mos.irp.f | ||
NEEDED_MODULES | ||
README.rst | ||
utils.irp.f |
========== MOs Module ========== Molecular orbitals are expressed as .. math:: \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) The current set of molecular orbitals has a label ``mo_label``. When the orbitals are modified, the label should also be updated to keep everything consistent. When saving the MOs, the ``mo_basis`` directory of the EZFIO file is copied in the ``save`` directory, named by the current ``mo_label``. All this is done with the script named ``save_current_mos.sh`` in the ``scripts`` directory. 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>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]/;" >`_ Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo `mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]/;" >`_ Molecular orbital coefficients on AO basis set `mo_energy <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_energy, (mo_tot_num) ]/;" >`_ Fock diagonal elements `mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ character*(64), mo_label ]/;" >`_ Label characterizing the MOS (local, canonical, natural, etc) `mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num ]/;" >`_ Total number of molecular orbitals and the size of the keys corresponding `mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num_align ]/;" >`_ Aligned variable for dimensioning of arrays `mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)/;" >`_ None `save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine save_mos/;" >`_ None