Documentation for module qs_mo_occupation

Set occupation of molecular orbitals

source: qs_mo_occupation.F
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Generic procedures:

set_mo_occupation

Generic procedure set_mo_occupation

...

POINTER
:: mo_set ×
TYPE(smear_type),
OPTIONAL, POINTER
:: smear ×
TYPE(smear_type),
POINTER
:: smear ×
REAL(dp),
OPTIONAL, POINTER
:: eval_deriv(:) × ×
OPTIONAL, POINTER
:: xas_env ×
POINTER
:: mo_array(:) ×

SUBROUTINEset_mo_occupation_1(mo_set, smear, eval_deriv, xas_env)

Smearing of the MO occupation with all kind of occupation numbers

Arguments:
POINTER
:: mo_set MO dataset structure
TYPE(smear_type),
OPTIONAL, POINTER
:: smear optional smearing information
REAL(dp),
OPTIONAL, POINTER
:: eval_deriv(:) on entry the derivative of the KS energy wrt to the occupation number on exit the derivative of the full free energy (i.e. KS and entropy) wrt to the eigenvalue
OPTIONAL, POINTER
:: xas_env ...

SUBROUTINEset_mo_occupation_2(mo_array, smear, eval_deriv)

Prepare an occupation of alpha and beta MOs following an Aufbau principle, i.e. allowing a change in multiplicity.

Arguments:
POINTER
:: mo_array(:) ...
TYPE(smear_type),
POINTER
:: smear ...
REAL(dp),
OPTIONAL, POINTER
:: eval_deriv(:) ...