Public Member Functions
subroutine	set_mo_occupation_1 (mo_set, smear, eval_deriv, xas_env, tot_zeff_corr, probe)
	Smearing of the MO occupation with all kind of occupation numbers.

subroutine	set_mo_occupation_2 (mo_array, smear, eval_deriv, tot_zeff_corr, probe)
	Prepare an occupation of alpha and beta MOs following an Aufbau principle, i.e. allowing a change in multiplicity.

Detailed Description

Definition at line 45 of file qs_mo_occupation.F.

Member Function/Subroutine Documentation

subroutine qs_mo_occupation::set_mo_occupation::set_mo_occupation_1	(	type(mo_set_type), intent(inout)	mo_set,
		type(smear_type), optional, pointer	smear,
		real(kind=dp), dimension(:), optional, pointer	eval_deriv,
		type(xas_environment_type), optional, pointer	xas_env,
		real(kind=dp), optional	tot_zeff_corr,
		type(hairy_probes_type), dimension(:), optional, pointer	probe
	)

Smearing of the MO occupation with all kind of occupation numbers.

Parameters

mo_set	MO dataset structure
smear	optional smearing information
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
xas_env	...
tot_zeff_corr	...
probe	...

History: 10.2019 Added functionality to adjust mo occupation if the core charges are changed via CORE_CORRECTION during surface dipole calculation. Total number of electrons matches the total core charges if tot_zeff_corr is non-zero. Not yet implemented for OT type method. [Soumya Ghosh]

Definition at line 406 of file qs_mo_occupation.F.

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subroutine qs_mo_occupation::set_mo_occupation::set_mo_occupation_2	(	type(mo_set_type), dimension(:), intent(inout)	mo_array,
		type(smear_type), pointer	smear,
		real(kind=dp), dimension(:), optional, pointer	eval_deriv,
		real(kind=dp), optional	tot_zeff_corr,
		type(hairy_probes_type), dimension(:), optional, pointer	probe
	)

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

Parameters

History: 10.2019 Added functionality to adjust mo occupation if the core charges are changed via CORE_CORRECTION during surface dipole calculation. Total number of electrons matches the total core charges if tot_zeff_corr is non-zero. Not yet implemented for OT type method. [Soumya Ghosh]

Definition at line 197 of file qs_mo_occupation.F.

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The documentation for this interface was generated from the following file: