qs_mo_occupation::set_mo_occupation Interface Reference

Public Member Functions
subroutine	set_mo_occupation_1 (mo_set, smear, eval_deriv, xas_env, tot_zeff_corr)
	Smearing of the MO occupation with all kind of occupation numbers.
subroutine	set_mo_occupation_2 (mo_array, smear, eval_deriv, tot_zeff_corr)
	Prepare an occupation of alpha and beta MOs following an Aufbau principle, i.e. allowing a change in multiplicity.

Detailed Description

Definition at line 43 of file qs_mo_occupation.F.

Member Function/Subroutine Documentation

set_mo_occupation_1()

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
	)

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	...

Date

17.04.2002 (v1.0), 26.08.2008 (v1.1)

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]

Author

Matthias Krack

Version

1.1

Definition at line 389 of file qs_mo_occupation.F.

Here is the call graph for this function:

set_mo_occupation_2()

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
	)

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

Parameters

mo_array	...
smear	...
eval_deriv	...
tot_zeff_corr	...

Date

25.01.2010 (MK)

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]

Author

Matthias Krack (MK)

Version

1.0

Definition at line 196 of file qs_mo_occupation.F.

Here is the call graph for this function:

---

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

• qs_mo_occupation.F