optbas_opt_utils Module Reference

Functions/Subroutines
subroutine, public	evaluate_optvals (mos, mos_aux_fit, matrix_ks, q, snew, s_inv_orb, fval, energy, s_cond_number)
	...
subroutine, public	fit_mo_coeffs (saux, sauxorb, mos, mosaux)
	...
subroutine, public	optbas_build_neighborlist (qs_env, sab_aux, sab_aux_orb, basis_type)
	rebuilds neighborlist for absis sets

Function/Subroutine Documentation

evaluate_optvals()

subroutine, public optbas_opt_utils::evaluate_optvals	(	type(mo_set_type), dimension(:), intent(in)	mos,
		type(mo_set_type), dimension(:), intent(in)	mos_aux_fit,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_type), pointer	q,
		type(dbcsr_type), pointer	snew,
		type(cp_fm_type), intent(in)	s_inv_orb,
		real(kind=dp)	fval,
		real(kind=dp)	energy,
		real(kind=dp)	s_cond_number
	)

...

Parameters

mos	...
mos_aux_fit	...
matrix_ks	...
Q	...
Snew	...
S_inv_orb	...
fval	...
energy	...
S_cond_number	...

Definition at line 79 of file optbas_opt_utils.F.

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fit_mo_coeffs()

subroutine, public optbas_opt_utils::fit_mo_coeffs	(	type(dbcsr_p_type), dimension(:), pointer	saux,
		type(dbcsr_p_type), dimension(:), pointer	sauxorb,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(mo_set_type), dimension(:), intent(in)	mosaux
	)

...

Parameters

saux	...
sauxorb	...
mos	...
mosaux	...

Definition at line 154 of file optbas_opt_utils.F.

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optbas_build_neighborlist()

subroutine, public optbas_opt_utils::optbas_build_neighborlist	(	type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_orb,
		character(*)	basis_type
	)

rebuilds neighborlist for absis sets

Parameters

qs_env	...
sab_aux	...
sab_aux_orb	...
basis_type	...

History

adapted from kg_build_neighborlist

Definition at line 222 of file optbas_opt_utils.F.

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