qs_tddfpt2_smearing_methods Module Reference

Functions/Subroutines
subroutine, public	tddfpt_smeared_occupation (qs_env, gs_mos, log_unit)
	...
subroutine, public	add_smearing_aterm (qs_env, aop_evects, evects, s_evects, mos_occ, fermia, matrix_s)
	...
subroutine, public	compute_fermib (qs_env, gs_mos, evals)
	...
subroutine, public	deallocate_fermi_params (smeared_occup)
	...
subroutine, public	orthogonalize_smeared_occupation (evects, qs_env, mos_occ, s_c0)
	...

Function/Subroutine Documentation

tddfpt_smeared_occupation()

subroutine, public qs_tddfpt2_smearing_methods::tddfpt_smeared_occupation	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), intent(in), pointer	gs_mos,
		integer, intent(in)	log_unit
	)

...

Parameters

qs_env	...
gs_mos	...
log_unit	...

Definition at line 65 of file qs_tddfpt2_smearing_methods.F.

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add_smearing_aterm()

subroutine, public qs_tddfpt2_smearing_methods::add_smearing_aterm	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), intent(in)	aop_evects,
		type(cp_fm_type), intent(in)	evects,
		type(cp_fm_type), intent(in)	s_evects,
		type(cp_fm_type), intent(in)	mos_occ,
		real(kind=dp), dimension(:), pointer	fermia,
		type(dbcsr_type), pointer	matrix_s
	)

...

Parameters

qs_env	...
Aop_evects	...
evects	...
S_evects	...
mos_occ	...
fermia	...
matrix_s	...

Definition at line 193 of file qs_tddfpt2_smearing_methods.F.

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compute_fermib()

subroutine, public qs_tddfpt2_smearing_methods::compute_fermib	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		real(kind=dp), intent(in)	evals
	)

...

Parameters

qs_env	...
gs_mos	...
evals	...

Definition at line 257 of file qs_tddfpt2_smearing_methods.F.

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deallocate_fermi_params()

subroutine, public qs_tddfpt2_smearing_methods::deallocate_fermi_params

(

type(smeared_type), dimension(:), pointer

smeared_occup

)

...

Parameters

smeared_occup

...

Definition at line 403 of file qs_tddfpt2_smearing_methods.F.

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orthogonalize_smeared_occupation()

subroutine, public qs_tddfpt2_smearing_methods::orthogonalize_smeared_occupation	(	type(cp_fm_type), dimension(:), intent(in)	evects,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	mos_occ,
		type(cp_fm_type), dimension(:), intent(in)	s_c0
	)

...

Parameters

evects	...
qs_env	...
mos_occ	...
S_C0	...

Definition at line 429 of file qs_tddfpt2_smearing_methods.F.

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