Routines to calculate image charge corrections. More...

Functions/Subroutines
subroutine, public	calculate_ic_correction (Eigenval, mat_SinvVSinv, t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, gw_corr_lev_tot, gw_corr_lev_occ, gw_corr_lev_virt, homo, unit_nr, print_ic_values, para_env, do_alpha, do_beta)
	... More...

subroutine, public	apply_ic_corr (Eigenval, Eigenval_scf, ic_corr_list, gw_corr_lev_occ, gw_corr_lev_virt, gw_corr_lev_tot, homo, nmo, unit_nr, do_alpha, do_beta)
	... More...

Detailed Description

Routines to calculate image charge corrections.

Function/Subroutine Documentation

subroutine, public rpa_gw_ic::calculate_ic_correction	(	real(kind=dp), dimension(:), intent(inout)	Eigenval,
		type(dbcsr_type), intent(in), target	mat_SinvVSinv,
		type(dbt_type)	t_3c_overl_nnP_ic,
		type(dbt_type)	t_3c_overl_nnP_ic_reflected,
		integer, intent(in)	gw_corr_lev_tot,
		integer, intent(in)	gw_corr_lev_occ,
		integer, intent(in)	gw_corr_lev_virt,
		integer, intent(in)	homo,
		integer, intent(in)	unit_nr,
		logical, intent(in)	print_ic_values,
		type(mp_para_env_type), intent(in)	para_env,
		logical, intent(in), optional	do_alpha,
		logical, intent(in), optional	do_beta
	)

...

Parameters

Definition at line 53 of file rpa_gw_ic.F.

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subroutine, public rpa_gw_ic::apply_ic_corr	(	real(kind=dp), dimension(:), intent(inout)	Eigenval,
		real(kind=dp), dimension(:), intent(inout)	Eigenval_scf,
		real(kind=dp), dimension(:), intent(in)	ic_corr_list,
		integer, intent(in)	gw_corr_lev_occ,
		integer, intent(in)	gw_corr_lev_virt,
		integer, intent(in)	gw_corr_lev_tot,
		integer, intent(in)	homo,
		integer, intent(in)	nmo,
		integer, intent(in)	unit_nr,
		logical, intent(in), optional	do_alpha,
		logical, intent(in), optional	do_beta
	)

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Parameters

Definition at line 301 of file rpa_gw_ic.F.

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