Main routines for GW + Bethe-Salpeter for computing electronic excitations. More...

Functions/Subroutines
subroutine, public	start_bse_calculation (fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, fm_mat_q_static_bse_gemm, eigenval, eigenval_scf, homo, virtual, dimen_ri, dimen_ri_red, bse_lev_virt, gd_array, color_sub, mp2_env, qs_env, mo_coeff, unit_nr)
	Main subroutine managing BSE calculations.

Detailed Description

Main routines for GW + Bethe-Salpeter for computing electronic excitations.

Function/Subroutine Documentation

subroutine, public bse_main::start_bse_calculation	(	type(cp_fm_type), intent(in)	fm_mat_s_ia_bse,
		type(cp_fm_type), intent(in)	fm_mat_s_ij_bse,
		type(cp_fm_type), intent(in)	fm_mat_s_ab_bse,
		type(cp_fm_type), intent(inout)	fm_mat_q_static_bse_gemm,
		real(kind=dp), dimension(:, :, :), intent(in), allocatable	eigenval,
		real(kind=dp), dimension(:, :, :), intent(in), allocatable	eigenval_scf,
		integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	dimen_ri_red,
		integer, intent(in)	bse_lev_virt,
		type(group_dist_d1_type), intent(in)	gd_array,
		integer, intent(in)	color_sub,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		integer, intent(in)	unit_nr
	)

Main subroutine managing BSE calculations.

Parameters

Definition at line 78 of file bse_main.F.

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