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

Functions/Subroutines
subroutine, public	do_subspace_iterations (b_bar_ijq_bse_local, b_abq_bse_local, b_bar_iaq_bse_local, b_iaq_bse_local, homo, virtual, bse_spin_config, unit_nr, eigenval, para_env, mp2_env)
	...

subroutine, public	fill_local_3c_arrays (fm_mat_s_ab_bse, fm_mat_s, fm_mat_s_bar_ia_bse, fm_mat_s_bar_ij_bse, b_bar_ijq_bse_local, b_abq_bse_local, b_bar_iaq_bse_local, b_iaq_bse_local, dimen_ri, homo, virtual, gd_array, color_sub, para_env)
	...

Detailed Description

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

History: 04.2017 created [Jan Wilhelm] 11.2023 Davidson solver implemented [Maximilian Graml]

Function/Subroutine Documentation

subroutine, public bse_iterative::do_subspace_iterations	(	real(kind=dp), dimension(:, :, :), allocatable	b_bar_ijq_bse_local,
		real(kind=dp), dimension(:, :, :), allocatable	b_abq_bse_local,
		real(kind=dp), dimension(:, :, :), allocatable	b_bar_iaq_bse_local,
		real(kind=dp), dimension(:, :, :), allocatable	b_iaq_bse_local,
		integer	homo,
		integer	virtual,
		integer	bse_spin_config,
		integer	unit_nr,
		real(kind=dp), dimension(:)	eigenval,
		type(mp_para_env_type), intent(in)	para_env,
		type(mp2_type)	mp2_env
	)

...

Parameters

Definition at line 54 of file bse_iterative.F.

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subroutine, public bse_iterative::fill_local_3c_arrays	(	type(cp_fm_type), intent(in)	fm_mat_s_ab_bse,
		type(cp_fm_type), intent(in)	fm_mat_s,
		type(cp_fm_type), intent(in)	fm_mat_s_bar_ia_bse,
		type(cp_fm_type), intent(in)	fm_mat_s_bar_ij_bse,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	b_bar_ijq_bse_local,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	b_abq_bse_local,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	b_bar_iaq_bse_local,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	b_iaq_bse_local,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		type(group_dist_d1_type), intent(in)	gd_array,
		integer, intent(in)	color_sub,
		type(mp_para_env_type), intent(in)	para_env
	)

...

Parameters

Definition at line 1370 of file bse_iterative.F.

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