Routines treating GW and RPA calculations with kpoints. More...

Functions/Subroutines
subroutine, public	invert_eps_compute_w_and_erpa_kp (dimen_RI, num_integ_points, jquad, nkp, count_ev_sc_GW, para_env, Erpa, tau_tj, tj, wj, weights_cos_tf_w_to_t, wkp_W, do_gw_im_time, do_ri_Sigma_x, do_kpoints_from_Gamma, cfm_mat_Q, ikp_local, mat_P_omega, mat_P_omega_kp, qs_env, eps_filter_im_time, unit_nr, kpoints, fm_mat_Minv_L_kpoints, fm_matrix_L_kpoints, fm_mat_W, fm_mat_RI_global_work, mat_MinvVMinv, fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv)
	... More...

subroutine, public	cp_cfm_power (matrix, threshold, exponent, min_eigval)
	... More...

subroutine, public	get_mat_cell_t_from_mat_gamma (mat_P_omega, qs_env, kpoints, jquad, unit_nr)
	... More...

subroutine, public	real_space_to_kpoint_transform_rpa (real_mat_kp, imag_mat_kp, mat_real_space, kpoints, eps_filter_im_time, real_mat_real_space)
	... More...

subroutine, public	compute_wkp_w (qs_env, wkp_W, wkp_V, kpoints, h_inv, periodic)
	... More...

subroutine, public	cp_cfm_upper_to_full (cfm_mat_Q)
	... More...

subroutine, public	get_bandstruc_and_k_dependent_mos (qs_env, Eigenval_kp)
	... More...

subroutine, public	mat_kp_from_mat_gamma (qs_env, mat_kp, mat_gamma, kpoints, ispin, real_mat_real_space)
	... More...

Detailed Description

Routines treating GW and RPA calculations with kpoints.

History: since 2018 continuous development [J. Wilhelm]

Function/Subroutine Documentation

◆ invert_eps_compute_w_and_erpa_kp()

subroutine, public rpa_gw_kpoints_util::invert_eps_compute_w_and_erpa_kp	(	integer, intent(in)	dimen_RI,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	jquad,
		integer, intent(in)	nkp,
		integer, intent(in)	count_ev_sc_GW,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), intent(inout)	Erpa,
		real(kind=dp), dimension(0:num_integ_points), intent(in)	tau_tj,
		real(kind=dp), dimension(:), intent(in)	tj,
		real(kind=dp), dimension(:), intent(in)	wj,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_w_to_t,
		real(kind=dp), dimension(:), intent(in)	wkp_W,
		logical, intent(in)	do_gw_im_time,
		logical, intent(in)	do_ri_Sigma_x,
		logical, intent(in)	do_kpoints_from_Gamma,
		type(cp_cfm_type), intent(in)	cfm_mat_Q,
		integer, intent(in)	ikp_local,
		type(dbcsr_p_type), dimension(:, :), intent(inout)	mat_P_omega,
		type(dbcsr_p_type), dimension(:, :), intent(inout)	mat_P_omega_kp,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	eps_filter_im_time,
		integer, intent(in)	unit_nr,
		type(kpoint_type), pointer	kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_mat_Minv_L_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_L_kpoints,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_W,
		type(cp_fm_type)	fm_mat_RI_global_work,
		type(dbcsr_p_type), intent(in)	mat_MinvVMinv,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_Minv,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_Minv_Vtrunc_Minv
	)

...

Parameters

dimen_RI	...
num_integ_points	...
jquad	...
nkp	...
count_ev_sc_GW	...
para_env	...
Erpa	...
tau_tj	...
tj	...
wj	...
weights_cos_tf_w_to_t	...
wkp_W	...
do_gw_im_time	...
do_ri_Sigma_x	...
do_kpoints_from_Gamma	...
cfm_mat_Q	...
ikp_local	...
mat_P_omega	...
mat_P_omega_kp	...
qs_env	...
eps_filter_im_time	...
unit_nr	...
kpoints	...
fm_mat_Minv_L_kpoints	...
fm_matrix_L_kpoints	...
fm_mat_W	...
fm_mat_RI_global_work	...
mat_MinvVMinv	...
fm_matrix_Minv	...
fm_matrix_Minv_Vtrunc_Minv	...

Definition at line 128 of file rpa_gw_kpoints_util.F.

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◆ cp_cfm_power()

subroutine, public rpa_gw_kpoints_util::cp_cfm_power	(	type(cp_cfm_type), intent(inout)	matrix,
		real(kind=dp)	threshold,
		real(kind=dp)	exponent,
		real(kind=dp), optional	min_eigval
	)

...

Parameters

matrix	...
threshold	...
exponent	...
min_eigval	...

Definition at line 276 of file rpa_gw_kpoints_util.F.

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◆ get_mat_cell_t_from_mat_gamma()

subroutine, public rpa_gw_kpoints_util::get_mat_cell_t_from_mat_gamma	(	type(dbcsr_p_type), dimension(:), intent(in)	mat_P_omega,
		type(qs_environment_type), pointer	qs_env,
		type(kpoint_type), pointer	kpoints,
		integer, intent(in)	jquad,
		integer, intent(in)	unit_nr
	)

...

Parameters

mat_P_omega	...
qs_env	...
kpoints	...
jquad	...
unit_nr	...

Definition at line 699 of file rpa_gw_kpoints_util.F.

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◆ real_space_to_kpoint_transform_rpa()

subroutine, public rpa_gw_kpoints_util::real_space_to_kpoint_transform_rpa	(	type(dbcsr_p_type), dimension(:), intent(inout)	real_mat_kp,
		type(dbcsr_p_type), dimension(:), intent(inout)	imag_mat_kp,
		type(dbcsr_p_type), dimension(:), intent(inout)	mat_real_space,
		type(kpoint_type), pointer	kpoints,
		real(kind=dp), intent(in)	eps_filter_im_time,
		logical, intent(in), optional	real_mat_real_space
	)

...

Parameters

real_mat_kp	...
imag_mat_kp	...
mat_real_space	...
kpoints	...
eps_filter_im_time	...
real_mat_real_space	...

Definition at line 852 of file rpa_gw_kpoints_util.F.

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◆ compute_wkp_w()

subroutine, public rpa_gw_kpoints_util::compute_wkp_w	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(out), allocatable	wkp_W,
		real(kind=dp), dimension(:), intent(out), allocatable	wkp_V,
		type(kpoint_type), pointer	kpoints,
		real(kind=dp), dimension(3, 3)	h_inv,
		integer, dimension(3)	periodic
	)

...

Parameters

qs_env	...
wkp_W	...
wkp_V	...
kpoints	...
h_inv	...
periodic	...

Definition at line 1271 of file rpa_gw_kpoints_util.F.

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◆ cp_cfm_upper_to_full()

subroutine, public rpa_gw_kpoints_util::cp_cfm_upper_to_full ( type(cp_cfm_type), intent(in) cfm_mat_Q )

...

Parameters

cfm_mat_Q ...

Definition at line 1429 of file rpa_gw_kpoints_util.F.

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◆ get_bandstruc_and_k_dependent_mos()

subroutine, public rpa_gw_kpoints_util::get_bandstruc_and_k_dependent_mos	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :, :), allocatable	Eigenval_kp
	)

...

Parameters

qs_env	...
Eigenval_kp	...

Definition at line 1479 of file rpa_gw_kpoints_util.F.

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◆ mat_kp_from_mat_gamma()

subroutine, public rpa_gw_kpoints_util::mat_kp_from_mat_gamma	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_kp,
		type(dbcsr_type)	mat_gamma,
		type(kpoint_type), pointer	kpoints,
		integer	ispin,
		logical, intent(in), optional	real_mat_real_space
	)

...

Parameters

qs_env	...
mat_kp	...
mat_gamma	...
kpoints	...
ispin	...
real_mat_real_space	...

Definition at line 1752 of file rpa_gw_kpoints_util.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ invert_eps_compute_w_and_erpa_kp()

◆ cp_cfm_power()

◆ get_mat_cell_t_from_mat_gamma()

◆ real_space_to_kpoint_transform_rpa()

◆ compute_wkp_w()

◆ cp_cfm_upper_to_full()

◆ get_bandstruc_and_k_dependent_mos()

◆ mat_kp_from_mat_gamma()