Routines for GW, continuous development [Jan Wilhelm]. More...

Functions/Subroutines
subroutine, public	allocate_matrices_gw_im_time (gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, num_integ_points, unit_nr, RI_blk_sizes, do_ic_model, para_env, fm_mat_W, fm_mat_Q, mo_coeff, t_3c_overl_int_ao_mo, t_3c_O_mo_compressed, t_3c_O_mo_ind, t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, starts_array_mc, ends_array_mc, t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, matrix_s, mat_W, t_3c_overl_int, t_3c_O_compressed, t_3c_O_ind, qs_env)
	... More...

subroutine, public	allocate_matrices_gw (vec_Sigma_c_gw, color_rpa_group, dimen_nm_gw, gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, num_integ_group, num_integ_points, unit_nr, gw_corr_lev_tot, num_fit_points, omega_max_fit, do_minimax_quad, do_periodic, do_ri_Sigma_x, my_do_gw, first_cycle_periodic_correction, a_scaling, Eigenval, tj, vec_omega_fit_gw, vec_Sigma_x_gw, delta_corr, Eigenval_last, Eigenval_scf, vec_W_gw, fm_mat_S_gw, fm_mat_S_gw_work, para_env, mp2_env, kpoints, nkp, nkp_self_energy, do_kpoints_cubic_RPA, do_kpoints_from_Gamma)
	... More...

subroutine, public	deallocate_matrices_gw (fm_mat_S_gw_work, vec_W_gw, vec_Sigma_c_gw, vec_omega_fit_gw, vec_Sigma_x_minus_vxc_gw, Eigenval_last, Eigenval_scf, do_periodic, matrix_berry_re_mo_mo, matrix_berry_im_mo_mo, kpoints, vec_Sigma_x_gw, my_do_gw)
	... More...

subroutine, public	deallocate_matrices_gw_im_time (weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, do_kpoints_cubic_RPA, fm_mat_W, t_3c_overl_int_ao_mo, t_3c_O_mo_compressed, t_3c_O_mo_ind, t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, mat_W, qs_env)
	... More...

subroutine, public	compute_gw_self_energy (vec_Sigma_c_gw, dimen_nm_gw, dimen_RI, gw_corr_lev_occ, gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, num_integ_points, do_bse, do_im_time, do_periodic, first_cycle_periodic_correction, fermi_level_offset, omega, Eigenval, delta_corr, vec_omega_fit_gw, vec_W_gw, wj, fm_mat_Q, fm_mat_Q_static_bse, fm_mat_R_gw, fm_mat_S_gw, fm_mat_S_gw_work, mo_coeff, para_env, para_env_RPA, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, kpoints, qs_env, mp2_env)
	... More...

subroutine, public	get_fermi_level_offset (fermi_level_offset, fermi_level_offset_input, Eigenval, homo)
	... More...

subroutine, public	compute_w_cubic_gw (fm_mat_W, fm_mat_Q, fm_mat_work, dimen_RI, fm_mat_L, num_integ_points, tj, tau_tj, weights_cos_tf_w_to_t, jquad, omega)
	... More...

subroutine, public	compute_qp_energies (vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, homo, nmo, num_fit_points, num_integ_points, unit_nr, do_apply_ic_corr_to_gw, do_im_time, do_periodic, do_ri_Sigma_x, first_cycle_periodic_correction, e_fermi, eps_filter, fermi_level_offset, delta_corr, Eigenval, Eigenval_last, Eigenval_scf, iter_sc_GW0, exit_ev_gw, tau_tj, tj, vec_omega_fit_gw, vec_Sigma_x_gw, ic_corr_list, weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, mo_coeff, fm_mat_W, para_env, para_env_RPA, mat_dm, mat_MinvVMinv, t_3c_O, t_3c_M, t_3c_overl_int_ao_mo, t_3c_O_compressed, t_3c_O_mo_compressed, t_3c_O_ind, t_3c_O_mo_ind, t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_W, matrix_s, kpoints, mp2_env, qs_env, nkp_self_energy, do_kpoints_cubic_RPA, starts_array_mc, ends_array_mc)
	... More...

subroutine, public	continuation_pade (vec_gw_energ, vec_omega_fit_gw, z_value, m_value, vec_Sigma_c_gw, vec_Sigma_x_minus_vxc_gw, Eigenval, Eigenval_scf, n_level_gw, gw_corr_lev_occ, nparam_pade, num_fit_points, crossing_search, homo, fermi_level_offset, do_gw_im_time, print_self_energy, count_ev_sc_GW, vec_gw_dos, dos_lower_bound, dos_precision, ndos, min_level_self_energy, max_level_self_energy, dos_eta, dos_min, dos_max)
	perform analytic continuation with pade approximation More...

subroutine, public	compute_minus_vxc_kpoints (qs_env)
	... More...

subroutine, public	trafo_to_mo_and_kpoints (qs_env, mat_self_energy_ao_ao, vec_Sigma, homo, gw_corr_lev_occ, gw_corr_lev_virt, ispin)
	... More...

Detailed Description

Routines for GW, continuous development [Jan Wilhelm].

History: 03.2019 created [Frederick Stein] 12.2022 added periodic GW routines [Jan Wilhelm]

Function/Subroutine Documentation

◆ allocate_matrices_gw_im_time()

subroutine, public rpa_gw::allocate_matrices_gw_im_time	(	integer, dimension(:), intent(in)	gw_corr_lev_occ,
		integer, dimension(:), intent(in)	gw_corr_lev_virt,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	nmo,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	unit_nr,
		integer, dimension(:), pointer	RI_blk_sizes,
		logical, intent(in)	do_ic_model,
		type(mp_para_env_type), pointer	para_env,
		type(cp_fm_type), dimension(:), intent(out), allocatable	fm_mat_W,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		type(dbt_type)	t_3c_overl_int_ao_mo,
		type(hfx_compression_type), dimension(:), allocatable	t_3c_O_mo_compressed,
		type(two_dim_int_array), dimension(:), intent(out), allocatable	t_3c_O_mo_ind,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_int_gw_RI,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_int_gw_AO,
		integer, dimension(:), intent(in)	starts_array_mc,
		integer, dimension(:), intent(in)	ends_array_mc,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_nnP_ic,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_nnP_ic_reflected,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(dbcsr_type), pointer	mat_W,
		type(dbt_type), dimension(:, :)	t_3c_overl_int,
		type(hfx_compression_type), dimension(:, :, :)	t_3c_O_compressed,
		type(block_ind_type), dimension(:, :, :)	t_3c_O_ind,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

gw_corr_lev_occ	...
gw_corr_lev_virt	...
homo	...
nmo	...
num_integ_points	...
unit_nr	...
RI_blk_sizes	...
do_ic_model	...
para_env	...
fm_mat_W	...
fm_mat_Q	...
mo_coeff	...
t_3c_overl_int_ao_mo	...
t_3c_O_mo_compressed	...
t_3c_O_mo_ind	...
t_3c_overl_int_gw_RI	...
t_3c_overl_int_gw_AO	...
starts_array_mc	...
ends_array_mc	...
t_3c_overl_nnP_ic	...
t_3c_overl_nnP_ic_reflected	...
matrix_s	...
mat_W	...
t_3c_overl_int	...
t_3c_O_compressed	...
t_3c_O_ind	...
qs_env	...

Definition at line 191 of file rpa_gw.F.

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◆ allocate_matrices_gw()

subroutine, public rpa_gw::allocate_matrices_gw	(	complex(kind=dp), dimension(:, :, :, :), intent(out), allocatable	vec_Sigma_c_gw,
		integer, intent(in)	color_rpa_group,
		integer, intent(in)	dimen_nm_gw,
		integer, dimension(:), intent(in)	gw_corr_lev_occ,
		integer, dimension(:), intent(in)	gw_corr_lev_virt,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	nmo,
		integer, intent(in)	num_integ_group,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	unit_nr,
		integer, intent(inout)	gw_corr_lev_tot,
		integer, intent(inout)	num_fit_points,
		real(kind=dp)	omega_max_fit,
		logical, intent(in)	do_minimax_quad,
		logical, intent(in)	do_periodic,
		logical, intent(in)	do_ri_Sigma_x,
		logical, intent(in)	my_do_gw,
		logical, intent(out)	first_cycle_periodic_correction,
		real(kind=dp), intent(in)	a_scaling,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	Eigenval,
		real(kind=dp), dimension(:), intent(in), allocatable	tj,
		real(kind=dp), dimension(:), intent(out), allocatable	vec_omega_fit_gw,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	vec_Sigma_x_gw,
		real(kind=dp), dimension(:), intent(inout), allocatable	delta_corr,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	Eigenval_last,
		real(kind=dp), dimension(:, :, :), intent(out), allocatable	Eigenval_scf,
		real(kind=dp), dimension(:, :), intent(out), allocatable	vec_W_gw,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_S_gw,
		type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_mat_S_gw_work,
		type(mp_para_env_type), pointer	para_env,
		type(mp2_type)	mp2_env,
		type(kpoint_type), pointer	kpoints,
		integer, intent(out)	nkp,
		integer, intent(out)	nkp_self_energy,
		logical, intent(in)	do_kpoints_cubic_RPA,
		logical, intent(in)	do_kpoints_from_Gamma
	)

...

Parameters

vec_Sigma_c_gw	...
color_rpa_group	...
dimen_nm_gw	...
gw_corr_lev_occ	...
gw_corr_lev_virt	...
homo	...
nmo	...
num_integ_group	...
num_integ_points	...
unit_nr	...
gw_corr_lev_tot	...
num_fit_points	...
omega_max_fit	...
do_minimax_quad	...
do_periodic	...
do_ri_Sigma_x	...
my_do_gw	...
first_cycle_periodic_correction	...
a_scaling	...
Eigenval	...
tj	...
vec_omega_fit_gw	...
vec_Sigma_x_gw	...
delta_corr	...
Eigenval_last	...
Eigenval_scf	...
vec_W_gw	...
fm_mat_S_gw	...
fm_mat_S_gw_work	...
para_env	...
mp2_env	...
kpoints	...
nkp	...
nkp_self_energy	...
do_kpoints_cubic_RPA	...
do_kpoints_from_Gamma	...

Definition at line 338 of file rpa_gw.F.

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◆ deallocate_matrices_gw()

subroutine, public rpa_gw::deallocate_matrices_gw	(	type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_mat_S_gw_work,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	vec_W_gw,
		complex(kind=dp), dimension(:, :, :, :), intent(inout), allocatable	vec_Sigma_c_gw,
		real(kind=dp), dimension(:), intent(inout), allocatable	vec_omega_fit_gw,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	vec_Sigma_x_minus_vxc_gw,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	Eigenval_last,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	Eigenval_scf,
		logical, intent(in)	do_periodic,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_re_mo_mo,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_im_mo_mo,
		type(kpoint_type), pointer	kpoints,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	vec_Sigma_x_gw,
		logical, intent(in)	my_do_gw
	)

...

Parameters

fm_mat_S_gw_work	...
vec_W_gw	...
vec_Sigma_c_gw	...
vec_omega_fit_gw	...
vec_Sigma_x_minus_vxc_gw	...
Eigenval_last	...
Eigenval_scf	...
do_periodic	...
matrix_berry_re_mo_mo	...
matrix_berry_im_mo_mo	...
kpoints	...
vec_Sigma_x_gw	...
my_do_gw	...

Definition at line 610 of file rpa_gw.F.

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◆ deallocate_matrices_gw_im_time()

subroutine, public rpa_gw::deallocate_matrices_gw_im_time	(	real(kind=dp), dimension(:, :), intent(inout), allocatable	weights_cos_tf_w_to_t,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	weights_sin_tf_t_to_w,
		logical, intent(in)	do_ic_model,
		logical, intent(in)	do_kpoints_cubic_RPA,
		type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_mat_W,
		type(dbt_type), intent(inout)	t_3c_overl_int_ao_mo,
		type(hfx_compression_type), dimension(:), allocatable	t_3c_O_mo_compressed,
		type(two_dim_int_array), dimension(:), allocatable	t_3c_O_mo_ind,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_int_gw_RI,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_int_gw_AO,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_nnP_ic,
		type(dbt_type), dimension(:), intent(inout), allocatable	t_3c_overl_nnP_ic_reflected,
		type(dbcsr_type), pointer	mat_W,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

weights_cos_tf_w_to_t	...
weights_sin_tf_t_to_w	...
do_ic_model	...
do_kpoints_cubic_RPA	...
fm_mat_W	...
t_3c_overl_int_ao_mo	...
t_3c_O_mo_compressed	...
t_3c_O_mo_ind	...
t_3c_overl_int_gw_RI	...
t_3c_overl_int_gw_AO	...
t_3c_overl_nnP_ic	...
t_3c_overl_nnP_ic_reflected	...
mat_W	...
qs_env	...

Definition at line 683 of file rpa_gw.F.

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◆ compute_gw_self_energy()

subroutine, public rpa_gw::compute_gw_self_energy	(	complex(kind=dp), dimension(:, :, :, :), intent(inout), allocatable	vec_Sigma_c_gw,
		integer, intent(in)	dimen_nm_gw,
		integer, intent(in)	dimen_RI,
		integer, dimension(:), intent(in)	gw_corr_lev_occ,
		integer, dimension(:), intent(in)	gw_corr_lev_virt,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	jquad,
		integer, intent(in)	nmo,
		integer, intent(in)	num_fit_points,
		integer, intent(in)	num_integ_points,
		logical, intent(in)	do_bse,
		logical, intent(in)	do_im_time,
		logical, intent(in)	do_periodic,
		logical, intent(inout)	first_cycle_periodic_correction,
		real(kind=dp), intent(inout)	fermi_level_offset,
		real(kind=dp), intent(inout)	omega,
		real(kind=dp), dimension(:, :), intent(inout)	Eigenval,
		real(kind=dp), dimension(:), intent(inout), allocatable	delta_corr,
		real(kind=dp), dimension(:), intent(in), allocatable	vec_omega_fit_gw,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	vec_W_gw,
		real(kind=dp), dimension(:), intent(in), allocatable	wj,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), intent(in)	fm_mat_Q_static_bse,
		type(cp_fm_type), intent(in)	fm_mat_R_gw,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_S_gw,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_S_gw_work,
		type(cp_fm_type), intent(in)	mo_coeff,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_RPA,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_im_mo_mo,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_re_mo_mo,
		type(kpoint_type), pointer	kpoints,
		type(qs_environment_type), pointer	qs_env,
		type(mp2_type)	mp2_env
	)

...

Parameters

vec_Sigma_c_gw	...
dimen_nm_gw	...
dimen_RI	...
gw_corr_lev_occ	...
gw_corr_lev_virt	...
homo	...
jquad	...
nmo	...
num_fit_points	...
num_integ_points	...
do_bse	...
do_im_time	...
do_periodic	...
first_cycle_periodic_correction	...
fermi_level_offset	...
omega	...
Eigenval	...
delta_corr	...
vec_omega_fit_gw	...
vec_W_gw	...
wj	...
fm_mat_Q	...
fm_mat_Q_static_bse	...
fm_mat_R_gw	...
fm_mat_S_gw	...
fm_mat_S_gw_work	...
mo_coeff	...
para_env	...
para_env_RPA	...
matrix_berry_im_mo_mo	...
matrix_berry_re_mo_mo	...
kpoints	...
qs_env	...
mp2_env	...

Definition at line 802 of file rpa_gw.F.

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◆ get_fermi_level_offset()

subroutine, public rpa_gw::get_fermi_level_offset	(	real(kind=dp), intent(inout)	fermi_level_offset,
		real(kind=dp), intent(in)	fermi_level_offset_input,
		real(kind=dp), dimension(:, :), intent(inout)	Eigenval,
		integer, dimension(:), intent(in)	homo
	)

...

Parameters

fermi_level_offset	...
fermi_level_offset_input	...
Eigenval	...
homo	...

Definition at line 919 of file rpa_gw.F.

◆ compute_w_cubic_gw()

subroutine, public rpa_gw::compute_w_cubic_gw	(	type(cp_fm_type), dimension(:), intent(in)	fm_mat_W,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), intent(in)	fm_mat_work,
		integer, intent(in)	dimen_RI,
		type(cp_fm_type), dimension(:, :), intent(in)	fm_mat_L,
		integer, intent(in)	num_integ_points,
		real(kind=dp), dimension(:), intent(in), allocatable	tj,
		real(kind=dp), dimension(:), intent(in), allocatable	tau_tj,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_w_to_t,
		integer, intent(in)	jquad,
		real(kind=dp), intent(inout)	omega
	)

...

Parameters

fm_mat_W	...
fm_mat_Q	...
fm_mat_work	...
dimen_RI	...
fm_mat_L	...
num_integ_points	...
tj	...
tau_tj	...
weights_cos_tf_w_to_t	...
jquad	...
omega	...

Definition at line 960 of file rpa_gw.F.

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◆ compute_qp_energies()

subroutine, public rpa_gw::compute_qp_energies	(	complex(kind=dp), dimension(:, :, :, :), intent(out)	vec_Sigma_c_gw,
		integer, intent(in)	count_ev_sc_GW,
		integer, dimension(:), intent(in)	gw_corr_lev_occ,
		integer, intent(in)	gw_corr_lev_tot,
		integer, dimension(:), intent(in)	gw_corr_lev_virt,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	nmo,
		integer, intent(in)	num_fit_points,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	unit_nr,
		logical, intent(in)	do_apply_ic_corr_to_gw,
		logical, intent(in)	do_im_time,
		logical, intent(in)	do_periodic,
		logical, intent(in)	do_ri_Sigma_x,
		logical, intent(inout)	first_cycle_periodic_correction,
		real(kind=dp), dimension(:), intent(inout)	e_fermi,
		real(kind=dp), intent(in)	eps_filter,
		real(kind=dp), intent(in)	fermi_level_offset,
		real(kind=dp), dimension(:), intent(inout), allocatable	delta_corr,
		real(kind=dp), dimension(:, :, :), intent(inout)	Eigenval,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	Eigenval_last,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	Eigenval_scf,
		integer, intent(in)	iter_sc_GW0,
		logical, intent(inout)	exit_ev_gw,
		real(kind=dp), dimension(:), intent(inout), allocatable	tau_tj,
		real(kind=dp), dimension(:), intent(inout), allocatable	tj,
		real(kind=dp), dimension(:), intent(inout), allocatable	vec_omega_fit_gw,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	vec_Sigma_x_gw,
		type(one_dim_real_array), dimension(2), intent(in)	ic_corr_list,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_t_to_w,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_sin_tf_t_to_w,
		type(cp_fm_type), intent(in)	fm_mo_coeff_occ_scaled,
		type(cp_fm_type), intent(in)	fm_mo_coeff_virt_scaled,
		type(cp_fm_type), dimension(:), intent(in)	fm_mo_coeff_occ,
		type(cp_fm_type), dimension(:), intent(in)	fm_mo_coeff_virt,
		type(cp_fm_type), intent(in)	fm_scaled_dm_occ_tau,
		type(cp_fm_type), intent(in)	fm_scaled_dm_virt_tau,
		type(cp_fm_type), intent(in)	mo_coeff,
		type(cp_fm_type), dimension(:), intent(in), allocatable	fm_mat_W,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_RPA,
		type(dbcsr_p_type), intent(in)	mat_dm,
		type(dbcsr_p_type), intent(in)	mat_MinvVMinv,
		type(dbt_type), dimension(:, :), allocatable	t_3c_O,
		type(dbt_type)	t_3c_M,
		type(dbt_type)	t_3c_overl_int_ao_mo,
		type(hfx_compression_type), dimension(:, :, :), intent(inout), allocatable	t_3c_O_compressed,
		type(hfx_compression_type), dimension(:)	t_3c_O_mo_compressed,
		type(block_ind_type), dimension(:, :, :), intent(inout), allocatable	t_3c_O_ind,
		type(two_dim_int_array), dimension(:)	t_3c_O_mo_ind,
		type(dbt_type), dimension(:)	t_3c_overl_int_gw_RI,
		type(dbt_type), dimension(:)	t_3c_overl_int_gw_AO,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_im_mo_mo,
		type(dbcsr_p_type), dimension(:), pointer	matrix_berry_re_mo_mo,
		type(dbcsr_type), pointer	mat_W,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(kpoint_type), pointer	kpoints,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	nkp_self_energy,
		logical, intent(in)	do_kpoints_cubic_RPA,
		integer, dimension(:), intent(in)	starts_array_mc,
		integer, dimension(:), intent(in)	ends_array_mc
	)

...

Parameters

vec_Sigma_c_gw	...
count_ev_sc_GW	...
gw_corr_lev_occ	...
gw_corr_lev_tot	...
gw_corr_lev_virt	...
homo	...
nmo	...
num_fit_points	...
num_integ_points	...
unit_nr	...
do_apply_ic_corr_to_gw	...
do_im_time	...
do_periodic	...
do_ri_Sigma_x	...
first_cycle_periodic_correction	...
e_fermi	...
eps_filter	...
fermi_level_offset	...
delta_corr	...
Eigenval	...
Eigenval_last	...
Eigenval_scf	...
iter_sc_GW0	...
exit_ev_gw	...
tau_tj	...
tj	...
vec_omega_fit_gw	...
vec_Sigma_x_gw	...
ic_corr_list	...
weights_cos_tf_t_to_w	...
weights_sin_tf_t_to_w	...
fm_mo_coeff_occ_scaled	...
fm_mo_coeff_virt_scaled	...
fm_mo_coeff_occ	...
fm_mo_coeff_virt	...
fm_scaled_dm_occ_tau	...
fm_scaled_dm_virt_tau	...
mo_coeff	...
fm_mat_W	...
para_env	...
para_env_RPA	...
mat_dm	...
mat_MinvVMinv	...
t_3c_O	...
t_3c_M	...
t_3c_overl_int_ao_mo	...
t_3c_O_compressed	...
t_3c_O_mo_compressed	...
t_3c_O_ind	...
t_3c_O_mo_ind	...
t_3c_overl_int_gw_RI	...
t_3c_overl_int_gw_AO	...
matrix_berry_im_mo_mo	...
matrix_berry_re_mo_mo	...
mat_W	...
matrix_s	...
kpoints	...
mp2_env	...
qs_env	...
nkp_self_energy	...
do_kpoints_cubic_RPA	...
starts_array_mc	...
ends_array_mc	...

Definition at line 1216 of file rpa_gw.F.

◆ continuation_pade()

subroutine, public rpa_gw::continuation_pade	(	real(kind=dp), dimension(:), intent(inout)	vec_gw_energ,
		real(kind=dp), dimension(:), intent(in)	vec_omega_fit_gw,
		real(kind=dp), dimension(:), intent(inout)	z_value,
		real(kind=dp), dimension(:), intent(inout)	m_value,
		complex(kind=dp), dimension(:, :), intent(in)	vec_Sigma_c_gw,
		real(kind=dp), dimension(:), intent(in)	vec_Sigma_x_minus_vxc_gw,
		real(kind=dp), dimension(:), intent(in)	Eigenval,
		real(kind=dp), dimension(:), intent(in)	Eigenval_scf,
		integer, intent(in)	n_level_gw,
		integer, intent(in)	gw_corr_lev_occ,
		integer, intent(in)	nparam_pade,
		integer, intent(in)	num_fit_points,
		integer, intent(in)	crossing_search,
		integer, intent(in)	homo,
		real(kind=dp), intent(in)	fermi_level_offset,
		logical, intent(in)	do_gw_im_time,
		logical, intent(in)	print_self_energy,
		integer, intent(in)	count_ev_sc_GW,
		real(kind=dp), dimension(:), optional, allocatable	vec_gw_dos,
		real(kind=dp), optional	dos_lower_bound,
		real(kind=dp), optional	dos_precision,
		integer, intent(in), optional	ndos,
		integer, intent(in), optional	min_level_self_energy,
		integer, intent(in), optional	max_level_self_energy,
		real(kind=dp), optional	dos_eta,
		integer, intent(in), optional	dos_min,
		integer, intent(in), optional	dos_max
	)

perform analytic continuation with pade approximation

Parameters

vec_gw_energ	real Sigma_c
vec_omega_fit_gw	frequency points for Sigma_c(iomega)
z_value	1/(1-dev)
m_value	derivative of real Sigma_c
vec_Sigma_c_gw	complex Sigma_c(iomega)
vec_Sigma_x_minus_vxc_gw	...
Eigenval	quasiparticle energy during ev self-consistent GW
Eigenval_scf	KS/HF eigenvalue
n_level_gw	...
gw_corr_lev_occ	...
nparam_pade	number of pade parameters
num_fit_points	number of fit points for Sigma_c(iomega)
crossing_search	type ofr cross search to find quasiparticle energies
homo	...
fermi_level_offset	...
do_gw_im_time	...
print_self_energy	...
count_ev_sc_GW	...
vec_gw_dos	...
dos_lower_bound	...
dos_precision	...
ndos	...
min_level_self_energy	...
max_level_self_energy	...
dos_eta	...
dos_min	...
dos_max	...

Definition at line 4292 of file rpa_gw.F.

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◆ compute_minus_vxc_kpoints()

subroutine, public rpa_gw::compute_minus_vxc_kpoints ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

Definition at line 6187 of file rpa_gw.F.

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◆ trafo_to_mo_and_kpoints()

subroutine, public rpa_gw::trafo_to_mo_and_kpoints	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), target	mat_self_energy_ao_ao,
		real(kind=dp), dimension(:, :)	vec_Sigma,
		integer	homo,
		integer	gw_corr_lev_occ,
		integer	gw_corr_lev_virt,
		integer	ispin
	)

...

Parameters

qs_env	...
mat_self_energy_ao_ao	...
vec_Sigma	...
homo	...
gw_corr_lev_occ	...
gw_corr_lev_virt	...
ispin	...

Definition at line 6311 of file rpa_gw.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ allocate_matrices_gw_im_time()

◆ allocate_matrices_gw()

◆ deallocate_matrices_gw()

◆ deallocate_matrices_gw_im_time()

◆ compute_gw_self_energy()

◆ get_fermi_level_offset()

◆ compute_w_cubic_gw()

◆ compute_qp_energies()

◆ continuation_pade()

◆ compute_minus_vxc_kpoints()

◆ trafo_to_mo_and_kpoints()