Routines from paper [Graml2024]. More...

Functions/Subroutines
subroutine, public	gw_calc_large_cell_gamma (qs_env, bs_env)
	Perform GW band structure calculation.

subroutine, public	fm_read (fm, bs_env, mat_name, idx)
	...

subroutine, public	write_matrix (matrix, matrix_index, matrix_name, fm, qs_env)
	...

subroutine, public	fm_write (fm, matrix_index, matrix_name, qs_env)
	...

subroutine, public	g_occ_vir (bs_env, tau, fm_g_gamma, ispin, occ, vir)
	...

subroutine, public	compute_3c_integrals (qs_env, bs_env, t_3c, atoms_ao_1, atoms_ao_2, atoms_ri)
	...

subroutine, public	get_w_mic (bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time)
	...

subroutine, public	compute_fm_chi_gamma_freq (bs_env, fm_chi_gamma_freq, j_w, mat_chi_gamma_tau)
	...

subroutine, public	create_fm_w_mic_time (bs_env, fm_w_mic_time)
	...

subroutine, public	fourier_transform_w_to_t (bs_env, fm_w_mic_time, fm_w_mic_freq_j, j_w)
	...

subroutine, public	multiply_fm_w_mic_time_with_minv_gamma (bs_env, qs_env, fm_w_mic_time)
	...

subroutine, public	fill_fm_sigma_c_gamma_time (fm_sigma_c_gamma_time, bs_env, mat_sigma_pos_tau, mat_sigma_neg_tau)
	...

subroutine, public	delete_unnecessary_files (bs_env)
	...

subroutine, public	compute_qp_energies (bs_env, qs_env, fm_sigma_x_gamma, fm_sigma_c_gamma_time)
	...

Detailed Description

Routines from paper [Graml2024].

History: 01.2026 Maximilian Graml: add more bounds to exploit sparsity in 3c integrals, fixes

Author: Jan Wilhelm

Date: 07.2023

Function/Subroutine Documentation

◆ gw_calc_large_cell_gamma()

subroutine, public gw_large_cell_gamma::gw_calc_large_cell_gamma	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env
	)

Perform GW band structure calculation.

Parameters

qs_env	...
bs_env	...

History

07.2023 created [Jan Wilhelm]

Definition at line 115 of file gw_large_cell_gamma.F.

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◆ fm_read()

subroutine, public gw_large_cell_gamma::fm_read	(	type(cp_fm_type)	fm,
		type(post_scf_bandstructure_type), pointer	bs_env,
		character(len=*)	mat_name,
		integer	idx
	)

...

Parameters

fm	...
bs_env	...
mat_name	...
idx	...

Definition at line 346 of file gw_large_cell_gamma.F.

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◆ write_matrix()

subroutine, public gw_large_cell_gamma::write_matrix	(	type(dbcsr_type)	matrix,
		integer	matrix_index,
		character(len=*)	matrix_name,
		type(cp_fm_type), intent(in), pointer	fm,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

matrix	...
matrix_index	...
matrix_name	...
fm	...
qs_env	...

Definition at line 468 of file gw_large_cell_gamma.F.

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◆ fm_write()

subroutine, public gw_large_cell_gamma::fm_write	(	type(cp_fm_type)	fm,
		integer	matrix_index,
		character(len=*)	matrix_name,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

fm	...
matrix_index	...
matrix_name	...
qs_env	...

Definition at line 498 of file gw_large_cell_gamma.F.

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◆ g_occ_vir()

subroutine, public gw_large_cell_gamma::g_occ_vir	(	type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp)	tau,
		type(cp_fm_type)	fm_g_gamma,
		integer	ispin,
		logical	occ,
		logical	vir
	)

...

Parameters

bs_env	...
tau	...
fm_G_Gamma	...
ispin	...
occ	...
vir	...

Definition at line 551 of file gw_large_cell_gamma.F.

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◆ compute_3c_integrals()

subroutine, public gw_large_cell_gamma::compute_3c_integrals	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(dbt_type)	t_3c,
		integer, dimension(2), optional	atoms_ao_1,
		integer, dimension(2), optional	atoms_ao_2,
		integer, dimension(2), optional	atoms_ri
	)

...

Parameters

qs_env	...
bs_env	...
t_3c	...
atoms_AO_1	...
atoms_AO_2	...
atoms_RI	...

Definition at line 618 of file gw_large_cell_gamma.F.

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◆ get_w_mic()

subroutine, public gw_large_cell_gamma::get_w_mic	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	mat_chi_gamma_tau,
		type(cp_fm_type), dimension(:), allocatable	fm_w_mic_time
	)

...

Parameters

bs_env	...
qs_env	...
mat_chi_Gamma_tau	...
fm_W_MIC_time	...

Definition at line 794 of file gw_large_cell_gamma.F.

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◆ compute_fm_chi_gamma_freq()

subroutine, public gw_large_cell_gamma::compute_fm_chi_gamma_freq	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(cp_fm_type)	fm_chi_gamma_freq,
		integer	j_w,
		type(dbcsr_p_type), dimension(:), pointer	mat_chi_gamma_tau
	)

...

Parameters

bs_env	...
fm_chi_Gamma_freq	...
j_w	...
mat_chi_Gamma_tau	...

Definition at line 1331 of file gw_large_cell_gamma.F.

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◆ create_fm_w_mic_time()

subroutine, public gw_large_cell_gamma::create_fm_w_mic_time	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(cp_fm_type), dimension(:), allocatable	fm_w_mic_time
	)

...

Parameters

bs_env	...
fm_W_MIC_time	...

Definition at line 1572 of file gw_large_cell_gamma.F.

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◆ fourier_transform_w_to_t()

subroutine, public gw_large_cell_gamma::fourier_transform_w_to_t	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(cp_fm_type), dimension(:), allocatable	fm_w_mic_time,
		type(cp_fm_type)	fm_w_mic_freq_j,
		integer	j_w
	)

...

Parameters

bs_env	...
fm_W_MIC_time	...
fm_W_MIC_freq_j	...
j_w	...

Definition at line 1598 of file gw_large_cell_gamma.F.

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◆ multiply_fm_w_mic_time_with_minv_gamma()

subroutine, public gw_large_cell_gamma::multiply_fm_w_mic_time_with_minv_gamma	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:)	fm_w_mic_time
	)

...

Parameters

bs_env	...
qs_env	...
fm_W_MIC_time	...

Definition at line 1634 of file gw_large_cell_gamma.F.

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◆ fill_fm_sigma_c_gamma_time()

subroutine, public gw_large_cell_gamma::fill_fm_sigma_c_gamma_time	(	type(cp_fm_type), dimension(:, :, :), allocatable	fm_sigma_c_gamma_time,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_sigma_pos_tau,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_sigma_neg_tau
	)

...

Parameters

fm_Sigma_c_Gamma_time	...
bs_env	...
mat_Sigma_pos_tau	...
mat_Sigma_neg_tau	...

Definition at line 2260 of file gw_large_cell_gamma.F.

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◆ delete_unnecessary_files()

subroutine, public gw_large_cell_gamma::delete_unnecessary_files ( type(post_scf_bandstructure_type), pointer bs_env )

...

Parameters

bs_env ...

Definition at line 2370 of file gw_large_cell_gamma.F.

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◆ compute_qp_energies()

subroutine, public gw_large_cell_gamma::compute_qp_energies	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), allocatable	fm_sigma_x_gamma,
		type(cp_fm_type), dimension(:, :, :), allocatable	fm_sigma_c_gamma_time
	)

...

Parameters

bs_env	...
qs_env	...
fm_Sigma_x_Gamma	...
fm_Sigma_c_Gamma_time	...

Definition at line 2437 of file gw_large_cell_gamma.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ gw_calc_large_cell_gamma()

◆ fm_read()

◆ write_matrix()

◆ fm_write()

◆ g_occ_vir()

◆ compute_3c_integrals()

◆ get_w_mic()

◆ compute_fm_chi_gamma_freq()

◆ create_fm_w_mic_time()

◆ fourier_transform_w_to_t()

◆ multiply_fm_w_mic_time_with_minv_gamma()

◆ fill_fm_sigma_c_gamma_time()

◆ delete_unnecessary_files()

◆ compute_qp_energies()