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

Functions/Subroutines
subroutine, public	mult_b_with_w (fm_mat_s_ij_bse, fm_mat_s_ia_bse, fm_mat_s_bar_ia_bse, fm_mat_s_bar_ij_bse, fm_mat_q_static_bse_gemm, dimen_ri, homo, virtual)
	Multiplies B-matrix (RI-3c-Integrals) with W (screening) to obtain \bar{B}.

subroutine, public	fm_general_add_bse (fm_out, fm_in, beta, nrow_secidx_in, ncol_secidx_in, nrow_secidx_out, ncol_secidx_out, unit_nr, reordering, mp2_env)
	Adds and reorders full matrices with a combined index structure, e.g. adding W_ij,ab to A_ia, which needs MPI communication.

subroutine, public	truncate_fm (fm_out, fm_in, ncol_in, nrow_out, ncol_out, unit_nr, mp2_env, nrow_offset, ncol_offset)
	Routine for truncating a full matrix as given by the energy cutoffs in the input file. Logic: Matrices have some dimension dimen_RI x nrow_inncol_in for the incoming (untruncated) matrix and dimen_RI x nrow_outncol_out for the truncated matrix. The truncation is done by resorting the indices via parallel communication.

subroutine, public	fm_write_thresh (fm, thresh, header, unit_nr, abs_vals)
	Debug function to write elements of a full matrix to file, if they are larger than a given threshold.

subroutine, public	print_bse_start_flag (bse_tda, bse_abba, unit_nr)
	...

subroutine, public	deallocate_matrices_bse (fm_mat_s_bar_ia_bse, fm_mat_s_bar_ij_bse, fm_mat_s_trunc, fm_mat_s_ij_trunc, fm_mat_s_ab_trunc, fm_mat_q_static_bse, fm_mat_q_static_bse_gemm)
	...

subroutine, public	comp_eigvec_coeff_bse (fm_work, eig_vals, beta, gamma, do_transpose)
	Routine for computing the coefficients of the eigenvectors of the BSE matrix from a multiplication with the eigenvalues.

subroutine, public	sort_excitations (idx_prim, idx_sec, eigvec_entries)
	...

subroutine, public	estimate_bse_resources (homo_red, virtual_red, unit_nr, bse_abba, para_env, diag_runtime_est)
	Roughly estimates the needed runtime and memory during the BSE run.

subroutine, public	filter_eigvec_contrib (fm_eigvec, idx_homo, idx_virt, eigvec_entries, i_exc, virtual, num_entries, mp2_env)
	Filters eigenvector entries above a given threshold to describe excitations in the singleparticle basis.

subroutine, public	truncate_bse_matrices (fm_mat_s_ia_bse, fm_mat_s_ij_bse, fm_mat_s_ab_bse, fm_mat_s_trunc, fm_mat_s_ij_trunc, fm_mat_s_ab_trunc, eigenval, eigenval_reduced, homo, virtual, dimen_ri, unit_nr, homo_red, virt_red, mp2_env)
	Determines indices within the given energy cutoffs and truncates Eigenvalues and matrices.

Detailed Description

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

History: 11.2023 created [Maximilian Graml]

Function/Subroutine Documentation

◆ mult_b_with_w()

subroutine, public bse_util::mult_b_with_w	(	type(cp_fm_type), intent(in)	fm_mat_s_ij_bse,
		type(cp_fm_type), intent(in)	fm_mat_s_ia_bse,
		type(cp_fm_type), intent(out)	fm_mat_s_bar_ia_bse,
		type(cp_fm_type), intent(out)	fm_mat_s_bar_ij_bse,
		type(cp_fm_type), intent(in)	fm_mat_q_static_bse_gemm,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	homo,
		integer, intent(in)	virtual
	)

Multiplies B-matrix (RI-3c-Integrals) with W (screening) to obtain \bar{B}.

Parameters

fm_mat_S_ij_bse	...
fm_mat_S_ia_bse	...
fm_mat_S_bar_ia_bse	...
fm_mat_S_bar_ij_bse	...
fm_mat_Q_static_bse_gemm	...
dimen_RI	...
homo	...
virtual	...

Definition at line 64 of file bse_util.F.

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◆ fm_general_add_bse()

subroutine, public bse_util::fm_general_add_bse	(	type(cp_fm_type), intent(inout)	fm_out,
		type(cp_fm_type), intent(inout)	fm_in,
		real(kind=dp)	beta,
		integer, intent(in)	nrow_secidx_in,
		integer, intent(in)	ncol_secidx_in,
		integer, intent(in)	nrow_secidx_out,
		integer, intent(in)	ncol_secidx_out,
		integer	unit_nr,
		integer, dimension(4)	reordering,
		type(mp2_type), intent(inout)	mp2_env
	)

Adds and reorders full matrices with a combined index structure, e.g. adding W_ij,ab to A_ia, which needs MPI communication.

Parameters

fm_out	...
fm_in	...
beta	...
nrow_secidx_in	...
ncol_secidx_in	...
nrow_secidx_out	...
ncol_secidx_out	...
unit_nr	...
reordering	...
mp2_env	...

Definition at line 149 of file bse_util.F.

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◆ truncate_fm()

subroutine, public bse_util::truncate_fm	(	type(cp_fm_type), intent(inout)	fm_out,
		type(cp_fm_type), intent(in)	fm_in,
		integer	ncol_in,
		integer	nrow_out,
		integer	ncol_out,
		integer	unit_nr,
		type(mp2_type), intent(inout)	mp2_env,
		integer, intent(in), optional	nrow_offset,
		integer, intent(in), optional	ncol_offset
	)

Routine for truncating a full matrix as given by the energy cutoffs in the input file. Logic: Matrices have some dimension dimen_RI x nrow_in*ncol_in for the incoming (untruncated) matrix and dimen_RI x nrow_out*ncol_out for the truncated matrix. The truncation is done by resorting the indices via parallel communication.

Parameters

fm_out	...
fm_in	...
ncol_in	...
nrow_out	...
ncol_out	...
unit_nr	...
mp2_env	...
nrow_offset	...
ncol_offset	...

Definition at line 419 of file bse_util.F.

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◆ fm_write_thresh()

subroutine, public bse_util::fm_write_thresh	(	type(cp_fm_type), intent(in)	fm,
		real(kind=dp), intent(in)	thresh,
		character(len=*), intent(in)	header,
		integer, intent(in)	unit_nr,
		logical, optional	abs_vals
	)

Debug function to write elements of a full matrix to file, if they are larger than a given threshold.

Parameters

fm	...
thresh	...
header	...
unit_nr	...
abs_vals	...

Definition at line 721 of file bse_util.F.

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◆ print_bse_start_flag()

subroutine, public bse_util::print_bse_start_flag	(	logical, intent(in)	bse_tda,
		logical, intent(in)	bse_abba,
		integer, intent(in)	unit_nr
	)

...

Parameters

bse_tda	...
bse_abba	...
unit_nr	...

Definition at line 787 of file bse_util.F.

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◆ deallocate_matrices_bse()

subroutine, public bse_util::deallocate_matrices_bse	(	type(cp_fm_type), intent(inout)	fm_mat_s_bar_ia_bse,
		type(cp_fm_type), intent(inout)	fm_mat_s_bar_ij_bse,
		type(cp_fm_type), intent(inout)	fm_mat_s_trunc,
		type(cp_fm_type), intent(inout)	fm_mat_s_ij_trunc,
		type(cp_fm_type), intent(inout)	fm_mat_s_ab_trunc,
		type(cp_fm_type), intent(inout)	fm_mat_q_static_bse,
		type(cp_fm_type), intent(inout)	fm_mat_q_static_bse_gemm
	)

...

Parameters

fm_mat_S_bar_ia_bse	...
fm_mat_S_bar_ij_bse	...
fm_mat_S_trunc	...
fm_mat_S_ij_trunc	...
fm_mat_S_ab_trunc	...
fm_mat_Q_static_bse	...
fm_mat_Q_static_bse_gemm	...

Definition at line 830 of file bse_util.F.

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◆ comp_eigvec_coeff_bse()

subroutine, public bse_util::comp_eigvec_coeff_bse	(	type(cp_fm_type), intent(inout)	fm_work,
		real(kind=dp), dimension(:), intent(in), allocatable	eig_vals,
		real(kind=dp), intent(in)	beta,
		real(kind=dp), intent(in), optional	gamma,
		logical, intent(in), optional	do_transpose
	)

Routine for computing the coefficients of the eigenvectors of the BSE matrix from a multiplication with the eigenvalues.

Parameters

fm_work	...
eig_vals	...
beta	...
gamma	...
do_transpose	...

Definition at line 864 of file bse_util.F.

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◆ sort_excitations()

subroutine, public bse_util::sort_excitations	(	integer, dimension(:), allocatable	idx_prim,
		integer, dimension(:), allocatable	idx_sec,
		real(kind=dp), dimension(:), allocatable	eigvec_entries
	)

...

Parameters

idx_prim	...
idx_sec	...
eigvec_entries	...

Definition at line 929 of file bse_util.F.

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◆ estimate_bse_resources()

subroutine, public bse_util::estimate_bse_resources	(	integer	homo_red,
		integer	virtual_red,
		integer	unit_nr,
		logical	bse_abba,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp)	diag_runtime_est
	)

Roughly estimates the needed runtime and memory during the BSE run.

Parameters

homo_red	...
virtual_red	...
unit_nr	...
bse_abba	...
para_env	...
diag_runtime_est	...

Definition at line 1012 of file bse_util.F.

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◆ filter_eigvec_contrib()

subroutine, public bse_util::filter_eigvec_contrib	(	type(cp_fm_type), intent(in)	fm_eigvec,
		integer, dimension(:), allocatable	idx_homo,
		integer, dimension(:), allocatable	idx_virt,
		real(kind=dp), dimension(:), allocatable	eigvec_entries,
		integer	i_exc,
		integer	virtual,
		integer	num_entries,
		type(mp2_type), intent(inout)	mp2_env
	)

Filters eigenvector entries above a given threshold to describe excitations in the singleparticle basis.

Parameters

fm_eigvec	...
idx_homo	...
idx_virt	...
eigvec_entries	...
i_exc	...
virtual	...
num_entries	...
mp2_env	...

Definition at line 1063 of file bse_util.F.

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◆ truncate_bse_matrices()

subroutine, public bse_util::truncate_bse_matrices	(	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_s_trunc,
		type(cp_fm_type), intent(inout)	fm_mat_s_ij_trunc,
		type(cp_fm_type), intent(inout)	fm_mat_s_ab_trunc,
		real(kind=dp), dimension(:)	eigenval,
		real(kind=dp), dimension(:), allocatable	eigenval_reduced,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	dimen_ri,
		integer, intent(in)	unit_nr,
		integer, intent(out)	homo_red,
		integer, intent(out)	virt_red,
		type(mp2_type), intent(inout)	mp2_env
	)

Determines indices within the given energy cutoffs and truncates Eigenvalues and matrices.

Parameters

fm_mat_S_ia_bse	...
fm_mat_S_ij_bse	...
fm_mat_S_ab_bse	...
fm_mat_S_trunc	...
fm_mat_S_ij_trunc	...
fm_mat_S_ab_trunc	...
Eigenval	...
Eigenval_reduced	...
homo	...
virtual	...
dimen_RI	...
unit_nr	...
homo_red	...
virt_red	...
mp2_env	...

Definition at line 1202 of file bse_util.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ mult_b_with_w()

◆ fm_general_add_bse()

◆ truncate_fm()

◆ fm_write_thresh()

◆ print_bse_start_flag()

◆ deallocate_matrices_bse()

◆ comp_eigvec_coeff_bse()

◆ sort_excitations()

◆ estimate_bse_resources()

◆ filter_eigvec_contrib()

◆ truncate_bse_matrices()