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, jb 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	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_gemm, mp2_env)
	...

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	determine_cutoff_indices (eigenval, homo, virtual, homo_red, virt_red, homo_incl, virt_incl, mp2_env)
	Reads cutoffs for BSE from mp2_env and compares to energies in Eigenval to extract reduced homo/virtual and.

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_scf, eigenval, eigenval_reduced, homo, virtual, dimen_ri, unit_nr, bse_lev_virt, homo_red, virt_red, mp2_env)
	Determines indices within the given energy cutoffs and truncates Eigenvalues and matrices.

subroutine, public	reshuffle_eigvec (fm_eigvec, fm_eigvec_reshuffled, homo, virtual, n_exc, do_transpose, unit_nr, mp2_env)
	...

subroutine, public	print_bse_nto_cubes (qs_env, mos, istate, info_approximation, stride, append_cube, print_section)
	Borrowed from the tddfpt module with slight adaptions.

subroutine, public	adapt_bse_input_params (homo, virtual, unit_nr, mp2_env, qs_env)
	Checks BSE input section and adapts them if necessary.

subroutine, public	get_multipoles_mo (fm_multipole_ai_trunc, fm_multipole_ij_trunc, fm_multipole_ab_trunc, qs_env, mo_coeff, rpoint, n_moments, homo_red, virtual_red, context_bse)
	...

subroutine, public	trace_exciton_descr (fm_a, fm_b, fm_c, alpha)
	Computes trace of form Tr{A^T B C} for exciton descriptors.

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 110 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(in)	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(in)	mp2_env
	)

Adds and reorders full matrices with a combined index structure, e.g. adding W_ij,ab to A_ia, jb 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 197 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 456 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_gemm,
		type(mp2_type)	mp2_env
	)

...

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_gemm	...
mp2_env	...

Definition at line 749 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 786 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 851 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 934 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 992 of file bse_util.F.

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◆ determine_cutoff_indices()

subroutine, public bse_util::determine_cutoff_indices	(	real(kind=dp), dimension(:), intent(in)	eigenval,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(out)	homo_red,
		integer, intent(out)	virt_red,
		integer, intent(out)	homo_incl,
		integer, intent(out)	virt_incl,
		type(mp2_type), intent(inout)	mp2_env
	)

Reads cutoffs for BSE from mp2_env and compares to energies in Eigenval to extract reduced homo/virtual and.

Parameters

Eigenval	array (1d) with energies, can be e.g. from GW or DFT
homo	Total number of occupied orbitals
virtual	Total number of unoccupied orbitals
homo_red	Total number of occupied orbitals to include after cutoff
virt_red	Total number of unoccupied orbitals to include after ctuoff
homo_incl	First occupied index to include after cutoff
virt_incl	Last unoccupied index to include after cutoff
mp2_env	...

Definition at line 1125 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_scf,
		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(in)	bse_lev_virt,
		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_scf	...
Eigenval	...
Eigenval_reduced	...
homo	...
virtual	...
dimen_RI	...
unit_nr	...
bse_lev_virt	...
homo_red	...
virt_red	...
mp2_env	...

Definition at line 1204 of file bse_util.F.

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◆ reshuffle_eigvec()

subroutine, public bse_util::reshuffle_eigvec	(	type(cp_fm_type), intent(in)	fm_eigvec,
		type(cp_fm_type), intent(inout)	fm_eigvec_reshuffled,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	n_exc,
		logical, intent(in)	do_transpose,
		integer, intent(in)	unit_nr,
		type(mp2_type), intent(inout)	mp2_env
	)

...

Parameters

fm_eigvec	...
fm_eigvec_reshuffled	...
homo	...
virtual	...
n_exc	...
do_transpose	...
unit_nr	...
mp2_env	...

Definition at line 1349 of file bse_util.F.

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◆ print_bse_nto_cubes()

subroutine, public bse_util::print_bse_nto_cubes	(	type(qs_environment_type), pointer	qs_env,
		type(mo_set_type), dimension(:), intent(in)	mos,
		integer, intent(in)	istate,
		character(len=10)	info_approximation,
		integer, dimension(:), pointer	stride,
		logical, intent(in)	append_cube,
		type(section_vals_type), pointer	print_section
	)

Borrowed from the tddfpt module with slight adaptions.

Parameters

qs_env	...
mos	...
istate	...
info_approximation	...
stride	...
append_cube	...
print_section	...

Definition at line 1423 of file bse_util.F.

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◆ adapt_bse_input_params()

subroutine, public bse_util::adapt_bse_input_params	(	integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	unit_nr,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env
	)

Checks BSE input section and adapts them if necessary.

Parameters

homo	...
virtual	...
unit_nr	...
mp2_env	...
qs_env	...

Definition at line 1519 of file bse_util.F.

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◆ get_multipoles_mo()

subroutine, public bse_util::get_multipoles_mo	(	type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_multipole_ai_trunc,
		type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_multipole_ij_trunc,
		type(cp_fm_type), dimension(:), intent(inout), allocatable	fm_multipole_ab_trunc,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		real(dp), dimension(:), intent(inout), allocatable	rpoint,
		integer, intent(in)	n_moments,
		integer, intent(in)	homo_red,
		integer, intent(in)	virtual_red,
		type(cp_blacs_env_type), pointer	context_bse
	)

...

Parameters

fm_multipole_ai_trunc	...
fm_multipole_ij_trunc	...
fm_multipole_ab_trunc	...
qs_env	...
mo_coeff	...
rpoint	...
n_moments	...
homo_red	...
virtual_red	...
context_BSE	...

Definition at line 1712 of file bse_util.F.

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◆ trace_exciton_descr()

subroutine, public bse_util::trace_exciton_descr	(	type(cp_fm_type), intent(in)	fm_a,
		type(cp_fm_type), intent(in)	fm_b,
		type(cp_fm_type), intent(in)	fm_c,
		real(kind=dp), intent(out)	alpha
	)

Computes trace of form Tr{A^T B C} for exciton descriptors.

Parameters

fm_A	Full Matrix, typically X or Y, in format homo x virtual
fm_B	...
fm_C	...
alpha	...

Definition at line 1892 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()

◆ deallocate_matrices_bse()

◆ comp_eigvec_coeff_bse()

◆ sort_excitations()

◆ estimate_bse_resources()

◆ filter_eigvec_contrib()

◆ determine_cutoff_indices()

◆ truncate_bse_matrices()

◆ reshuffle_eigvec()

◆ print_bse_nto_cubes()

◆ adapt_bse_input_params()

◆ get_multipoles_mo()

◆ trace_exciton_descr()