rpa_util Module Reference

Utility functions for RPA calculations. More...

Functions/Subroutines
subroutine, public	alloc_im_time (qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_points, nspins, fm_mat_Q, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_matrix_Minv_L_kpoints, fm_matrix_L_kpoints, mat_P_global, t_3c_O, matrix_s, kpoints, eps_filter_im_time, cut_memory, nkp, num_cells_dm, num_3c_repl, size_P, ikp_local, index_to_cell_3c, cell_to_index_3c, col_blk_size, do_ic_model, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, do_ri_Sigma_x, my_open_shell, has_mat_P_blocks, wkp_W, cfm_mat_Q, fm_mat_Minv_L_kpoints, fm_mat_L_kpoints, fm_mat_RI_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_M_P_munu_occ, mat_M_P_munu_virt, mat_MinvVMinv, mat_P_omega, mat_P_omega_kp, mat_work, mo_coeff, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
	... More...
subroutine, public	calc_mat_q (fm_mat_S, do_ri_sos_laplace_mp2, first_cycle, iter_sc_GW0, virtual, Eigenval, Eigenval_scf, homo, omega, omega_old, jquad, mm_style, dimen_RI, dimen_ia, alpha, fm_mat_Q, fm_mat_Q_gemm, do_bse, fm_mat_Q_static_bse_gemm, dgemm_counter, num_integ_points)
	... More...
subroutine, public	remove_scaling_factor_rpa (fm_mat_S, virtual, Eigenval_last, homo, omega_old)
	... More...
subroutine, public	calc_fm_mat_s_rpa (fm_mat_S, first_cycle, virtual, Eigenval, homo, omega, omega_old)
	... More...
subroutine, public	q_trace_and_add_unit_matrix (dimen_RI, trace_Qomega, fm_mat_Q, para_env_RPA)
	... More...
subroutine, public	compute_erpa_by_freq_int (dimen_RI, trace_Qomega, fm_mat_Q, para_env_RPA, Erpa, wjquad)
	... More...
subroutine, public	dealloc_im_time (fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, cell_to_index_3c, do_ic_model, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, do_ri_Sigma_x, has_mat_P_blocks, wkp_W, cfm_mat_Q, fm_mat_Minv_L_kpoints, fm_mat_L_kpoints, fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, fm_mat_RI_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_MinvVMinv, mat_P_omega, mat_P_omega_kp, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, mat_work, qs_env)
	... More...
subroutine, public	contract_p_omega_with_mat_l (mat_P_omega, mat_L, mat_work, eps_filter_im_time, fm_mat_work, dimen_RI, dimen_RI_red, fm_mat_L, fm_mat_Q)
	... More...

Detailed Description

Utility functions for RPA calculations.

History

06.2019 Moved from rpa_ri_gpw.F [Frederick Stein]

Function/Subroutine Documentation

alloc_im_time()

subroutine, public rpa_util::alloc_im_time	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	dimen_RI,
		integer, intent(in)	dimen_RI_red,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	nspins,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), dimension(:), allocatable	fm_mo_coeff_occ,
		type(cp_fm_type), dimension(:), allocatable	fm_mo_coeff_virt,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_Minv_L_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_L_kpoints,
		type(dbcsr_p_type), intent(in)	mat_P_global,
		type(dbt_type), dimension(:, :), intent(inout), allocatable	t_3c_O,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(kpoint_type), pointer	kpoints,
		real(kind=dp), intent(in)	eps_filter_im_time,
		integer, intent(in)	cut_memory,
		integer, intent(out)	nkp,
		integer, intent(out)	num_cells_dm,
		integer, intent(out)	num_3c_repl,
		integer, intent(out)	size_P,
		integer, intent(out)	ikp_local,
		integer, dimension(:, :), intent(out), allocatable	index_to_cell_3c,
		integer, dimension(:, :, :), intent(out), allocatable	cell_to_index_3c,
		integer, dimension(:), pointer	col_blk_size,
		logical, intent(in)	do_ic_model,
		logical, intent(in)	do_kpoints_cubic_RPA,
		logical, intent(in)	do_kpoints_from_Gamma,
		logical, intent(in)	do_ri_Sigma_x,
		logical, intent(in)	my_open_shell,
		logical, dimension(:, :, :, :, :), intent(out), allocatable	has_mat_P_blocks,
		real(kind=dp), dimension(:), intent(out), allocatable	wkp_W,
		type(cp_cfm_type), intent(out)	cfm_mat_Q,
		type(cp_fm_type), dimension(:, :), allocatable	fm_mat_Minv_L_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_mat_L_kpoints,
		type(cp_fm_type), intent(out)	fm_mat_RI_global_work,
		type(cp_fm_type), intent(out)	fm_mat_work,
		type(cp_fm_type), intent(out)	fm_mo_coeff_occ_scaled,
		type(cp_fm_type), intent(out)	fm_mo_coeff_virt_scaled,
		type(dbcsr_p_type), intent(out)	mat_dm,
		type(dbcsr_p_type), intent(out)	mat_L,
		type(dbcsr_p_type), intent(out)	mat_M_P_munu_occ,
		type(dbcsr_p_type), intent(out)	mat_M_P_munu_virt,
		type(dbcsr_p_type), intent(out)	mat_MinvVMinv,
		type(dbcsr_p_type), dimension(:, :, :), allocatable	mat_P_omega,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_P_omega_kp,
		type(dbcsr_type), pointer	mat_work,
		type(cp_fm_type), dimension(:), intent(in)	mo_coeff,
		type(cp_fm_type), intent(out)	fm_scaled_dm_occ_tau,
		type(cp_fm_type), intent(out)	fm_scaled_dm_virt_tau,
		integer, dimension(:), intent(in)	homo,
		integer, intent(in)	nmo
	)

...

Parameters

qs_env	...
para_env	...
dimen_RI	...
dimen_RI_red	...
num_integ_points	...
nspins	...
fm_mat_Q	...
fm_mo_coeff_occ	...
fm_mo_coeff_virt	...
fm_matrix_Minv_L_kpoints	...
fm_matrix_L_kpoints	...
mat_P_global	...
t_3c_O	...
matrix_s	...
kpoints	...
eps_filter_im_time	...
cut_memory	...
nkp	...
num_cells_dm	...
num_3c_repl	...
size_P	...
ikp_local	...
index_to_cell_3c	...
cell_to_index_3c	...
col_blk_size	...
do_ic_model	...
do_kpoints_cubic_RPA	...
do_kpoints_from_Gamma	...
do_ri_Sigma_x	...
my_open_shell	...
has_mat_P_blocks	...
wkp_W	...
cfm_mat_Q	...
fm_mat_Minv_L_kpoints	...
fm_mat_L_kpoints	...
fm_mat_RI_global_work	...
fm_mat_work	...
fm_mo_coeff_occ_scaled	...
fm_mo_coeff_virt_scaled	...
mat_dm	...
mat_L	...
mat_M_P_munu_occ	...
mat_M_P_munu_virt	...
mat_MinvVMinv	...
mat_P_omega	...
mat_P_omega_kp	...
mat_work	...
mo_coeff	...
fm_scaled_dm_occ_tau	...
fm_scaled_dm_virt_tau	...
homo	...
nmo	...

Definition at line 130 of file rpa_util.F.

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calc_mat_q()

subroutine, public rpa_util::calc_mat_q	(	type(cp_fm_type), intent(in)	fm_mat_S,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		logical, intent(in)	first_cycle,
		integer, intent(in)	iter_sc_GW0,
		integer, intent(in)	virtual,
		real(kind=dp), dimension(:), intent(in)	Eigenval,
		real(kind=dp), dimension(:), intent(in)	Eigenval_scf,
		integer, intent(in)	homo,
		real(kind=dp), intent(in)	omega,
		real(kind=dp), intent(in)	omega_old,
		integer, intent(in)	jquad,
		integer, intent(in)	mm_style,
		integer, intent(in)	dimen_RI,
		integer, intent(in)	dimen_ia,
		real(kind=dp), intent(in)	alpha,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), intent(in)	fm_mat_Q_gemm,
		logical, intent(in)	do_bse,
		type(cp_fm_type), intent(in)	fm_mat_Q_static_bse_gemm,
		type(dgemm_counter_type), intent(inout)	dgemm_counter,
		integer, intent(in)	num_integ_points
	)

...

Parameters

fm_mat_S	...
do_ri_sos_laplace_mp2	...
first_cycle	...
iter_sc_GW0	...
virtual	...
Eigenval	...
Eigenval_scf	...
homo	...
omega	...
omega_old	...
jquad	...
mm_style	...
dimen_RI	...
dimen_ia	...
alpha	...
fm_mat_Q	...
fm_mat_Q_gemm	...
do_bse	...
fm_mat_Q_static_bse_gemm	...
dgemm_counter	...
num_integ_points	...

Definition at line 658 of file rpa_util.F.

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remove_scaling_factor_rpa()

subroutine, public rpa_util::remove_scaling_factor_rpa	(	type(cp_fm_type), intent(in)	fm_mat_S,
		integer, intent(in)	virtual,
		real(kind=dp), dimension(:), intent(in)	Eigenval_last,
		integer, intent(in)	homo,
		real(kind=dp), intent(in)	omega_old
	)

...

Parameters

fm_mat_S	...
virtual	...
Eigenval_last	...
homo	...
omega_old	...

Definition at line 715 of file rpa_util.F.

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calc_fm_mat_s_rpa()

subroutine, public rpa_util::calc_fm_mat_s_rpa	(	type(cp_fm_type), intent(in)	fm_mat_S,
		logical, intent(in)	first_cycle,
		integer, intent(in)	virtual,
		real(kind=dp), dimension(:), intent(in)	Eigenval,
		integer, intent(in)	homo,
		real(kind=dp), intent(in)	omega,
		real(kind=dp), intent(in)	omega_old
	)

...

Parameters

fm_mat_S	...
first_cycle	...
virtual	...
Eigenval	...
homo	...
omega	...
omega_old	...

Definition at line 764 of file rpa_util.F.

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q_trace_and_add_unit_matrix()

subroutine, public rpa_util::q_trace_and_add_unit_matrix	(	integer, intent(in)	dimen_RI,
		real(kind=dp), dimension(dimen_ri), intent(out)	trace_Qomega,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(mp_para_env_type), intent(in)	para_env_RPA
	)

...

Parameters

dimen_RI	...
trace_Qomega	...
fm_mat_Q	...
para_env_RPA	...

Definition at line 883 of file rpa_util.F.

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compute_erpa_by_freq_int()

subroutine, public rpa_util::compute_erpa_by_freq_int	(	integer, intent(in)	dimen_RI,
		real(kind=dp), dimension(dimen_ri), intent(in)	trace_Qomega,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(mp_para_env_type), intent(in)	para_env_RPA,
		real(kind=dp), intent(inout)	Erpa,
		real(kind=dp), intent(in)	wjquad
	)

...

Parameters

dimen_RI	...
trace_Qomega	...
fm_mat_Q	...
para_env_RPA	...
Erpa	...
wjquad	...

Definition at line 933 of file rpa_util.F.

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dealloc_im_time()

subroutine, public rpa_util::dealloc_im_time	(	type(cp_fm_type), dimension(:), intent(inout)	fm_mo_coeff_occ,
		type(cp_fm_type), dimension(:), intent(inout)	fm_mo_coeff_virt,
		type(cp_fm_type), intent(inout)	fm_scaled_dm_occ_tau,
		type(cp_fm_type), intent(inout)	fm_scaled_dm_virt_tau,
		integer, dimension(:, :), intent(inout), allocatable	index_to_cell_3c,
		integer, dimension(:, :, :), intent(inout), allocatable	cell_to_index_3c,
		logical, intent(in)	do_ic_model,
		logical, intent(in)	do_kpoints_cubic_RPA,
		logical, intent(in)	do_kpoints_from_Gamma,
		logical, intent(in)	do_ri_Sigma_x,
		logical, dimension(:, :, :, :, :), intent(inout), allocatable	has_mat_P_blocks,
		real(kind=dp), dimension(:), intent(inout), allocatable	wkp_W,
		type(cp_cfm_type), intent(inout)	cfm_mat_Q,
		type(cp_fm_type), dimension(:, :), allocatable	fm_mat_Minv_L_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_mat_L_kpoints,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_Minv,
		type(cp_fm_type), dimension(:, :), allocatable	fm_matrix_Minv_Vtrunc_Minv,
		type(cp_fm_type), intent(inout)	fm_mat_RI_global_work,
		type(cp_fm_type), intent(inout)	fm_mat_work,
		type(cp_fm_type), intent(inout)	fm_mo_coeff_occ_scaled,
		type(cp_fm_type), intent(inout)	fm_mo_coeff_virt_scaled,
		type(dbcsr_p_type), intent(inout)	mat_dm,
		type(dbcsr_p_type), intent(inout)	mat_L,
		type(dbcsr_p_type), intent(inout)	mat_MinvVMinv,
		type(dbcsr_p_type), dimension(:, :, :), intent(inout), allocatable	mat_P_omega,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_P_omega_kp,
		type(dbt_type)	t_3c_M,
		type(dbt_type), dimension(:, :), allocatable	t_3c_O,
		type(hfx_compression_type), dimension(:, :, :), intent(inout), allocatable	t_3c_O_compressed,
		type(block_ind_type), dimension(:, :, :), intent(inout), allocatable	t_3c_O_ind,
		type(dbcsr_type), pointer	mat_work,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

fm_mo_coeff_occ	...
fm_mo_coeff_virt	...
fm_scaled_dm_occ_tau	...
fm_scaled_dm_virt_tau	...
index_to_cell_3c	...
cell_to_index_3c	...
do_ic_model	...
do_kpoints_cubic_RPA	...
do_kpoints_from_Gamma	...
do_ri_Sigma_x	...
has_mat_P_blocks	...
wkp_W	...
cfm_mat_Q	...
fm_mat_Minv_L_kpoints	...
fm_mat_L_kpoints	...
fm_matrix_Minv	...
fm_matrix_Minv_Vtrunc_Minv	...
fm_mat_RI_global_work	...
fm_mat_work	...
fm_mo_coeff_occ_scaled	...
fm_mo_coeff_virt_scaled	...
mat_dm	...
mat_L	...
mat_MinvVMinv	...
mat_P_omega	...
mat_P_omega_kp	...
t_3c_M	...
t_3c_O	...
t_3c_O_compressed	...
t_3c_O_ind	...
mat_work	...
qs_env	...

Definition at line 1109 of file rpa_util.F.

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contract_p_omega_with_mat_l()

subroutine, public rpa_util::contract_p_omega_with_mat_l	(	type(dbcsr_type), pointer	mat_P_omega,
		type(dbcsr_type), pointer	mat_L,
		type(dbcsr_type), pointer	mat_work,
		real(kind=dp), intent(in)	eps_filter_im_time,
		type(cp_fm_type), intent(in)	fm_mat_work,
		integer, intent(in)	dimen_RI,
		integer, intent(in)	dimen_RI_red,
		type(cp_fm_type), intent(in)	fm_mat_L,
		type(cp_fm_type), intent(in)	fm_mat_Q
	)

...

Parameters

mat_P_omega	...
mat_L	...
mat_work	...
eps_filter_im_time	...
fm_mat_work	...
dimen_RI	...
dimen_RI_red	...
fm_mat_L	...
fm_mat_Q	...

Definition at line 1269 of file rpa_util.F.

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