Routines for low-scaling RPA/GW with imaginary time. More...

Functions/Subroutines
subroutine, public	compute_mat_p_omega (mat_P_omega, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_P_global, matrix_s, ispin, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, weights_cos_tf_t_to_w, tj, tau_tj, e_fermi, eps_filter, alpha, eps_filter_im_time, Eigenval, nmo, num_integ_points, cut_memory, unit_nr, mp2_env, para_env, qs_env, do_kpoints_from_Gamma, index_to_cell_3c, cell_to_index_3c, has_mat_P_blocks, do_ri_sos_laplace_mp2, dbcsr_time, dbcsr_nflop)
	... More...

subroutine, public	zero_mat_p_omega (mat_P_omega)
	... More...

subroutine, public	compute_mat_dm_global (fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, nmo, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm_occ_global, mat_dm_virt_global, matrix_s, ispin, Eigenval, e_fermi, eps_filter, memory_info, unit_nr, jquad, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, qs_env, num_cells_dm, index_to_cell_dm, para_env)
	... More...

subroutine, public	compute_transl_dm (mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, eps_filter, num_cells_dm, index_to_cell_dm, remove_occ, remove_virt, first_jquad)
	... More...

subroutine, public	compute_periodic_dm (mat_dm_global, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, remove_occ, remove_virt, alloc_dm)
	... More...

subroutine, public	init_cell_index_rpa (cell_grid, cell_to_index, index_to_cell, cell)
	... More...

Detailed Description

Routines for low-scaling RPA/GW with imaginary time.

History: 10.2015 created [Jan Wilhelm]

Function/Subroutine Documentation

◆ compute_mat_p_omega()

subroutine, public rpa_im_time::compute_mat_p_omega	(	type(dbcsr_p_type), dimension(:, :), intent(in)	mat_P_omega,
		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)	fm_mo_coeff_occ,
		type(cp_fm_type), intent(in)	fm_mo_coeff_virt,
		type(cp_fm_type), intent(in)	fm_mo_coeff_occ_scaled,
		type(cp_fm_type), intent(in)	fm_mo_coeff_virt_scaled,
		type(dbcsr_p_type), intent(inout)	mat_P_global,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		integer, intent(in)	ispin,
		type(dbt_type), intent(inout)	t_3c_M,
		type(dbt_type), dimension(:, :), intent(inout)	t_3c_O,
		type(hfx_compression_type), dimension(:, :, :), intent(inout)	t_3c_O_compressed,
		type(block_ind_type), dimension(:, :, :), intent(inout)	t_3c_O_ind,
		integer, dimension(:), intent(in)	starts_array_mc,
		integer, dimension(:), intent(in)	ends_array_mc,
		integer, dimension(:), intent(in)	starts_array_mc_block,
		integer, dimension(:), intent(in)	ends_array_mc_block,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_t_to_w,
		real(kind=dp), dimension(:), intent(in), allocatable	tj,
		real(kind=dp), dimension(0:num_integ_points), intent(in)	tau_tj,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), intent(in)	eps_filter,
		real(kind=dp), intent(in)	alpha,
		real(kind=dp), intent(in)	eps_filter_im_time,
		real(kind=dp), dimension(:), intent(in)	Eigenval,
		integer, intent(in)	nmo,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	cut_memory,
		integer, intent(in)	unit_nr,
		type(mp2_type)	mp2_env,
		type(mp_para_env_type), intent(in)	para_env,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	do_kpoints_from_Gamma,
		integer, dimension(:, :), intent(in), allocatable	index_to_cell_3c,
		integer, dimension(:, :, :), intent(in), allocatable	cell_to_index_3c,
		logical, dimension(:, :, :, :, :), intent(inout)	has_mat_P_blocks,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		real(dp), intent(inout)	dbcsr_time,
		integer(int_8), intent(inout)	dbcsr_nflop
	)

...

Parameters

mat_P_omega	...
fm_scaled_dm_occ_tau	...
fm_scaled_dm_virt_tau	...
fm_mo_coeff_occ	...
fm_mo_coeff_virt	...
fm_mo_coeff_occ_scaled	...
fm_mo_coeff_virt_scaled	...
mat_P_global	...
matrix_s	...
ispin	...
t_3c_M	...
t_3c_O	...
t_3c_O_compressed	...
t_3c_O_ind	...
starts_array_mc	...
ends_array_mc	...
starts_array_mc_block	...
ends_array_mc_block	...
weights_cos_tf_t_to_w	...
tj	...
tau_tj	...
e_fermi	...
eps_filter	...
alpha	...
eps_filter_im_time	...
Eigenval	...
nmo	...
num_integ_points	...
cut_memory	...
unit_nr	...
mp2_env	...
para_env	...
qs_env	...
do_kpoints_from_Gamma	...
index_to_cell_3c	...
cell_to_index_3c	...
has_mat_P_blocks	...
do_ri_sos_laplace_mp2	...
dbcsr_time	...
dbcsr_nflop	...

Definition at line 121 of file rpa_im_time.F.

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◆ zero_mat_p_omega()

subroutine, public rpa_im_time::zero_mat_p_omega ( type(dbcsr_p_type), dimension(:, :), intent(in) mat_P_omega )

...

Parameters

mat_P_omega ...

Definition at line 615 of file rpa_im_time.F.

◆ compute_mat_dm_global()

subroutine, public rpa_im_time::compute_mat_dm_global	(	type(cp_fm_type), intent(in)	fm_scaled_dm_occ_tau,
		type(cp_fm_type), intent(in)	fm_scaled_dm_virt_tau,
		real(kind=dp), dimension(0:num_integ_points), intent(in)	tau_tj,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	nmo,
		type(cp_fm_type), intent(in)	fm_mo_coeff_occ,
		type(cp_fm_type), intent(in)	fm_mo_coeff_virt,
		type(cp_fm_type), intent(in)	fm_mo_coeff_occ_scaled,
		type(cp_fm_type), intent(in)	fm_mo_coeff_virt_scaled,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_dm_occ_global,
		type(dbcsr_p_type), dimension(:, :), pointer	mat_dm_virt_global,
		type(dbcsr_p_type), dimension(:), intent(in)	matrix_s,
		integer, intent(in)	ispin,
		real(kind=dp), dimension(:), intent(in)	Eigenval,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), intent(in)	eps_filter,
		logical, intent(in)	memory_info,
		integer, intent(in)	unit_nr,
		integer, intent(in)	jquad,
		logical, intent(in)	do_kpoints_cubic_RPA,
		logical, intent(in)	do_kpoints_from_Gamma,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(out)	num_cells_dm,
		integer, dimension(:, :), pointer	index_to_cell_dm,
		type(mp_para_env_type), intent(in)	para_env
	)

...

Parameters

fm_scaled_dm_occ_tau	...
fm_scaled_dm_virt_tau	...
tau_tj	...
num_integ_points	...
nmo	...
fm_mo_coeff_occ	...
fm_mo_coeff_virt	...
fm_mo_coeff_occ_scaled	...
fm_mo_coeff_virt_scaled	...
mat_dm_occ_global	...
mat_dm_virt_global	...
matrix_s	...
ispin	...
Eigenval	...
e_fermi	...
eps_filter	...
memory_info	...
unit_nr	...
jquad	...
do_kpoints_cubic_RPA	...
do_kpoints_from_Gamma	...
qs_env	...
num_cells_dm	...
index_to_cell_dm	...
para_env	...

Definition at line 658 of file rpa_im_time.F.

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◆ compute_transl_dm()

subroutine, public rpa_im_time::compute_transl_dm	(	type(dbcsr_p_type), dimension(:, :), pointer	mat_dm_global,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ispin,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	jquad,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), intent(in)	tau,
		real(kind=dp), intent(in)	eps_filter,
		integer, intent(out)	num_cells_dm,
		integer, dimension(:, :), pointer	index_to_cell_dm,
		logical, intent(in)	remove_occ,
		logical, intent(in)	remove_virt,
		integer, intent(in)	first_jquad
	)

...

Parameters

mat_dm_global	...
qs_env	...
ispin	...
num_integ_points	...
jquad	...
e_fermi	...
tau	...
eps_filter	...
num_cells_dm	...
index_to_cell_dm	...
remove_occ	...
remove_virt	...
first_jquad	...

Definition at line 1010 of file rpa_im_time.F.

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◆ compute_periodic_dm()

subroutine, public rpa_im_time::compute_periodic_dm	(	type(dbcsr_p_type), dimension(:, :), pointer	mat_dm_global,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ispin,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	jquad,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), intent(in)	tau,
		logical, intent(in)	remove_occ,
		logical, intent(in)	remove_virt,
		logical, intent(in)	alloc_dm
	)

...

Parameters

mat_dm_global	...
qs_env	...
ispin	...
num_integ_points	...
jquad	...
e_fermi	...
tau	...
remove_occ	...
remove_virt	...
alloc_dm	...

Definition at line 1132 of file rpa_im_time.F.

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◆ init_cell_index_rpa()

subroutine, public rpa_im_time::init_cell_index_rpa	(	integer, dimension(3), intent(in)	cell_grid,
		integer, dimension(:, :, :), pointer	cell_to_index,
		integer, dimension(:, :), pointer	index_to_cell,
		type(cell_type), intent(in), pointer	cell
	)

...

Parameters

cell_grid	...
cell_to_index	...
index_to_cell	...
cell	...

Definition at line 1422 of file rpa_im_time.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ compute_mat_p_omega()

◆ zero_mat_p_omega()

◆ compute_mat_dm_global()

◆ compute_transl_dm()

◆ compute_periodic_dm()

◆ init_cell_index_rpa()