rpa_im_time Module Reference

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

Functions/Subroutines
subroutine, public	create_propagator_matrix_set (propagator, ntime, matrix_template, index_to_cell)
	Creates the sector-, time-, and cell-resolved propagator matrix set.
subroutine, public	compute_mat_p_omega (mat_p_omega, cfm_mo_coeff, homo, 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, grid, e_fermi, eps_filter, alpha, eps_filter_im_time, eigenval, nmo, 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)
	...
subroutine, public	zero_mat_p_omega (mat_p_omega)
	...
subroutine, public	compute_mat_dm_global (grid, nmo, cfm_mo_coeff, homo, propagator, 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)
	...
subroutine, public	compute_gamma_propagator (propagator, jquad, cfm_mo_coeff, homo, eigenval, nmo, eps_filter, e_fermi, tau, para_env)
	Builds the Gamma-point occupied and virtual propagators.
subroutine, public	compute_transl_dm (propagator, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, eps_filter, num_cells_dm, index_to_cell_dm, sector)
	...
subroutine, public	compute_periodic_dm (propagator, qs_env, ispin, num_integ_points, jquad, e_fermi, tau, sector)
	...
subroutine, public	init_cell_index_rpa (cell_grid, cell_to_index, index_to_cell, cell)
	...

Variables
integer, parameter, public	propagator_sector_occupied = 1
integer, parameter, public	propagator_sector_virtual = 2
integer, parameter, public	propagator_number_of_sectors = 2

Detailed Description

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

History

10.2015 created [Jan Wilhelm]

Function/Subroutine Documentation

create_propagator_matrix_set()

subroutine, public rpa_im_time::create_propagator_matrix_set	(	type(dbcsr_p_type), dimension(:, :, :), pointer	propagator,
		integer, intent(in)	ntime,
		type(dbcsr_type), intent(in)	matrix_template,
		integer, dimension(:, :), intent(in)	index_to_cell )

Creates the sector-, time-, and cell-resolved propagator matrix set.

Parameters

propagator	propagator matrix set to create
ntime	number of time or frequency points
matrix_template	DBCSR matrix template for every matrix
index_to_cell	cell coordinates for the third matrix-set index

Definition at line 96 of file rpa_im_time.F.

Here is the caller graph for this function:

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_cfm_type), intent(in)	cfm_mo_coeff,
		integer, intent(in)	homo,
		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,
		type(time_frequency_grid_type), intent(in)	grid,
		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)	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	...
cfm_mo_coeff	...
homo	...
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	...
grid	...
e_fermi	...
eps_filter	...
alpha	...
eps_filter_im_time	...
Eigenval	...
nmo	...
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 160 of file rpa_im_time.F.

Here is the call graph for this function:

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 653 of file rpa_im_time.F.

Here is the call graph for this function:

compute_mat_dm_global()

subroutine, public rpa_im_time::compute_mat_dm_global	(	type(time_frequency_grid_type), intent(in)	grid,
		integer, intent(in)	nmo,
		type(cp_cfm_type), intent(in)	cfm_mo_coeff,
		integer, intent(in)	homo,
		type(dbcsr_p_type), dimension(:, :, :), intent(inout), pointer	propagator,
		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

grid	...
nmo	...
cfm_mo_coeff	...
homo	...
propagator	...
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 690 of file rpa_im_time.F.

Here is the call graph for this function:

Here is the caller graph for this function:

compute_gamma_propagator()

subroutine, public rpa_im_time::compute_gamma_propagator	(	type(dbcsr_p_type), dimension(:, :, :), intent(inout), pointer	propagator,
		integer, intent(in)	jquad,
		type(cp_cfm_type), intent(in)	cfm_mo_coeff,
		integer, intent(in)	homo,
		real(kind=dp), dimension(:), intent(in)	eigenval,
		integer, intent(in)	nmo,
		real(kind=dp), intent(in)	eps_filter,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), intent(in)	tau,
		type(mp_para_env_type), intent(in)	para_env )

Builds the Gamma-point occupied and virtual propagators.

Parameters

propagator	sector/time/cell propagator matrix set
jquad	time-point index
cfm_mo_coeff	complete MO coefficient matrix
homo	number of occupied orbitals
Eigenval	orbital energies
nmo	number of orbitals
eps_filter	DBCSR filtering threshold
e_fermi	Fermi energy
tau	imaginary time
para_env	parallel environment

Definition at line 794 of file rpa_im_time.F.

Here is the call graph for this function:

Here is the caller graph for this function:

compute_transl_dm()

subroutine, public rpa_im_time::compute_transl_dm	(	type(dbcsr_p_type), dimension(:, :, :), intent(inout), pointer	propagator,
		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,
		integer, intent(in)	sector )

...

Parameters

propagator	...
qs_env	...
ispin	...
num_integ_points	...
jquad	...
e_fermi	...
tau	...
eps_filter	...
num_cells_dm	...
index_to_cell_dm	...
sector	...

Definition at line 988 of file rpa_im_time.F.

Here is the call graph for this function:

Here is the caller graph for this function:

compute_periodic_dm()

subroutine, public rpa_im_time::compute_periodic_dm	(	type(dbcsr_p_type), dimension(:, :, :), intent(inout), pointer	propagator,
		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,
		integer, intent(in)	sector )

...

Parameters

propagator	...
qs_env	...
ispin	...
num_integ_points	...
jquad	...
e_fermi	...
tau	...
sector	...

Definition at line 1092 of file rpa_im_time.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 1377 of file rpa_im_time.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Variable Documentation

propagator_sector_occupied

integer, parameter, public rpa_im_time::propagator_sector_occupied = 1

Definition at line 74 of file rpa_im_time.F.

propagator_sector_virtual

integer, parameter, public rpa_im_time::propagator_sector_virtual = 2

Definition at line 75 of file rpa_im_time.F.

propagator_number_of_sectors

integer, parameter, public rpa_im_time::propagator_number_of_sectors = 2

Definition at line 76 of file rpa_im_time.F.