Routines to calculate frequency and time grids (integration points and weights) for correlation methods. More...

Functions/Subroutines
subroutine, public	get_minimax_grid (para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, do_ri_sos_laplace_mp2, do_print, tau_tj, tau_wj, qs_env, do_gw_im_time, do_kpoints_cubic_rpa, e_fermi, tj, wj, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, regularization)
	...

subroutine, public	get_clenshaw_grid (para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, ext_scaling, a_scaling, tj, wj)
	...

subroutine, public	get_l_sq_wghts_cos_tf_t_to_w (num_integ_points, tau_tj, weights_cos_tf_t_to_w, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	Calculate integration weights for the tau grid (in dependency of the omega node)

subroutine, public	get_l_sq_wghts_sin_tf_t_to_w (num_integ_points, tau_tj, weights_sin_tf_t_to_w, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	Calculate integration weights for the tau grid (in dependency of the omega node)

subroutine, public	test_least_square_ft (nr, iw)
	test the singular value decomposition for the computation of integration weights for the Fourier transform between time and frequency grid in cubic-scaling RPA

subroutine, public	get_l_sq_wghts_cos_tf_w_to_t (num_integ_points, tau_tj, weights_cos_tf_w_to_t, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	...

subroutine, public	init_greenx_grids (qs_env, para_env, homo, eigenval, do_ri_sos_laplace_mp2, do_kpoints_cubic_rpa, emin, emax, e_fermi)
	returns minimal and maximal energy values for the E_range for the minimax grid selection

Detailed Description

Routines to calculate frequency and time grids (integration points and weights) for correlation methods.

History: 05.2019 Refactored from rpa_ri_gpw [Frederick Stein]

Function/Subroutine Documentation

◆ get_minimax_grid()

subroutine, public mp2_grids::get_minimax_grid	(	type(mp_para_env_type), intent(in)	para_env,
		integer, intent(in)	unit_nr,
		integer, dimension(:), intent(in)	homo,
		real(kind=dp), dimension(:, :, :), intent(in)	eigenval,
		integer, intent(in)	num_integ_points,
		logical, intent(in)	do_im_time,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		logical, intent(in)	do_print,
		real(kind=dp), dimension(:), intent(out), allocatable	tau_tj,
		real(kind=dp), dimension(:), intent(out), allocatable	tau_wj,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	do_gw_im_time,
		logical, intent(in)	do_kpoints_cubic_rpa,
		real(kind=dp), intent(out)	e_fermi,
		real(kind=dp), dimension(:), intent(inout), allocatable	tj,
		real(kind=dp), dimension(:), intent(inout), allocatable	wj,
		real(kind=dp), dimension(:, :), intent(out), allocatable	weights_cos_tf_t_to_w,
		real(kind=dp), dimension(:, :), intent(out), allocatable	weights_cos_tf_w_to_t,
		real(kind=dp), dimension(:, :), intent(out), allocatable	weights_sin_tf_t_to_w,
		real(kind=dp), intent(in), optional	regularization
	)

...

Parameters

para_env	...
unit_nr	...
homo	...
Eigenval	...
num_integ_points	...
do_im_time	...
do_ri_sos_laplace_mp2	...
do_print	...
tau_tj	...
tau_wj	...
qs_env	...
do_gw_im_time	...
do_kpoints_cubic_RPA	...
e_fermi	...
tj	...
wj	...
weights_cos_tf_t_to_w	...
weights_cos_tf_w_to_t	...
weights_sin_tf_t_to_w	...
regularization	...

Definition at line 71 of file mp2_grids.F.

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◆ get_clenshaw_grid()

subroutine, public mp2_grids::get_clenshaw_grid	(	type(mp_para_env_type), intent(in)	para_env,
		type(mp_para_env_type), intent(in)	para_env_rpa,
		integer, intent(in)	unit_nr,
		integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual,
		real(kind=dp), dimension(:, :, :), intent(in)	eigenval,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	num_integ_group,
		integer, intent(in)	color_rpa_group,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_s,
		logical, intent(in)	my_do_gw,
		real(kind=dp), intent(in)	ext_scaling,
		real(kind=dp), intent(out)	a_scaling,
		real(kind=dp), dimension(:), intent(out), allocatable	tj,
		real(kind=dp), dimension(:), intent(out), allocatable	wj
	)

...

Parameters

para_env	...
para_env_RPA	...
unit_nr	...
homo	...
virtual	...
Eigenval	...
num_integ_points	...
num_integ_group	...
color_rpa_group	...
fm_mat_S	...
my_do_gw	...
ext_scaling	...
a_scaling	...
tj	...
wj	...

Definition at line 316 of file mp2_grids.F.

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◆ get_l_sq_wghts_cos_tf_t_to_w()

subroutine, public mp2_grids::get_l_sq_wghts_cos_tf_t_to_w	(	integer, intent(in)	num_integ_points,
		real(kind=dp), dimension(:), intent(in), allocatable	tau_tj,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	weights_cos_tf_t_to_w,
		real(kind=dp), dimension(:), intent(in), allocatable	omega_tj,
		real(kind=dp), intent(in)	e_min,
		real(kind=dp), intent(in)	e_max,
		real(kind=dp), intent(inout)	max_error,
		integer, intent(in)	num_points_per_magnitude,
		real(kind=dp), intent(in)	regularization
	)

Calculate integration weights for the tau grid (in dependency of the omega node)

Parameters

num_integ_points	...
tau_tj	...
weights_cos_tf_t_to_w	...
omega_tj	...
E_min	...
E_max	...
max_error	...
num_points_per_magnitude	...
regularization	...

Definition at line 742 of file mp2_grids.F.

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◆ get_l_sq_wghts_sin_tf_t_to_w()

subroutine, public mp2_grids::get_l_sq_wghts_sin_tf_t_to_w	(	integer, intent(in)	num_integ_points,
		real(kind=dp), dimension(:), intent(in), allocatable	tau_tj,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	weights_sin_tf_t_to_w,
		real(kind=dp), dimension(:), intent(in), allocatable	omega_tj,
		real(kind=dp), intent(in)	e_min,
		real(kind=dp), intent(in)	e_max,
		real(kind=dp), intent(out)	max_error,
		integer, intent(in)	num_points_per_magnitude,
		real(kind=dp), intent(in)	regularization
	)

Calculate integration weights for the tau grid (in dependency of the omega node)

Parameters

num_integ_points	...
tau_tj	...
weights_sin_tf_t_to_w	...
omega_tj	...
E_min	...
E_max	...
max_error	...
num_points_per_magnitude	...
regularization	...

Definition at line 879 of file mp2_grids.F.

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◆ test_least_square_ft()

subroutine, public mp2_grids::test_least_square_ft	(	integer, intent(in)	nr,
		integer, intent(in)	iw
	)

test the singular value decomposition for the computation of integration weights for the Fourier transform between time and frequency grid in cubic-scaling RPA

Parameters

nR	...
iw	...

Definition at line 1166 of file mp2_grids.F.

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◆ get_l_sq_wghts_cos_tf_w_to_t()

subroutine, public mp2_grids::get_l_sq_wghts_cos_tf_w_to_t	(	integer, intent(in)	num_integ_points,
		real(kind=dp), dimension(:), intent(in), allocatable	tau_tj,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	weights_cos_tf_w_to_t,
		real(kind=dp), dimension(:), intent(in), allocatable	omega_tj,
		real(kind=dp), intent(in)	e_min,
		real(kind=dp), intent(in)	e_max,
		real(kind=dp), intent(inout)	max_error,
		integer, intent(in)	num_points_per_magnitude,
		real(kind=dp), intent(in)	regularization
	)

...

Parameters

num_integ_points	...
tau_tj	...
weights_cos_tf_w_to_t	...
omega_tj	...
E_min	...
E_max	...
max_error	...
num_points_per_magnitude	...
regularization	...

Definition at line 1242 of file mp2_grids.F.

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◆ init_greenx_grids()

subroutine, public mp2_grids::init_greenx_grids	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), intent(in)	para_env,
		integer, dimension(:), intent(in)	homo,
		real(kind=dp), dimension(:, :, :), intent(in)	eigenval,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		logical, intent(in)	do_kpoints_cubic_rpa,
		real(kind=dp), intent(out)	emin,
		real(kind=dp), intent(out)	emax,
		real(kind=dp), intent(out)	e_fermi
	)

returns minimal and maximal energy values for the E_range for the minimax grid selection

Parameters

qs_env	...
para_env	...
homo	index of the homo level for the respective spin channel
Eigenval	eigenvalues
do_ri_sos_laplace_mp2	flag for SOS-MP2
do_kpoints_cubic_RPA	flag for cubic-scaling RPA with k-points
Emin	minimal eigenvalue difference (gap of the system)
Emax	maximal eigenvalue difference
e_fermi	Fermi level

Definition at line 1543 of file mp2_grids.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ get_minimax_grid()

◆ get_clenshaw_grid()

◆ get_l_sq_wghts_cos_tf_t_to_w()

◆ get_l_sq_wghts_sin_tf_t_to_w()

◆ test_least_square_ft()

◆ get_l_sq_wghts_cos_tf_w_to_t()

◆ init_greenx_grids()