Routines needed for cubic-scaling RPA and SOS-Laplace-MP2 forces. More...

Functions/Subroutines
subroutine, public	init_im_time_forces (force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
	Initializes and pre-calculates all needed tensors for the forces.

subroutine, public	calc_laplace_loop_forces (force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, 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, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, num_integ_points, nmo, eigenval, tau_tj, tau_wj, cut_memory, pspin, qspin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
	Updates the cubic-scaling SOS-Laplace-MP2 contribution to the forces at each quadrature point.

subroutine, public	calc_rpa_loop_forces (force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, 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, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, num_integ_points, nmo, eigenval, e_fermi, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, tj, wj, tau_tj, cut_memory, ispin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
	Updates the cubic-scaling RPA contribution to the forces at each quadrature point. This routine is adapted from the corresponding Laplace SOS-MP2 loop force one.

subroutine, public	calc_post_loop_forces (force_data, unit_nr, qs_env)
	All the forces that can be calculated after the loop on the Laplace quaradture, using terms collected during the said loop. This inludes the z-vector equation and its reponse forces, as well as the force coming from the trace with the derivative of the KS matrix.

subroutine, public	keep_initial_quad (tj, wj, tau_tj, tau_wj, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, do_laplace, do_im_time, num_integ_points, unit_nr, qs_env)
	Overwrites the "optimal" Laplace quadrature with that of the first step.

Detailed Description

Routines needed for cubic-scaling RPA and SOS-Laplace-MP2 forces.

Author: Augustin Bussy

Function/Subroutine Documentation

◆ init_im_time_forces()

subroutine, public rpa_im_time_force_methods::init_im_time_forces	(	type(im_time_force_type), intent(inout)	force_data,
		type(cp_fm_type), intent(in)	fm_matrix_pq,
		type(dbt_type), intent(inout)	t_3c_m,
		integer, intent(in)	unit_nr,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env
	)

Initializes and pre-calculates all needed tensors for the forces.

Parameters

force_data	...
fm_matrix_PQ	...
t_3c_M	the 3-center M tensor to be used as a template
unit_nr	...
mp2_env	...
qs_env	...

Definition at line 189 of file rpa_im_time_force_methods.F.

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◆ calc_laplace_loop_forces()

subroutine, public rpa_im_time_force_methods::calc_laplace_loop_forces	(	type(im_time_force_type), intent(inout)	force_data,
		type(dbcsr_p_type), dimension(:, :), intent(inout)	mat_p_omega,
		type(dbt_type), intent(inout)	t_3c_m,
		type(dbt_type), intent(inout)	t_3c_o,
		type(hfx_compression_type), dimension(:)	t_3c_o_compressed,
		type(block_ind_type), dimension(:), intent(inout)	t_3c_o_ind,
		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), dimension(:), intent(in)	fm_mo_coeff_occ,
		type(cp_fm_type), dimension(:), 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,
		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,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	nmo,
		real(kind=dp), dimension(:, :), intent(in)	eigenval,
		real(kind=dp), dimension(num_integ_points), intent(in)	tau_tj,
		real(kind=dp), dimension(:), intent(in), allocatable	tau_wj,
		integer, intent(in)	cut_memory,
		integer, intent(in)	pspin,
		integer, intent(in)	qspin,
		logical, intent(in)	open_shell,
		integer, intent(in)	unit_nr,
		real(dp), intent(inout)	dbcsr_time,
		integer(int_8), intent(inout)	dbcsr_nflop,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env
	)

Updates the cubic-scaling SOS-Laplace-MP2 contribution to the forces at each quadrature point.

Parameters

force_data	...
mat_P_omega	...
t_3c_M	...
t_3c_O	...
t_3c_O_compressed	...
t_3c_O_ind	...
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	...
starts_array_mc	...
ends_array_mc	...
starts_array_mc_block	...
ends_array_mc_block	...
num_integ_points	...
nmo	...
Eigenval	...
tau_tj	...
tau_wj	...
cut_memory	...
Pspin	...
Qspin	...
open_shell	...
unit_nr	...
dbcsr_time	...
dbcsr_nflop	...
mp2_env	...
qs_env	...

Note: In open-shell, we need to take Q from one spin, and everything from the other

Definition at line 662 of file rpa_im_time_force_methods.F.

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◆ calc_rpa_loop_forces()

subroutine, public rpa_im_time_force_methods::calc_rpa_loop_forces	(	type(im_time_force_type), intent(inout)	force_data,
		type(dbcsr_p_type), dimension(:, :), intent(inout)	mat_p_omega,
		type(dbt_type), intent(inout)	t_3c_m,
		type(dbt_type), intent(inout)	t_3c_o,
		type(hfx_compression_type), dimension(:)	t_3c_o_compressed,
		type(block_ind_type), dimension(:), intent(inout)	t_3c_o_ind,
		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), dimension(:), intent(in)	fm_mo_coeff_occ,
		type(cp_fm_type), dimension(:), 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,
		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,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	nmo,
		real(kind=dp), dimension(:, :), intent(in)	eigenval,
		real(kind=dp), intent(in)	e_fermi,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_t_to_w,
		real(kind=dp), dimension(:, :), intent(in), allocatable	weights_cos_tf_w_to_t,
		real(kind=dp), dimension(:), intent(in), allocatable	tj,
		real(kind=dp), dimension(:), intent(in), allocatable	wj,
		real(kind=dp), dimension(num_integ_points), intent(in)	tau_tj,
		integer, intent(in)	cut_memory,
		integer, intent(in)	ispin,
		logical, intent(in)	open_shell,
		integer, intent(in)	unit_nr,
		real(dp), intent(inout)	dbcsr_time,
		integer(int_8), intent(inout)	dbcsr_nflop,
		type(mp2_type)	mp2_env,
		type(qs_environment_type), pointer	qs_env
	)

Updates the cubic-scaling RPA contribution to the forces at each quadrature point. This routine is adapted from the corresponding Laplace SOS-MP2 loop force one.

Parameters

force_data	...
mat_P_omega	...
t_3c_M	...
t_3c_O	...
t_3c_O_compressed	...
t_3c_O_ind	...
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	...
starts_array_mc	...
ends_array_mc	...
starts_array_mc_block	...
ends_array_mc_block	...
num_integ_points	...
nmo	...
Eigenval	...
e_fermi	...
weights_cos_tf_t_to_w	...
weights_cos_tf_w_to_t	...
tj	...
wj	...
tau_tj	...
cut_memory	...
ispin	...
open_shell	...
unit_nr	...
dbcsr_time	...
dbcsr_nflop	...
mp2_env	...
qs_env	...

Definition at line 1212 of file rpa_im_time_force_methods.F.

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◆ calc_post_loop_forces()

subroutine, public rpa_im_time_force_methods::calc_post_loop_forces	(	type(im_time_force_type), intent(inout)	force_data,
		integer, intent(in)	unit_nr,
		type(qs_environment_type), pointer	qs_env
	)

All the forces that can be calculated after the loop on the Laplace quaradture, using terms collected during the said loop. This inludes the z-vector equation and its reponse forces, as well as the force coming from the trace with the derivative of the KS matrix.

Parameters

force_data	...
unit_nr	...
qs_env	...

Definition at line 2212 of file rpa_im_time_force_methods.F.

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◆ keep_initial_quad()

subroutine, public rpa_im_time_force_methods::keep_initial_quad	(	real(dp), dimension(:), intent(inout), allocatable	tj,
		real(dp), dimension(:), intent(inout), allocatable	wj,
		real(dp), dimension(:), intent(inout), allocatable	tau_tj,
		real(dp), dimension(:), intent(inout), allocatable	tau_wj,
		real(dp), dimension(:, :), intent(inout), allocatable	weights_cos_tf_t_to_w,
		real(dp), dimension(:, :), intent(inout), allocatable	weights_cos_tf_w_to_t,
		logical, intent(in)	do_laplace,
		logical, intent(in)	do_im_time,
		integer, intent(in)	num_integ_points,
		integer, intent(in)	unit_nr,
		type(qs_environment_type), pointer	qs_env
	)

Overwrites the "optimal" Laplace quadrature with that of the first step.

Parameters

tj	...
wj	...
tau_tj	...
tau_wj	...
weights_cos_tf_t_to_w	...
weights_cos_tf_w_to_t	...
do_laplace	...
do_im_time	...
num_integ_points	...
unit_nr	...
qs_env	...

Definition at line 3929 of file rpa_im_time_force_methods.F.

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ init_im_time_forces()

◆ calc_laplace_loop_forces()

◆ calc_rpa_loop_forces()

◆ calc_post_loop_forces()

◆ keep_initial_quad()