mp2_eri_gpw Module Reference

Routines to calculate 2c- and 3c-integrals for RI with GPW. More...

Functions/Subroutines
subroutine, public	mp2_eri_3c_integrate_gpw (psi_l, rho_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env_sub, external_vector, poisson_env, rho_r, pot_g, potential_parameter, mat_munu, qs_env, task_list_sub)
	...
subroutine, public	mp2_eri_2c_integrate_gpw (qs_env, para_env_sub, my_group_l_start, my_group_l_end, natom, potential_parameter, sab_orb_sub, l_local_col, kind_of)
	Integrates the potential of an RI function.
subroutine, public	integrate_potential_forces_2c (rho_r, lll, rho_g, atomic_kind_set, qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, potential_parameter, use_virial, rho_g_copy, dvg, kind_of, atom_of_kind, g_pq_local, force, h_stress, para_env_sub, dft_control, psi_l, factor)
	Integrates the potential of a RI function obtaining the forces and stress tensor.
subroutine, public	integrate_potential_forces_3c_1c (mat_munu, rho_r, matrix_p_munu, qs_env, pw_env_sub, task_list_sub)
	Takes the precomputed potential of an RI wave-function and determines matrix element and gradients with product of Gaussians.
subroutine, public	integrate_potential_forces_3c_2c (matrix_p_munu, rho_r, rho_g, task_list_sub, pw_env_sub, potential_parameter, ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, h_stress, para_env_sub, kind_of, atom_of_kind, qs_kind_set, particle_set, cell, lll, force, dft_control)
	Integrates potential of two Gaussians to a potential.
subroutine, public	virial_gpw_potential (rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
	Calculates stress tensor contribution from the operator.
subroutine, public	prepare_gpw (qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
	Prepares GPW calculation for RI-MP2/RI-RPA.
subroutine, public	cleanup_gpw (qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
	Cleanup GPW integration for RI-MP2/RI-RPA.
subroutine, public	calc_potential_gpw (pot_r, rho_g, poisson_env, pot_g, potential_parameter, dvg, no_transfer)
	Calculates potential from a given density in g-space.

Detailed Description

Routines to calculate 2c- and 3c-integrals for RI with GPW.

History

07.2019 separated from mp2_integrals.F [Frederick Stein]

Function/Subroutine Documentation

mp2_eri_3c_integrate_gpw()

subroutine, public mp2_eri_gpw::mp2_eri_3c_integrate_gpw	(	type(pw_r3d_rs_type), intent(inout)	psi_l,
		type(pw_c1d_gs_type), intent(inout)	rho_g,
		type(atomic_kind_type), dimension(:), intent(in), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(cell_type), intent(in), pointer	cell,
		type(dft_control_type), intent(in), pointer	dft_control,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(pw_env_type), intent(in), pointer	pw_env_sub,
		real(kind=dp), dimension(:), intent(in)	external_vector,
		type(pw_poisson_type), intent(in), pointer	poisson_env,
		type(pw_r3d_rs_type), intent(inout)	rho_r,
		type(pw_c1d_gs_type), intent(inout)	pot_g,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(dbcsr_p_type), intent(inout)	mat_munu,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(task_list_type), intent(in), pointer	task_list_sub
	)

...

Parameters

psi_L	...
rho_g	...
atomic_kind_set	...
qs_kind_set	...
cell	...
dft_control	...
particle_set	...
pw_env_sub	...
external_vector	...
poisson_env	...
rho_r	...
pot_g	...
potential_parameter	...
mat_munu	...
qs_env	...
task_list_sub	...

Definition at line 105 of file mp2_eri_gpw.F.

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mp2_eri_2c_integrate_gpw()

subroutine, public mp2_eri_gpw::mp2_eri_2c_integrate_gpw	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		integer, intent(in)	my_group_l_start,
		integer, intent(in)	my_group_l_end,
		integer, intent(in)	natom,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_orb_sub,
		real(kind=dp), dimension(:, :), intent(out)	l_local_col,
		integer, dimension(:), intent(in)	kind_of
	)

Integrates the potential of an RI function.

Parameters

qs_env	...
para_env_sub	...
my_group_L_start	...
my_group_L_end	...
natom	...
potential_parameter	...
sab_orb_sub	...
L_local_col	...
kind_of	...

Definition at line 165 of file mp2_eri_gpw.F.

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integrate_potential_forces_2c()

subroutine, public mp2_eri_gpw::integrate_potential_forces_2c	(	type(pw_r3d_rs_type), intent(inout)	rho_r,
		integer, intent(in)	lll,
		type(pw_c1d_gs_type), intent(inout)	rho_g,
		type(atomic_kind_type), dimension(:), intent(in), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(cell_type), intent(in), pointer	cell,
		type(pw_env_type), intent(in), pointer	pw_env_sub,
		type(pw_poisson_type), intent(in), pointer	poisson_env,
		type(pw_c1d_gs_type), intent(inout)	pot_g,
		type(libint_potential_type), intent(in)	potential_parameter,
		logical, intent(in)	use_virial,
		type(pw_c1d_gs_type), intent(inout)	rho_g_copy,
		type(pw_c1d_gs_type), dimension(3), intent(inout)	dvg,
		integer, dimension(:), intent(in)	kind_of,
		integer, dimension(:), intent(in)	atom_of_kind,
		real(kind=dp), dimension(:), intent(in)	g_pq_local,
		type(qs_force_type), dimension(:), intent(in), pointer	force,
		real(kind=dp), dimension(3, 3), intent(inout)	h_stress,
		type(mp_para_env_type), intent(in)	para_env_sub,
		type(dft_control_type), intent(in), pointer	dft_control,
		type(pw_r3d_rs_type), intent(inout)	psi_l,
		real(kind=dp), intent(in)	factor
	)

Integrates the potential of a RI function obtaining the forces and stress tensor.

Parameters

rho_r	...
LLL	...
rho_g	...
atomic_kind_set	...
qs_kind_set	...
particle_set	...
cell	...
pw_env_sub	...
poisson_env	...
pot_g	...
potential_parameter	...
use_virial	...
rho_g_copy	...
dvg	...
kind_of	...
atom_of_kind	...
G_PQ_local	...
force	...
h_stress	...
para_env_sub	...
dft_control	...
psi_L	...
factor	...

Definition at line 374 of file mp2_eri_gpw.F.

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integrate_potential_forces_3c_1c()

subroutine, public mp2_eri_gpw::integrate_potential_forces_3c_1c	(	type(dbcsr_p_type), intent(inout)	mat_munu,
		type(pw_r3d_rs_type), intent(in)	rho_r,
		type(dbcsr_p_type), intent(in)	matrix_p_munu,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(pw_env_type), intent(in), pointer	pw_env_sub,
		type(task_list_type), intent(inout), pointer	task_list_sub
	)

Takes the precomputed potential of an RI wave-function and determines matrix element and gradients with product of Gaussians.

Parameters

mat_munu	...
rho_r	...
matrix_P_munu	...
qs_env	...
pw_env_sub	...
task_list_sub	...

Definition at line 465 of file mp2_eri_gpw.F.

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integrate_potential_forces_3c_2c()

subroutine, public mp2_eri_gpw::integrate_potential_forces_3c_2c	(	type(dbcsr_p_type), intent(in)	matrix_p_munu,
		type(pw_r3d_rs_type), intent(inout)	rho_r,
		type(pw_c1d_gs_type), intent(inout)	rho_g,
		type(task_list_type), intent(in), pointer	task_list_sub,
		type(pw_env_type), intent(in), pointer	pw_env_sub,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(qs_ks_env_type), intent(in), pointer	ks_env,
		type(pw_poisson_type), intent(in), pointer	poisson_env,
		type(pw_c1d_gs_type), intent(inout)	pot_g,
		logical, intent(in)	use_virial,
		type(pw_c1d_gs_type), intent(inout)	rho_g_copy,
		type(pw_c1d_gs_type), dimension(3), intent(in)	dvg,
		real(kind=dp), dimension(3, 3), intent(inout)	h_stress,
		type(mp_para_env_type), intent(in)	para_env_sub,
		integer, dimension(:), intent(in)	kind_of,
		integer, dimension(:), intent(in)	atom_of_kind,
		type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		type(cell_type), intent(in), pointer	cell,
		integer, intent(in)	lll,
		type(qs_force_type), dimension(:), intent(in), pointer	force,
		type(dft_control_type), intent(in), pointer	dft_control
	)

Integrates potential of two Gaussians to a potential.

Parameters

matrix_P_munu	...
rho_r	...
rho_g	...
task_list_sub	...
pw_env_sub	...
potential_parameter	...
ks_env	...
poisson_env	...
pot_g	...
use_virial	...
rho_g_copy	...
dvg	...
h_stress	...
para_env_sub	...
kind_of	...
atom_of_kind	...
qs_kind_set	...
particle_set	...
cell	...
LLL	...
force	...
dft_control	...

Definition at line 517 of file mp2_eri_gpw.F.

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virial_gpw_potential()

subroutine, public mp2_eri_gpw::virial_gpw_potential	(	type(pw_c1d_gs_type), intent(in)	rho_g_copy,
		type(pw_c1d_gs_type), intent(in)	pot_g,
		type(pw_c1d_gs_type), intent(inout)	rho_g,
		type(pw_c1d_gs_type), dimension(3), intent(in)	dvg,
		real(kind=dp), dimension(3, 3), intent(inout)	h_stress,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(mp_para_env_type), intent(in)	para_env_sub
	)

Calculates stress tensor contribution from the operator.

Parameters

rho_g_copy	...
pot_g	...
rho_g	...
dvg	...
h_stress	...
potential_parameter	...
para_env_sub	...

Definition at line 715 of file mp2_eri_gpw.F.

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prepare_gpw()

subroutine, public mp2_eri_gpw::prepare_gpw	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(dft_control_type), intent(in), pointer	dft_control,
		real(kind=dp), dimension(:), intent(out), allocatable	e_cutoff_old,
		real(kind=dp), intent(out)	cutoff_old,
		real(kind=dp), intent(out)	relative_cutoff_old,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		type(pw_env_type), pointer	pw_env_sub,
		type(pw_pool_type), intent(in), pointer	auxbas_pw_pool,
		type(pw_poisson_type), intent(in), pointer	poisson_env,
		type(task_list_type), pointer	task_list_sub,
		type(pw_r3d_rs_type), intent(out)	rho_r,
		type(pw_c1d_gs_type), intent(out)	rho_g,
		type(pw_c1d_gs_type), intent(out)	pot_g,
		type(pw_r3d_rs_type), intent(out)	psi_l,
		type(neighbor_list_set_p_type), dimension(:), intent(in), pointer	sab_orb_sub
	)

Prepares GPW calculation for RI-MP2/RI-RPA.

Parameters

qs_env	...
dft_control	...
e_cutoff_old	...
cutoff_old	...
relative_cutoff_old	...
para_env_sub	...
pw_env_sub	...
auxbas_pw_pool	...
poisson_env	...
task_list_sub	...
rho_r	...
rho_g	...
pot_g	...
psi_L	...
sab_orb_sub	...

Definition at line 960 of file mp2_eri_gpw.F.

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cleanup_gpw()

subroutine, public mp2_eri_gpw::cleanup_gpw	(	type(qs_environment_type), intent(in), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in), allocatable	e_cutoff_old,
		real(kind=dp), intent(in)	cutoff_old,
		real(kind=dp), intent(in)	relative_cutoff_old,
		type(mp_para_env_type), intent(in)	para_env_sub,
		type(pw_env_type), pointer	pw_env_sub,
		type(task_list_type), pointer	task_list_sub,
		type(pw_pool_type), intent(in), pointer	auxbas_pw_pool,
		type(pw_r3d_rs_type), intent(inout)	rho_r,
		type(pw_c1d_gs_type), intent(inout)	rho_g,
		type(pw_c1d_gs_type), intent(inout)	pot_g,
		type(pw_r3d_rs_type), intent(inout)	psi_l
	)

Cleanup GPW integration for RI-MP2/RI-RPA.

Parameters

qs_env	...
e_cutoff_old	...
cutoff_old	...
relative_cutoff_old	...
para_env_sub	...
pw_env_sub	...
task_list_sub	...
auxbas_pw_pool	...
rho_r	...
rho_g	...
pot_g	...
psi_L	...

Definition at line 1053 of file mp2_eri_gpw.F.

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calc_potential_gpw()

subroutine, public mp2_eri_gpw::calc_potential_gpw	(	type(pw_r3d_rs_type), intent(inout)	pot_r,
		type(pw_c1d_gs_type), intent(in)	rho_g,
		type(pw_poisson_type), intent(in), pointer	poisson_env,
		type(pw_c1d_gs_type), intent(inout)	pot_g,
		type(libint_potential_type), intent(in), optional	potential_parameter,
		type(pw_c1d_gs_type), dimension(3), intent(inout), optional	dvg,
		logical, intent(in), optional	no_transfer
	)

Calculates potential from a given density in g-space.

Parameters

pot_r	on output: potential in r space
rho_g	on input: rho in g space
poisson_env	...
pot_g	on output: potential in g space
potential_parameter	Potential parameters, if not provided, assume Coulomb potential
dvg	in output: first derivatives of the corresponding Coulomb potential
no_transfer	whether NOT to transform potential from g-space to r-space (default: do it)

Definition at line 1104 of file mp2_eri_gpw.F.

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