Interface to direct methods for electron repulsion integrals for MP2. More...

Data Types
type	mp2_eri_force

Functions/Subroutines
subroutine, public	mp2_eri_2c_integrate (param, potential_parameter, para_env, qs_env, basis_type_a, basis_type_b, hab, first_b, last_b, eri_method, pab, force_a, force_b, hdab, hadb, reflection_z_a, reflection_z_b, do_reflection_a, do_reflection_b)
	high-level integration routine for 2c integrals over CP2K basis sets. Contiguous column-wise distribution and parallelization over pairs of sets.

subroutine, public	integrate_set_2c (param, potential_parameter, la_min, la_max, lb_min, lb_max, npgfa, npgfb, zeta, zetb, ra, rb, hab, n_hab_a, n_hab_b, offset_hab_a, offset_hab_b, offset_set_a, offset_set_b, sphi_a, sphi_b, sgfa, sgfb, nsgfa, nsgfb, eri_method, pab, force_a, force_b, hdab, hadb, g_count, r_count, do_reflection_a, do_reflection_b)
	Integrate set pair and contract with sphi matrix.

subroutine, public	mp2_eri_3c_integrate (param, potential_parameter, para_env, qs_env, first_c, last_c, mat_ab, basis_type_a, basis_type_b, basis_type_c, sab_nl, eri_method, pabc, force_a, force_b, force_c, mat_dabc, mat_adbc, mat_abdc)
	high-level integration routine for 3c integrals (ab\|c) over CP2K basis sets. For each local function of c, (ab\|c) is written to a DBCSR matrix mat_ab.

pure subroutine, public	mp2_eri_allocate_forces (force, natom_of_kind)
	...

pure subroutine, public	mp2_eri_deallocate_forces (force)
	...

integer function, public	convert_potential_type (potential_type)

Detailed Description

Interface to direct methods for electron repulsion integrals for MP2.

Function/Subroutine Documentation

◆ mp2_eri_2c_integrate()

subroutine, public mp2_eri::mp2_eri_2c_integrate	(	type(cp_eri_mme_param), intent(inout)	param,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(mp_para_env_type), intent(in)	para_env,
		type(qs_environment_type), intent(in), pointer	qs_env,
		character(len=*), intent(in), optional	basis_type_a,
		character(len=*), intent(in), optional	basis_type_b,
		real(kind=dp), dimension(:, :), intent(inout)	hab,
		integer, intent(in)	first_b,
		integer, intent(in)	last_b,
		integer, intent(in), optional	eri_method,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		type(mp2_eri_force), dimension(:), intent(out), optional, allocatable	force_a,
		type(mp2_eri_force), dimension(:), intent(out), optional, allocatable	force_b,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	hdab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	hadb,
		real(kind=dp), intent(in), optional	reflection_z_a,
		real(kind=dp), intent(in), optional	reflection_z_b,
		logical, intent(in), optional	do_reflection_a,
		logical, intent(in), optional	do_reflection_b
	)

high-level integration routine for 2c integrals over CP2K basis sets. Contiguous column-wise distribution and parallelization over pairs of sets.

Parameters

param	...
para_env	mpi environment for local columns
potential_parameter	...
qs_env	...
basis_type_a	...
basis_type_b	...
hab	columns of ERI matrix
first_b	first column of hab
last_b	last column of hab
eri_method	...
pab	...
force_a	...
force_b	...
hdab	...
hadb	...
reflection_z_a	...
reflection_z_b	...
do_reflection_a	...
do_reflection_b	...

Definition at line 112 of file mp2_eri.F.

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◆ integrate_set_2c()

subroutine, public mp2_eri::integrate_set_2c	(	type(eri_mme_param), intent(inout)	param,
		type(libint_potential_type), intent(in)	potential_parameter,
		integer, intent(in)	la_min,
		integer, intent(in)	la_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(npgfa), intent(in)	zeta,
		real(kind=dp), dimension(npgfb), intent(in)	zetb,
		real(kind=dp), dimension(3), intent(in)	ra,
		real(kind=dp), dimension(3), intent(in)	rb,
		real(kind=dp), dimension(:, :), intent(out)	hab,
		integer, intent(in)	n_hab_a,
		integer, intent(in)	n_hab_b,
		integer, intent(in)	offset_hab_a,
		integer, intent(in)	offset_hab_b,
		integer, intent(in)	offset_set_a,
		integer, intent(in)	offset_set_b,
		real(kind=dp), dimension(:, :), intent(in)	sphi_a,
		real(kind=dp), dimension(:, :), intent(in)	sphi_b,
		integer, intent(in)	sgfa,
		integer, intent(in)	sgfb,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	eri_method,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		real(kind=dp), dimension(3), intent(inout), optional	force_a,
		real(kind=dp), dimension(3), intent(inout), optional	force_b,
		real(kind=dp), dimension(:, :, :), intent(out), optional	hdab,
		real(kind=dp), dimension(:, :, :), intent(out), optional	hadb,
		integer, intent(inout), optional	g_count,
		integer, intent(inout), optional	r_count,
		logical, intent(in), optional	do_reflection_a,
		logical, intent(in), optional	do_reflection_b
	)

Integrate set pair and contract with sphi matrix.

Parameters

param	...
potential_parameter	...
la_min	...
la_max	...
lb_min	...
lb_max	...
npgfa	...
npgfb	...
zeta	...
zetb	...
ra	...
rb	...
hab	...
n_hab_a	...
n_hab_b	...
offset_hab_a	...
offset_hab_b	...
offset_set_a	...
offset_set_b	...
sphi_a	...
sphi_b	...
sgfa	...
sgfb	...
nsgfa	...
nsgfb	...
eri_method	...
pab	...
force_a	...
force_b	...
hdab	...
hadb	...
G_count	...
R_count	...
do_reflection_a	...
do_reflection_b	...

Definition at line 421 of file mp2_eri.F.

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◆ mp2_eri_3c_integrate()

subroutine, public mp2_eri::mp2_eri_3c_integrate	(	type(cp_eri_mme_param), intent(inout)	param,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(mp_para_env_type), intent(in)	para_env,
		type(qs_environment_type), intent(in), pointer	qs_env,
		integer, intent(in)	first_c,
		integer, intent(in)	last_c,
		type(dbcsr_p_type), dimension(last_c - first_c + 1), intent(inout)	mat_ab,
		character(len=*), intent(in)	basis_type_a,
		character(len=*), intent(in)	basis_type_b,
		character(len=*), intent(in)	basis_type_c,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		integer, intent(in), optional	eri_method,
		type(dbcsr_p_type), dimension(last_c - first_c + 1), intent(inout), optional	pabc,
		type(mp2_eri_force), dimension(:), intent(out), optional, allocatable	force_a,
		type(mp2_eri_force), dimension(:), intent(out), optional, allocatable	force_b,
		type(mp2_eri_force), dimension(:), intent(out), optional, allocatable	force_c,
		type(dbcsr_p_type), dimension(3, last_c - first_c + 1), intent(inout), optional	mat_dabc,
		type(dbcsr_p_type), dimension(3, last_c - first_c + 1), intent(inout), optional	mat_adbc,
		type(dbcsr_p_type), dimension(3, last_c - first_c + 1), intent(inout), optional	mat_abdc
	)

high-level integration routine for 3c integrals (ab|c) over CP2K basis sets. For each local function of c, (ab|c) is written to a DBCSR matrix mat_ab.

Parameters

param	...
potential_parameter	...
para_env	...
qs_env	...
first_c	start index of local range of c
last_c	end index of local range of c
mat_ab	DBCSR matrices for each c
basis_type_a	...
basis_type_b	...
basis_type_c	...
sab_nl	neighbor list for a, b
eri_method	...
pabc	...
force_a	...
force_b	...
force_c	...
mat_dabc	...
mat_adbc	...
mat_abdc	...

Definition at line 674 of file mp2_eri.F.

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◆ mp2_eri_allocate_forces()

pure subroutine, public mp2_eri::mp2_eri_allocate_forces	(	type(mp2_eri_force), dimension(:), intent(out), allocatable	force,
		integer, dimension(:), intent(in)	natom_of_kind
	)

...

Parameters

force	...
natom_of_kind	...

Definition at line 5817 of file mp2_eri.F.

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◆ mp2_eri_deallocate_forces()

pure subroutine, public mp2_eri::mp2_eri_deallocate_forces ( type(mp2_eri_force), dimension(:), intent(inout), allocatable force )

...

Parameters

force ...

Definition at line 5839 of file mp2_eri.F.

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◆ convert_potential_type()

integer function, public mp2_eri::convert_potential_type ( integer, intent(in) potential_type )

Definition at line 5855 of file mp2_eri.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ mp2_eri_2c_integrate()

◆ integrate_set_2c()

◆ mp2_eri_3c_integrate()

◆ mp2_eri_allocate_forces()

◆ mp2_eri_deallocate_forces()

◆ convert_potential_type()