four_center_integral_interface Module Reference

Four-center integral evaluation with an encapsulated Libint backend. More...

Data Types
type	four_center_integral_context_type
	Context owning the energy and first-derivative backend workspaces. More...

Functions/Subroutines
subroutine, public	four_center_integral_init (context, max_am)
	Initialize the four-center energy and first-derivative workspaces.
subroutine, public	four_center_integral_cleanup (context)
	Release the workspaces of an owning four-center context.
subroutine, public	evaluate_deriv_eri (context, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max_all, eps_schwarz, neris, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, work_forces, buffer1, buffer2, primitives_tmp, use_virial, work_virial, work2_virial, primitives_tmp_virial, primitives_virial, cell, tmp_max_all_virial)
	Evaluates derivatives of electron repulsion integrals for a primitive quartet.
subroutine, public	evaluate_eri_screen (context, a, b, c, d, zeta_a, zeta_b, zeta_c, zeta_d, n_a, n_b, n_c, n_d, max_val, potential_parameter, r1, r2)
	Evaluates max-abs values of electron repulsion integrals for a primitive quartet.
subroutine, public	evaluate_eri (context, nproducts, pgf_product_list, n_a, n_b, n_c, n_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd, primitives, max_contraction, tmp_max, eps_schwarz, neris, s_offset_a, s_offset_b, s_offset_c, s_offset_d, nl_a, nl_b, nl_c, nl_d, nsoa, nsob, nsoc, nsod, sphi_a, sphi_b, sphi_c, sphi_d, work, work2, buffer1, buffer2, primitives_tmp)
	Evaluate electron repulsion integrals for a primitive quartet.

Detailed Description

Four-center integral evaluation with an encapsulated Libint backend.

History

11.2006 created [Manuel Guidon] 11.2019 Fixed potential_id initial values (A. Bussy)

Author

Manuel Guidon

Function/Subroutine Documentation

four_center_integral_init()

subroutine, public four_center_integral_interface::four_center_integral_init	(	type(four_center_integral_context_type), intent(inout)	context,
		integer, intent(in)	max_am )

Initialize the four-center energy and first-derivative workspaces.

Parameters

context	owning context; global backend initialization is provided by init_cp2k
max_am	maximum angular momentum on any center

Definition at line 60 of file four_center_integral_interface.F.

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four_center_integral_cleanup()

subroutine, public four_center_integral_interface::four_center_integral_cleanup

(

type(four_center_integral_context_type), intent(inout)

context

)

Release the workspaces of an owning four-center context.

Parameters

context

original initialized owner; borrowed copies must not be passed here

Definition at line 75 of file four_center_integral_interface.F.

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evaluate_deriv_eri()

subroutine, public four_center_integral_interface::evaluate_deriv_eri	(	type(four_center_integral_context_type)	context,
		integer, intent(in)	nproducts,
		type(eri4_pgf_product_type), dimension(nproducts)	pgf_product_list,
		integer, intent(in)	n_a,
		integer, intent(in)	n_b,
		integer, intent(in)	n_c,
		integer, intent(in)	n_d,
		integer, intent(in)	ncoa,
		integer, intent(in)	ncob,
		integer, intent(in)	ncoc,
		integer, intent(in)	ncod,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		integer, intent(in)	nsgfd,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd, 12)	primitives,
		real(dp)	max_contraction,
		real(dp)	tmp_max_all,
		real(dp)	eps_schwarz,
		integer(int_8)	neris,
		integer	s_offset_a,
		integer	s_offset_b,
		integer	s_offset_c,
		integer	s_offset_d,
		integer	nl_a,
		integer	nl_b,
		integer	nl_c,
		integer	nl_d,
		integer	nsoa,
		integer	nsob,
		integer	nsoc,
		integer	nsod,
		real(dp), dimension(ncoa, nsoa*nl_a)	sphi_a,
		real(dp), dimension(ncob, nsob*nl_b)	sphi_b,
		real(dp), dimension(ncoc, nsoc*nl_c)	sphi_c,
		real(dp), dimension(ncod, nsod*nl_d)	sphi_d,
		real(dp), dimension(ncoa*ncob*ncoc*ncod, 12)	work,
		real(dp), dimension(ncoa, ncob, ncoc, ncod, 12)	work2,
		real(dp), dimension(ncoa*ncob*ncoc*ncod, 12)	work_forces,
		real(dp), dimension(ncoa*ncob*ncoc*ncod)	buffer1,
		real(dp), dimension(ncoa*ncob*ncoc*ncod)	buffer2,
		real(dp), dimension(nsoa*nl_a, nsob*nl_b, nsoc* nl_c, nsod*nl_d)	primitives_tmp,
		logical, intent(in)	use_virial,
		real(dp), dimension(ncoa*ncob*ncoc*ncod, 12, 3)	work_virial,
		real(dp), dimension(ncoa, ncob, ncoc, ncod, 12, 3)	work2_virial,
		real(dp), dimension(nsoa*nl_a, nsob*nl_b, nsoc* nl_c, nsod*nl_d)	primitives_tmp_virial,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd, 12, 3)	primitives_virial,
		type(cell_type), pointer	cell,
		real(dp)	tmp_max_all_virial )

Evaluates derivatives of electron repulsion integrals for a primitive quartet.

Parameters

context	four-center integral context
nproducts	...
pgf_product_list	...
n_a	...
n_b	...
n_c	...
n_d	...
ncoa	...
ncob	...
ncoc	...
ncod	...
nsgfa	...
nsgfb	...
nsgfc	...
nsgfd	...
primitives	...
max_contraction	...
tmp_max_all	...
eps_schwarz	...
neris	...
s_offset_a	...
s_offset_b	...
s_offset_c	...
s_offset_d	...
nl_a	...
nl_b	...
nl_c	...
nl_d	...
nsoa	...
nsob	...
nsoc	...
nsod	...
sphi_a	...
sphi_b	...
sphi_c	...
sphi_d	...
work	...
work2	...
work_forces	...
buffer1	...
buffer2	...
primitives_tmp	...
use_virial	...
work_virial	...
work2_virial	...
primitives_tmp_virial	...
primitives_virial	...
cell	...
tmp_max_all_virial	...

History

03.2007 created [Manuel Guidon] 08.2007 refactured permutation part [Manuel Guidon]

Author

Manuel Guidon

Definition at line 209 of file four_center_integral_interface.F.

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evaluate_eri_screen()

subroutine, public four_center_integral_interface::evaluate_eri_screen	(	type(four_center_integral_context_type)	context,
		real(dp), dimension(3), intent(in)	a,
		real(dp), dimension(3), intent(in)	b,
		real(dp), dimension(3), intent(in)	c,
		real(dp), dimension(3), intent(in)	d,
		real(dp), intent(in)	zeta_a,
		real(dp), intent(in)	zeta_b,
		real(dp), intent(in)	zeta_c,
		real(dp), intent(in)	zeta_d,
		integer, intent(in)	n_a,
		integer, intent(in)	n_b,
		integer, intent(in)	n_c,
		integer, intent(in)	n_d,
		real(dp), intent(inout)	max_val,
		type(coulomb_operator_type)	potential_parameter,
		real(dp)	r1,
		real(dp)	r2 )

Evaluates max-abs values of electron repulsion integrals for a primitive quartet.

Parameters

context	four-center integral context
A	...
B	...
C	...
D	...
Zeta_A	...
Zeta_B	...
Zeta_C	...
Zeta_D	...
n_a	...
n_b	...
n_c	...
n_d	...
max_val	...
potential_parameter	...
R1	...
R2	...

History

03.2007 created [Manuel Guidon] 08.2007 refactured permutation part [Manuel Guidon]

Author

Manuel Guidon

Definition at line 430 of file four_center_integral_interface.F.

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evaluate_eri()

subroutine, public four_center_integral_interface::evaluate_eri	(	type(four_center_integral_context_type)	context,
		integer, intent(in)	nproducts,
		type(eri4_pgf_product_type), dimension(nproducts)	pgf_product_list,
		integer, intent(in)	n_a,
		integer, intent(in)	n_b,
		integer, intent(in)	n_c,
		integer, intent(in)	n_d,
		integer, intent(in)	ncoa,
		integer, intent(in)	ncob,
		integer, intent(in)	ncoc,
		integer, intent(in)	ncod,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		integer, intent(in)	nsgfd,
		real(dp), dimension(nsgfa, nsgfb, nsgfc, nsgfd)	primitives,
		real(dp)	max_contraction,
		real(dp)	tmp_max,
		real(dp)	eps_schwarz,
		integer(int_8)	neris,
		integer	s_offset_a,
		integer	s_offset_b,
		integer	s_offset_c,
		integer	s_offset_d,
		integer	nl_a,
		integer	nl_b,
		integer	nl_c,
		integer	nl_d,
		integer	nsoa,
		integer	nsob,
		integer	nsoc,
		integer	nsod,
		real(dp), dimension(ncoa, nsoa*nl_a), intent(in)	sphi_a,
		real(dp), dimension(ncob, nsob*nl_b), intent(in)	sphi_b,
		real(dp), dimension(ncoc, nsoc*nl_c), intent(in)	sphi_c,
		real(dp), dimension(ncod, nsod*nl_d), intent(in)	sphi_d,
		real(dp), dimension(ncoa*ncob*ncoc*ncod), target	work,
		real(dp), dimension(ncoa, ncob, ncoc, ncod)	work2,
		real(dp), dimension(ncoa*ncob*ncoc*ncod)	buffer1,
		real(dp), dimension(ncoa*ncob*ncoc*ncod)	buffer2,
		real(dp), dimension(nsoa*nl_a, nsob*nl_b, nsoc* nl_c, nsod*nl_d)	primitives_tmp )

Evaluate electron repulsion integrals for a primitive quartet.

Parameters

context	four-center integral context
nproducts	...
pgf_product_list	...
n_a	...
n_b	...
n_c	...
n_d	...
ncoa	...
ncob	...
ncoc	...
ncod	...
nsgfa	...
nsgfb	...
nsgfc	...
nsgfd	...
primitives	...
max_contraction	...
tmp_max	...
eps_schwarz	...
neris	...
s_offset_a	...
s_offset_b	...
s_offset_c	...
s_offset_d	...
nl_a	...
nl_b	...
nl_c	...
nl_d	...
nsoa	...
nsob	...
nsoc	...
nsod	...
sphi_a	...
sphi_b	...
sphi_c	...
sphi_d	...
work	...
work2	...
buffer1	...
buffer2	...
primitives_tmp	...

History

11.2006 created [Manuel Guidon] 08.2007 refactured permutation part [Manuel Guidon]

Author

Manuel Guidon

Definition at line 543 of file four_center_integral_interface.F.

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