Interface to the Libint-Library or a c++ wrapper. More...

Data Types
type	eri_primitive_data_type
	Prepared primitive in original center order for the legacy Libint backend. More...
type	cp_libint_t

Functions/Subroutines
subroutine, public	cp_libint_set_params_eri (libint, params, permutation, m_max)
	Fill an ERI backend from one prepared primitive and a pair-symmetry permutation.
subroutine, public	cp_libint_set_params_eri_deriv (libint, params, permutation, m_max)
	Fill common ERI fields and the additional first-derivative recurrence fields.
subroutine, public	cp_libint_get_eris (n_d, n_c, n_b, n_a, lib, p_work, a_mysize)
	...
subroutine, public	cp_libint_get_3eris (n_c, n_b, n_a, lib, p_work, a_mysize)
	...
subroutine, public	cp_libint_get_3eri_derivs (n_c, n_b, n_a, lib, p_work, a_mysize)
	...
subroutine, public	cp_libint_get_2eri_derivs (n_b, n_a, lib, p_work, a_mysize)
	...
subroutine, public	cp_libint_get_2eris (n_b, n_a, lib, p_work, a_mysize)
	...
subroutine, public	cp_libint_get_derivs (n_d, n_c, n_b, n_a, lib, work_forces, a_mysize)
	...
real(kind=dp) function, public	get_ssss_f_val (lib)
subroutine, public	cp_libint_init_eri (lib, max_am)
subroutine, public	cp_libint_set_contrdepth (lib, contrdepth)
subroutine, public	cp_libint_init_eri1 (lib, max_am)
subroutine, public	cp_libint_init_3eri (lib, max_am)
subroutine, public	cp_libint_init_3eri1 (lib, max_am)
subroutine, public	cp_libint_init_2eri1 (lib, max_am)
subroutine, public	cp_libint_init_2eri (lib, max_am)
subroutine, public	cp_libint_cleanup_eri (lib)
subroutine, public	cp_libint_cleanup_eri1 (lib)
subroutine, public	cp_libint_cleanup_3eri (lib)
subroutine, public	cp_libint_cleanup_3eri1 (lib)
subroutine, public	cp_libint_cleanup_2eri1 (lib)
subroutine, public	cp_libint_cleanup_2eri (lib)
subroutine, public	cp_libint_static_init ()
subroutine, public	cp_libint_static_cleanup ()

Variables
integer, parameter, public	libint_max_am = 0
integer, parameter, public	libderiv_max_am1 = libint_max_am
integer, parameter, public	prim_data_f_size = 4*(libint_max_am) + 1
integer, parameter, public	build_eri_size = libint_max_am
integer, parameter, public	build_deriv1_eri_size = libderiv_max_am1

Detailed Description

Interface to the Libint-Library or a c++ wrapper.

History: 11.2007 created [Manuel Guidon] 10.2009 refactored [Manuel Guidon]

Author: Manuel Guidon

Function/Subroutine Documentation

◆ cp_libint_set_params_eri()

subroutine, public libint_wrapper::cp_libint_set_params_eri	(	type(cp_libint_t), intent(inout)	libint,
		type(eri_primitive_data_type), intent(in)	params,
		integer, dimension(4), intent(in)	permutation,
		integer, intent(in)	m_max )

Fill an ERI backend from one prepared primitive and a pair-symmetry permutation.

Parameters

libint	backend workspace
params	primitive data in original center order
permutation	original center index for each backend center; preserves the ERI pair structure
m_max	requested radial order, not exceeding the prepared order

Definition at line 99 of file libint_wrapper.F.

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◆ cp_libint_set_params_eri_deriv()

subroutine, public libint_wrapper::cp_libint_set_params_eri_deriv	(	type(cp_libint_t), intent(inout)	libint,
		type(eri_primitive_data_type), intent(in)	params,
		integer, dimension(4), intent(in)	permutation,
		integer, intent(in)	m_max )

Fill common ERI fields and the additional first-derivative recurrence fields.

Parameters

libint	backend workspace
params	primitive data in original center order
permutation	original center index for each backend center; preserves the ERI pair structure
m_max	requested radial order, including the first-derivative increment

Definition at line 396 of file libint_wrapper.F.

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◆ cp_libint_get_eris()

subroutine, public libint_wrapper::cp_libint_get_eris	(	integer, intent(in)	n_d,
		integer, intent(in)	n_c,
		integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(:), pointer	p_work,
		integer, dimension(1)	a_mysize )

...

Parameters

n_d	...
n_c	...
n_b	...
n_a	...
lib	...
p_work	...
a_mysize	...

Definition at line 451 of file libint_wrapper.F.

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◆ cp_libint_get_3eris()

subroutine, public libint_wrapper::cp_libint_get_3eris	(	integer, intent(in)	n_c,
		integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(:), pointer	p_work,
		integer, dimension(1)	a_mysize )

...

Parameters

n_c	...
n_b	...
n_a	...
lib	...
p_work	...
a_mysize	...

Definition at line 486 of file libint_wrapper.F.

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◆ cp_libint_get_3eri_derivs()

subroutine, public libint_wrapper::cp_libint_get_3eri_derivs	(	integer, intent(in)	n_c,
		integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(:, :), pointer	p_work,
		integer, dimension(1)	a_mysize )

...

Parameters

n_c	...
n_b	...
n_a	...
lib	...
p_work	...
a_mysize	...

Definition at line 529 of file libint_wrapper.F.

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◆ cp_libint_get_2eri_derivs()

subroutine, public libint_wrapper::cp_libint_get_2eri_derivs	(	integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(:, :), pointer	p_work,
		integer, dimension(1)	a_mysize )

...

Parameters

n_c	...
n_b	...
n_a	...
lib	...
p_work	...
a_mysize	...

Definition at line 572 of file libint_wrapper.F.

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◆ cp_libint_get_2eris()

subroutine, public libint_wrapper::cp_libint_get_2eris	(	integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(:), pointer	p_work,
		integer, dimension(1)	a_mysize )

...

Parameters

n_c	...
n_b	...
n_a	...
lib	...
p_work	...
a_mysize	...

Definition at line 614 of file libint_wrapper.F.

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◆ cp_libint_get_derivs()

subroutine, public libint_wrapper::cp_libint_get_derivs	(	integer, intent(in)	n_d,
		integer, intent(in)	n_c,
		integer, intent(in)	n_b,
		integer, intent(in)	n_a,
		type(cp_libint_t)	lib,
		real(dp), dimension(nco(n_a)nco(n_b)nco(n_c)*nco (n_d), 12)	work_forces,
		integer, dimension(1)	a_mysize )

...

Parameters

n_d	...
n_c	...
n_b	...
n_a	...
lib	...
work_forces	...
a_mysize	...

Definition at line 648 of file libint_wrapper.F.

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◆ get_ssss_f_val()

real(kind=dp) function, public libint_wrapper::get_ssss_f_val ( type(cp_libint_t) lib )

Definition at line 693 of file libint_wrapper.F.

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◆ cp_libint_init_eri()

subroutine, public libint_wrapper::cp_libint_init_eri	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 709 of file libint_wrapper.F.

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◆ cp_libint_set_contrdepth()

subroutine, public libint_wrapper::cp_libint_set_contrdepth	(	type(cp_libint_t)	lib,
		integer	contrdepth )

Definition at line 721 of file libint_wrapper.F.

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◆ cp_libint_init_eri1()

subroutine, public libint_wrapper::cp_libint_init_eri1	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 739 of file libint_wrapper.F.

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◆ cp_libint_init_3eri()

subroutine, public libint_wrapper::cp_libint_init_3eri	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 751 of file libint_wrapper.F.

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◆ cp_libint_init_3eri1()

subroutine, public libint_wrapper::cp_libint_init_3eri1	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 763 of file libint_wrapper.F.

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◆ cp_libint_init_2eri1()

subroutine, public libint_wrapper::cp_libint_init_2eri1	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 775 of file libint_wrapper.F.

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◆ cp_libint_init_2eri()

subroutine, public libint_wrapper::cp_libint_init_2eri	(	type(cp_libint_t)	lib,
		integer	max_am )

Definition at line 787 of file libint_wrapper.F.

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◆ cp_libint_cleanup_eri()

subroutine, public libint_wrapper::cp_libint_cleanup_eri ( type(cp_libint_t) lib )

Definition at line 799 of file libint_wrapper.F.

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◆ cp_libint_cleanup_eri1()

subroutine, public libint_wrapper::cp_libint_cleanup_eri1 ( type(cp_libint_t) lib )

Definition at line 809 of file libint_wrapper.F.

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◆ cp_libint_cleanup_3eri()

subroutine, public libint_wrapper::cp_libint_cleanup_3eri ( type(cp_libint_t) lib )

Definition at line 819 of file libint_wrapper.F.

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◆ cp_libint_cleanup_3eri1()

subroutine, public libint_wrapper::cp_libint_cleanup_3eri1 ( type(cp_libint_t) lib )

Definition at line 829 of file libint_wrapper.F.

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◆ cp_libint_cleanup_2eri1()

subroutine, public libint_wrapper::cp_libint_cleanup_2eri1 ( type(cp_libint_t) lib )

Definition at line 839 of file libint_wrapper.F.

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◆ cp_libint_cleanup_2eri()

subroutine, public libint_wrapper::cp_libint_cleanup_2eri ( type(cp_libint_t) lib )

Definition at line 849 of file libint_wrapper.F.

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◆ cp_libint_static_init()

subroutine, public libint_wrapper::cp_libint_static_init

Definition at line 859 of file libint_wrapper.F.

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◆ cp_libint_static_cleanup()

subroutine, public libint_wrapper::cp_libint_static_cleanup

Definition at line 867 of file libint_wrapper.F.

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Variable Documentation

◆ libint_max_am

integer, parameter, public libint_wrapper::libint_max_am = 0

Definition at line 61 of file libint_wrapper.F.

◆ libderiv_max_am1

integer, parameter, public libint_wrapper::libderiv_max_am1 = libint_max_am

Definition at line 64 of file libint_wrapper.F.

◆ prim_data_f_size

integer, parameter, public libint_wrapper::prim_data_f_size = 4*(libint_max_am) + 1

Definition at line 65 of file libint_wrapper.F.

◆ build_eri_size

integer, parameter, public libint_wrapper::build_eri_size = libint_max_am

Definition at line 68 of file libint_wrapper.F.

◆ build_deriv1_eri_size

integer, parameter, public libint_wrapper::build_deriv1_eri_size = libderiv_max_am1

Definition at line 69 of file libint_wrapper.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ cp_libint_set_params_eri()

◆ cp_libint_set_params_eri_deriv()

◆ cp_libint_get_eris()

◆ cp_libint_get_3eris()

◆ cp_libint_get_3eri_derivs()

◆ cp_libint_get_2eri_derivs()

◆ cp_libint_get_2eris()

◆ cp_libint_get_derivs()

◆ get_ssss_f_val()

◆ cp_libint_init_eri()

◆ cp_libint_set_contrdepth()

◆ cp_libint_init_eri1()

◆ cp_libint_init_3eri()

◆ cp_libint_init_3eri1()

◆ cp_libint_init_2eri1()

◆ cp_libint_init_2eri()

◆ cp_libint_cleanup_eri()

◆ cp_libint_cleanup_eri1()

◆ cp_libint_cleanup_3eri()

◆ cp_libint_cleanup_3eri1()

◆ cp_libint_cleanup_2eri1()

◆ cp_libint_cleanup_2eri()

◆ cp_libint_static_init()

◆ cp_libint_static_cleanup()

Variable Documentation

◆ libint_max_am

◆ libderiv_max_am1

◆ prim_data_f_size

◆ build_eri_size

◆ build_deriv1_eri_size