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

Data Types
type	cp_libint_t

Functions/Subroutines
subroutine, public	cp_libint_set_params_eri_screen (libint, a, b, c, d, p, q, w, zetainv, etainv, zetapetainv, rho, m_max, f)

subroutine, public	cp_libint_set_params_eri_deriv (libint, a, b, c, d, p, q, w, zeta_a, zeta_b, zeta_c, zeta_d, zetainv, etainv, zetapetainv, rho, m_max, f)

subroutine, public	cp_libint_set_params_eri (libint, a, b, c, d, zetainv, etainv, zetapetainv, rho, p, q, w, m_max, f)

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_screen()

subroutine, public libint_wrapper::cp_libint_set_params_eri_screen	(	type(cp_libint_t)	libint,
		real(kind=dp), dimension(3), intent(in)	a,
		real(kind=dp), dimension(3), intent(in)	b,
		real(kind=dp), dimension(3), intent(in)	c,
		real(kind=dp), dimension(3), intent(in)	d,
		real(kind=dp), dimension(3), intent(in)	p,
		real(kind=dp), dimension(3), intent(in)	q,
		real(kind=dp), dimension(3), intent(in)	w,
		real(kind=dp), intent(in)	zetainv,
		real(kind=dp), intent(in)	etainv,
		real(kind=dp), intent(in)	zetapetainv,
		real(kind=dp), intent(in)	rho,
		integer, intent(in)	m_max,
		real(kind=dp), dimension(:)	f
	)

Definition at line 80 of file libint_wrapper.F.

◆ cp_libint_set_params_eri_deriv()

subroutine, public libint_wrapper::cp_libint_set_params_eri_deriv	(	type(cp_libint_t)	libint,
		real(kind=dp), dimension(3), intent(in)	a,
		real(kind=dp), dimension(3), intent(in)	b,
		real(kind=dp), dimension(3), intent(in)	c,
		real(kind=dp), dimension(3), intent(in)	d,
		real(kind=dp), dimension(3), intent(in)	p,
		real(kind=dp), dimension(3), intent(in)	q,
		real(kind=dp), dimension(3), intent(in)	w,
		real(kind=dp), intent(in)	zeta_a,
		real(kind=dp), intent(in)	zeta_b,
		real(kind=dp), intent(in)	zeta_c,
		real(kind=dp), intent(in)	zeta_d,
		real(kind=dp), intent(in)	zetainv,
		real(kind=dp), intent(in)	etainv,
		real(kind=dp), intent(in)	zetapetainv,
		real(kind=dp), intent(in)	rho,
		integer, intent(in)	m_max,
		real(kind=dp), dimension(:)	f
	)

Definition at line 332 of file libint_wrapper.F.

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◆ cp_libint_set_params_eri()

subroutine, public libint_wrapper::cp_libint_set_params_eri	(	type(cp_libint_t)	libint,
		real(kind=dp), dimension(3), intent(in)	a,
		real(kind=dp), dimension(3), intent(in)	b,
		real(kind=dp), dimension(3), intent(in)	c,
		real(kind=dp), dimension(3), intent(in)	d,
		real(kind=dp), intent(in)	zetainv,
		real(kind=dp), intent(in)	etainv,
		real(kind=dp), intent(in)	zetapetainv,
		real(kind=dp), intent(in)	rho,
		real(kind=dp), dimension(3), intent(in)	p,
		real(kind=dp), dimension(3), intent(in)	q,
		real(kind=dp), dimension(3), intent(in)	w,
		integer, intent(in)	m_max,
		real(kind=dp), dimension(:)	f
	)

Definition at line 582 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 843 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 878 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 912 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 955 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 997 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 1031 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 1069 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 1085 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 1097 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 1115 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 1127 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 1139 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 1151 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 1163 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 1175 of file libint_wrapper.F.

◆ cp_libint_cleanup_eri1()

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

Definition at line 1185 of file libint_wrapper.F.

◆ cp_libint_cleanup_3eri()

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

Definition at line 1195 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 1205 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 1215 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 1225 of file libint_wrapper.F.

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◆ cp_libint_static_init()

subroutine, public libint_wrapper::cp_libint_static_init

Definition at line 1235 of file libint_wrapper.F.

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◆ cp_libint_static_cleanup()

subroutine, public libint_wrapper::cp_libint_static_cleanup

Definition at line 1243 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 59 of file libint_wrapper.F.

◆ libderiv_max_am1

integer, parameter, public libint_wrapper::libderiv_max_am1 = libint_max_am

Definition at line 62 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 63 of file libint_wrapper.F.

◆ build_eri_size

integer, parameter, public libint_wrapper::build_eri_size = libint_max_am

Definition at line 66 of file libint_wrapper.F.

◆ build_deriv1_eri_size

integer, parameter, public libint_wrapper::build_deriv1_eri_size = libderiv_max_am1

Definition at line 67 of file libint_wrapper.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ cp_libint_set_params_eri_screen()

◆ cp_libint_set_params_eri_deriv()

◆ cp_libint_set_params_eri()

◆ 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