Calculation of contracted, spherical Gaussian integrals using the (OS) integral scheme. Routines for the following two-center integrals: i) (a|O(r12)|b) where O(r12) is the overlap, coulomb operator etc. ii) (aba) and (abb) s-overlaps. More...

Functions/Subroutines
subroutine, public	int_operators_r12_ab_os (r12_operator, vab, dvab, rab, fba, fbb, omega, r_cutoff, calculate_forces)
	Calcululates the two-center integrals of the type (a\|O(r12)\|b) using the OS scheme.

subroutine, public	int_overlap_ab_os (sab, dsab, rab, fba, fbb, calculate_forces, debug, dmax)
	calculate overlap integrals (a,b)

subroutine, public	int_ra2m_ab_os (sab, dsab, rab, fba, fbb, m, calculate_forces)
	calculate integrals (a\|(r-Ra)^(2m)\|b)

subroutine, public	int_overlap_aba_os (abaint, dabdaint, rab, oba, obb, fba, calculate_forces, debug, dmax)
	calculate integrals (a,b,fa)

subroutine, public	int_overlap_abb_os (abbint, dabbint, rab, oba, obb, fbb, calculate_forces, debug, dmax)
	calculate integrals (a,b,fb)

subroutine, public	int_overlap_aabb_os (saabb, oba, obb, rab, debug, dmax)
	calculate overlap integrals (aa,bb)

Detailed Description

Calculation of contracted, spherical Gaussian integrals using the (OS) integral scheme. Routines for the following two-center integrals: i) (a|O(r12)|b) where O(r12) is the overlap, coulomb operator etc. ii) (aba) and (abb) s-overlaps.

History: created [06.2015] 05.2019: Added truncated coulomb operator (A. Bussy)

Author: Dorothea Golze

Function/Subroutine Documentation

◆ int_operators_r12_ab_os()

subroutine, public generic_os_integrals::int_operators_r12_ab_os	(	integer, intent(in)	r12_operator,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dvab,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	fba,
		type(gto_basis_set_type), pointer	fbb,
		real(kind=dp), intent(in), optional	omega,
		real(kind=dp), intent(in), optional	r_cutoff,
		logical, intent(in)	calculate_forces
	)

Calcululates the two-center integrals of the type (a|O(r12)|b) using the OS scheme.

Parameters

r12_operator	the integral operator, which depends on r12=\|r1-r2\|
vab	integral matrix of spherical contracted Gaussian functions
dvab	derivative of the integrals
rab	distance vector between center A and B
fba	basis at center A
fbb	basis at center B
omega	parameter in the operator
r_cutoff	the cutoff in case of truncated coulomb operator
calculate_forces	...

Definition at line 76 of file generic_os_integrals.F.

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◆ int_overlap_ab_os()

subroutine, public generic_os_integrals::int_overlap_ab_os	(	real(kind=dp), dimension(:, :), intent(inout)	sab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dsab,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	fba,
		type(gto_basis_set_type), pointer	fbb,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	debug,
		real(kind=dp), intent(inout)	dmax
	)

calculate overlap integrals (a,b)

Parameters

sab	integral (a,b)
dsab	derivative of sab with respect to A
rab	distance vector between center A and B
fba	basis at center A
fbb	basis at center B
calculate_forces	...
debug	integrals are debugged by recursive routines if requested
dmax	maximal deviation between integrals when debugging

Definition at line 269 of file generic_os_integrals.F.

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◆ int_ra2m_ab_os()

subroutine, public generic_os_integrals::int_ra2m_ab_os	(	real(kind=dp), dimension(:, :), intent(inout)	sab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dsab,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	fba,
		type(gto_basis_set_type), pointer	fbb,
		integer, intent(in)	m,
		logical, intent(in)	calculate_forces
	)

calculate integrals (a|(r-Ra)^(2m)|b)

Parameters

sab	integral (a\|(r-Ra)^(2m)\|b)
dsab	derivative of sab with respect to A
rab	distance vector between center A and B
fba	fba basis at center A
fbb	fbb basis at center B
m	exponent m in operator (r-Ra)^(2m)
calculate_forces	...

Definition at line 397 of file generic_os_integrals.F.

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◆ int_overlap_aba_os()

subroutine, public generic_os_integrals::int_overlap_aba_os	(	real(kind=dp), dimension(:, :, :), allocatable	abaint,
		real(kind=dp), dimension(:, :, :, :), optional, allocatable	dabdaint,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	oba,
		type(gto_basis_set_type), pointer	obb,
		type(gto_basis_set_type), pointer	fba,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	debug,
		real(kind=dp), intent(inout)	dmax
	)

calculate integrals (a,b,fa)

Parameters

abaint	integral (a,b,fa)
dabdaint	derivative of abaint with respect to A
rab	distance vector between center A and B
oba	orbital basis at center A
obb	orbital basis at center B
fba	auxiliary basis set at center A
calculate_forces	...
debug	integrals are debugged by recursive routines if requested
dmax	maximal deviation between integrals when debugging

Definition at line 504 of file generic_os_integrals.F.

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◆ int_overlap_abb_os()

subroutine, public generic_os_integrals::int_overlap_abb_os	(	real(kind=dp), dimension(:, :, :), allocatable	abbint,
		real(kind=dp), dimension(:, :, :, :), optional, allocatable	dabbint,
		real(kind=dp), dimension(3), intent(in)	rab,
		type(gto_basis_set_type), pointer	oba,
		type(gto_basis_set_type), pointer	obb,
		type(gto_basis_set_type), pointer	fbb,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	debug,
		real(kind=dp), intent(inout)	dmax
	)

calculate integrals (a,b,fb)

Parameters

abbint	integral (a,b,fb)
dabbint	derivative of abbint with respect to A
rab	distance vector between center A and B
oba	orbital basis at center A
obb	orbital basis at center B
fbb	auxiliary basis set at center B
calculate_forces	...
debug	integrals are debugged by recursive routines if requested
dmax	maximal deviation between integrals when debugging

Definition at line 666 of file generic_os_integrals.F.

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◆ int_overlap_aabb_os()

subroutine, public generic_os_integrals::int_overlap_aabb_os	(	real(kind=dp), dimension(:, :, :, :), pointer	saabb,
		type(gto_basis_set_type), pointer	oba,
		type(gto_basis_set_type), pointer	obb,
		real(kind=dp), dimension(3), intent(in)	rab,
		logical, intent(in)	debug,
		real(kind=dp), intent(inout)	dmax
	)

calculate overlap integrals (aa,bb)

Parameters

saabb	integral (aa,bb)
oba	orbital basis at center A
obb	orbital basis at center B
rab	...
debug	integrals are debugged by recursive routines if requested
dmax	maximal deviation between integrals when debugging

Definition at line 823 of file generic_os_integrals.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ int_operators_r12_ab_os()

◆ int_overlap_ab_os()

◆ int_ra2m_ab_os()

◆ int_overlap_aba_os()

◆ int_overlap_abb_os()

◆ int_overlap_aabb_os()