ai_contraction_sphi Module Reference

Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi which is part of the gto_basis_set_type. More...

Functions/Subroutines
subroutine, public	ab_contract (abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb)
	contract overlap integrals (a,b) and transfer to spherical Gaussians
subroutine, public	abc_contract (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc)
	contract three-center overlap integrals (a,b,c) and transfer to spherical Gaussians
subroutine, public	abcd_contract (abcdint, sabcd, sphi_a, sphi_b, sphi_c, sphi_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd)
	contract four-center overlap integrals (a,b,c,d) and transfer to spherical Gaussians
subroutine, public	abc_contract_xsmm (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer, prefac, pstfac)
	3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian functions using BLAS dgemm. Requires pre-transposition of the sphi_a array. The call-side shall DEALLOCATE buffers end of scope or after last use. This function ALLOCATEs or grows the work buffers as necessary.

Detailed Description

Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi which is part of the gto_basis_set_type.

History

-added abc_contract_xsmm routine, A. Bussy (04.2020)

Author

Dorothea Golze (05.2016)

Function/Subroutine Documentation

ab_contract()

subroutine, public ai_contraction_sphi::ab_contract	(	real(kind=dp), dimension(:, :), intent(inout)	abint,
		real(kind=dp), dimension(:, :), intent(in)	sab,
		real(kind=dp), dimension(:, :), intent(in)	sphi_a,
		real(kind=dp), dimension(:, :), intent(in)	sphi_b,
		integer, intent(in)	ncoa,
		integer, intent(in)	ncob,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb
	)

contract overlap integrals (a,b) and transfer to spherical Gaussians

Parameters

abint	contracted, normalized integrals of spherical Gaussians
sab	uncontracted, unnormalized integrals of primitive Cartesian Gaussians
sphi_a	contraction matrix for center a
sphi_b	contraction matrix for center b
ncoa	number of cartesian orbitals on a
ncob	number of cartesian orbitals on b
nsgfa	number of spherical Gaussian functions on a
nsgfb	number of spherical Gaussian functions on b

Definition at line 46 of file ai_contraction_sphi.F.

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abc_contract()

subroutine, public ai_contraction_sphi::abc_contract	(	real(kind=dp), dimension(:, :, :)	abcint,
		real(kind=dp), dimension(:, :, :)	sabc,
		real(kind=dp), dimension(:, :)	sphi_a,
		real(kind=dp), dimension(:, :)	sphi_b,
		real(kind=dp), dimension(:, :)	sphi_c,
		integer, intent(in)	ncoa,
		integer, intent(in)	ncob,
		integer, intent(in)	ncoc,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc
	)

contract three-center overlap integrals (a,b,c) and transfer to spherical Gaussians

Parameters

abcint	contracted, normalized integrals of spherical Gaussians
sabc	uncontracted, unnormalized integrals of primitive Cartesian Gaussians
sphi_a	contraction matrix for center a
sphi_b	contraction matrix for center b
sphi_c	contraction matrix for center c
ncoa	number of cartesian orbitals on a
ncob	number of cartesian orbitals on b
ncoc	number of cartesian orbitals on c
nsgfa	number of spherical Gaussian functions on a
nsgfb	number of spherical Gaussian functions on b
nsgfc	number of spherical Gaussian functions on c

Definition at line 98 of file ai_contraction_sphi.F.

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abcd_contract()

subroutine, public ai_contraction_sphi::abcd_contract	(	real(kind=dp), dimension(:, :, :, :), intent(inout)	abcdint,
		real(kind=dp), dimension(:, :, :, :), intent(in)	sabcd,
		real(kind=dp), dimension(:, :), intent(in)	sphi_a,
		real(kind=dp), dimension(:, :), intent(in)	sphi_b,
		real(kind=dp), dimension(:, :), intent(in)	sphi_c,
		real(kind=dp), dimension(:, :), intent(in)	sphi_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
	)

contract four-center overlap integrals (a,b,c,d) and transfer to spherical Gaussians

Parameters

abcdint	contracted, normalized integrals of spherical Gaussians
sabcd	uncontracted, unnormalized integrals of primitive Cartesian Gaussians
sphi_a	contraction matrix for center a
sphi_b	contraction matrix for center b
sphi_c	contraction matrix for center c
sphi_d	contraction matrix for center d
ncoa	number of cartesian orbitals on a
ncob	number of cartesian orbitals on b
ncoc	number of cartesian orbitals on c
ncod	number of cartesian orbitals on d
nsgfa	number of spherical Gaussian functions on a
nsgfb	number of spherical Gaussian functions on b
nsgfc	number of spherical Gaussian functions on c
nsgfd	number of spherical Gaussian functions on d

Definition at line 160 of file ai_contraction_sphi.F.

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abc_contract_xsmm()

subroutine, public ai_contraction_sphi::abc_contract_xsmm	(	real(kind=dp), dimension(:, :, :)	abcint,
		real(kind=dp), dimension(*), intent(in), target	sabc,
		real(kind=dp), dimension(:, :), intent(in), target, contiguous	sphi_a,
		real(kind=dp), dimension(:, :), intent(in), target, contiguous	sphi_b,
		real(kind=dp), dimension(:, :), intent(in), target, contiguous	sphi_c,
		integer, intent(in)	ncoa,
		integer, intent(in)	ncob,
		integer, intent(in)	ncoc,
		integer, intent(in)	nsgfa,
		integer, intent(in)	nsgfb,
		integer, intent(in)	nsgfc,
		real(kind=dp), dimension(:), allocatable, target	cpp_buffer,
		real(kind=dp), dimension(:), allocatable, target	ccp_buffer,
		real(kind=dp), intent(in), optional	prefac,
		real(kind=dp), intent(in), optional	pstfac
	)

3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian functions using BLAS dgemm. Requires pre-transposition of the sphi_a array. The call-side shall DEALLOCATE buffers end of scope or after last use. This function ALLOCATEs or grows the work buffers as necessary.

Parameters

abcint	contracted integrals
sabc	uncontracted integrals
sphi_a	assumed to have dimensions nsgfa x ncoa
sphi_b	assumed to have dimensions ncob x nsgfb
sphi_c	assumed to have dimensions ncoc x nsgfc
ncoa	...
ncob	...
ncoc	...
nsgfa	...
nsgfb	...
nsgfc	...
cpp_buffer	Buffer used for intermediate results (automatically allocated).
ccp_buffer	Buffer used for intermediate results (automatically allocated).
prefac	Prefactor which is finally multiplied into abcint (default: 1.0).
pstfac	Factor used to consider initial abcint (default: 0.0).

Definition at line 248 of file ai_contraction_sphi.F.

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