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 More...
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 More...
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 More...
subroutine, public	libxsmm_abc_contract (abcint, sabc, tsphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer)
	3-center contraction routine from primitive cartesain Gaussians to spherical Gaussian functions. Exploits LIBXSMM for performance, falls back to BLAS if LIBXSMM not available. Requires pre-allocation of work buffers and pre-transposition of the sphi_a array. Requires the LIBXSMM library to be initialized somewhere before this routine is called. More...

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 libxsmm_abc_contract 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 51 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 99 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 159 of file ai_contraction_sphi.F.

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libxsmm_abc_contract()

subroutine, public ai_contraction_sphi::libxsmm_abc_contract	(	real(dp), dimension(*)	abcint,
		real(dp), dimension(*)	sabc,
		real(dp), dimension(:, :)	tsphi_a,
		real(dp), dimension(:, :)	sphi_b,
		real(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,
		real(dp), dimension(nsgfa*ncob)	cpp_buffer,
		real(dp), dimension(nsgfa*nsgfb*ncoc)	ccp_buffer
	)

3-center contraction routine from primitive cartesain Gaussians to spherical Gaussian functions. Exploits LIBXSMM for performance, falls back to BLAS if LIBXSMM not available. Requires pre-allocation of work buffers and pre-transposition of the sphi_a array. Requires the LIBXSMM library to be initialized somewhere before this routine is called.

Parameters

abcint	contracted integrals
sabc	uncontracted integrals
tsphi_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	...
ccp_buffer	...

Note

tested from version 1.9.0 of libxsmm

Definition at line 245 of file ai_contraction_sphi.F.

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