Documentation for module ai_contraction_sphi

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

source: ai_contraction_sphi.F
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public Subroutines/Functions:

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

SUBROUTINEabcd_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

Arguments:
REAL(dp),
INTENT(inout)
:: abcdint(:,:,:,:) contracted, normalized integrals of spherical Gaussians
REAL(dp),
INTENT(in)
:: sabcd(:,:,:,:) uncontracted, unnormalized integrals of primitive Cartesian Gaussians
REAL(dp),
INTENT(in)
:: sphi_a(:,:) contraction matrix for center a
REAL(dp),
INTENT(in)
:: sphi_b(:,:) contraction matrix for center b
REAL(dp),
INTENT(in)
:: sphi_c(:,:) contraction matrix for center c
REAL(dp),
INTENT(in)
:: sphi_d(:,:) contraction matrix for center d
INTEGER,
INTENT(in)
:: ncoa number of cartesian orbitals on a
INTEGER,
INTENT(in)
:: ncob number of cartesian orbitals on b
INTEGER,
INTENT(in)
:: ncoc number of cartesian orbitals on c
INTEGER,
INTENT(in)
:: ncod number of cartesian orbitals on d
INTEGER,
INTENT(in)
:: nsgfa number of spherical Gaussian functions on a
INTEGER,
INTENT(in)
:: nsgfb number of spherical Gaussian functions on b
INTEGER,
INTENT(in)
:: nsgfc number of spherical Gaussian functions on c
INTEGER,
INTENT(in)
:: nsgfd number of spherical Gaussian functions on d

SUBROUTINEabc_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

Arguments:
REAL(dp)
:: abcint(:,:,:) contracted, normalized integrals of spherical Gaussians
REAL(dp)
:: sabc(:,:,:) uncontracted, unnormalized integrals of primitive Cartesian Gaussians
REAL(dp)
:: sphi_a(:,:) contraction matrix for center a
REAL(dp)
:: sphi_b(:,:) contraction matrix for center b
REAL(dp)
:: sphi_c(:,:) contraction matrix for center c
INTEGER,
INTENT(in)
:: ncoa number of cartesian orbitals on a
INTEGER,
INTENT(in)
:: ncob number of cartesian orbitals on b
INTEGER,
INTENT(in)
:: ncoc number of cartesian orbitals on c
INTEGER,
INTENT(in)
:: nsgfa number of spherical Gaussian functions on a
INTEGER,
INTENT(in)
:: nsgfb number of spherical Gaussian functions on b
INTEGER,
INTENT(in)
:: nsgfc number of spherical Gaussian functions on c

SUBROUTINEab_contract(abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb)

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

Arguments:
REAL(dp),
INTENT(inout)
:: abint(:,:) contracted, normalized integrals of spherical Gaussians
REAL(dp),
INTENT(in)
:: sab(:,:) uncontracted, unnormalized integrals of primitive Cartesian Gaussians
REAL(dp),
INTENT(in)
:: sphi_a(:,:) contraction matrix for center a
REAL(dp),
INTENT(in)
:: sphi_b(:,:) contraction matrix for center b
INTEGER,
INTENT(in)
:: ncoa number of cartesian orbitals on a
INTEGER,
INTENT(in)
:: ncob number of cartesian orbitals on b
INTEGER,
INTENT(in)
:: nsgfa number of spherical Gaussian functions on a
INTEGER,
INTENT(in)
:: nsgfb number of spherical Gaussian functions on b