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https://github.com/pfloos/quack
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40 lines
1.2 KiB
Fortran
40 lines
1.2 KiB
Fortran
subroutine AOtoMO_ERI(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
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! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
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! bra and ket are the spin of (bra1 bra2|ket1 ket2) = <bra1 ket1|bra2 ket2>
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: bra1,bra2
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integer,intent(in) :: ket1,ket2
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integer,intent(in) :: nBas
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas),c(nBas,nBas,nspin)
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! Local variables
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double precision,allocatable :: scr(:,:,:,:)
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integer :: mu,nu,la,si,i,j,k,l
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! Output variables
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double precision,intent(out) :: ERI_MO(nBas,nBas,nBas,nBas)
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! Memory allocation
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allocate(scr(nBas,nBas,nBas,nBas))
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! Four-index transform via semi-direct O(N^5) algorithm
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,ket2), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra2), size(c,1), 0d0, ERI_MO, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO, nBas**3)
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end subroutine
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