mirror of https://github.com/pfloos/quack
40 lines
1.2 KiB
Fortran
40 lines
1.2 KiB
Fortran
subroutine AOtoMO_ERI_GHF(nBas,nBas2,c1,c2,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)
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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) :: nBas
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integer,intent(in) :: nBas2
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: c1(nBas,nBas2)
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double precision,intent(in) :: c2(nBas,nBas2)
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! Local variables
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double precision,allocatable :: scr(:,:,:,:)
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integer :: mu,nu,la,si
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integer :: i,j,k,l
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! Output variables
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double precision,intent(out) :: ERI_MO(nBas2,nBas2,nBas2,nBas2)
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! Memory allocation
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allocate(scr(nBas2,nBas2,nBas2,nBas2))
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call dgemm('T','N',nBas**3,nBas2,nBas,1d0,ERI_AO,nBas,c1(1,1),nBas,0d0,scr,nBas**3)
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call dgemm('T','N',nBas**2*nBas2,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas**2*nBas2)
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call dgemm('T','N',nBas*nBas2**2,nBas2,nBas,1d0,ERI_MO,nBas,c1(1,1),nBas,0d0,scr,nBas*nBas2**2)
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call dgemm('T','N',nBas2**3,nBas2,nBas,1d0,scr,nBas,c2(1,1),nBas,0d0,ERI_MO,nBas2**3)
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end subroutine
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