mirror of https://github.com/pfloos/quack
86 lines
1.8 KiB
Fortran
86 lines
1.8 KiB
Fortran
subroutine AOtoMO_oooo(nBas,nO,cO,O,ooOoo)
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! AO to MO transformation of two-electron integrals for the block oooo
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! Semi-direct O(N^5) algorithm
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nO
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double precision,intent(in) :: cO(nBas,nO),O(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,allocatable :: scr1(:,:,:,:),scr2(:,:,:,:)
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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) :: ooOoo(nO,nO,nO,nO)
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! Memory allocation
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allocate(scr1(nBas,nBas,nBas,nBas),scr2(nBas,nBas,nBas,nBas))
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write(*,*)
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write(*,'(A42)') '----------------------------------------'
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write(*,'(A42)') ' AO to MO transformation for oooo block '
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write(*,'(A42)') '----------------------------------------'
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write(*,*)
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scr1 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do l=1,nO
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scr1(mu,nu,la,l) = scr1(mu,nu,la,l) + O(mu,nu,la,si)*cO(si,l)
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end do
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end do
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end do
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end do
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end do
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scr2 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do i=1,nO
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do l=1,nO
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scr2(i,nu,la,l) = scr2(i,nu,la,l) + cO(mu,i)*scr1(mu,nu,la,l)
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end do
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end do
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end do
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end do
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end do
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scr1 = 0d0
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do nu=1,nBas
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do la=1,nBas
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do i=1,nO
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do k=1,nO
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do l=1,nO
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scr1(i,nu,k,l) = scr1(i,nu,k,l) + scr2(i,nu,la,l)*cO(la,k)
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end do
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end do
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end do
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end do
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end do
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ooOoo = 0d0
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do nu=1,nBas
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do i=1,nO
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do j=1,nO
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do k=1,nO
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do l=1,nO
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ooOoo(i,j,k,l) = ooOoo(i,j,k,l) + cO(nu,j)*scr1(i,nu,k,l)
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end do
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end do
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end do
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end do
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end do
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deallocate(scr1,scr2)
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end subroutine
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