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https://github.com/pfloos/quack
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45 lines
835 B
Fortran
45 lines
835 B
Fortran
subroutine f_grid(nBas,nO,nGrid,MO,ERI,f)
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! Compute f
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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) :: nO
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integer,intent(in) :: nGrid
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double precision,intent(in) :: MO(nBas,nGrid)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: p,q
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integer :: i,j
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integer :: iG
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! Output variables
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double precision,intent(out) :: f(nGrid)
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! Initialization
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f(:) = 0d0
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do p=1,nBas
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do q=1,nBas
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do i=1,nO
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do j=1,nO
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do iG=1,ngrid
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f(iG) = f(iG) + MO(p,iG)*MO(q,iG)*ERI(p,q,i,j)*MO(i,iG)*MO(j,iG)
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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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end subroutine f_grid
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