mirror of https://github.com/pfloos/quack
47 lines
829 B
Fortran
47 lines
829 B
Fortran
subroutine antisymmetrize_ERI(ispin,nBas,ERI,db_ERI)
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! Antisymmetrize ERIs
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implicit none
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! Input variables
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integer,intent(in) :: ispin,nBas
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,k,l
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! Output variables
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double precision,intent(out) :: db_ERI(nBas,nBas,nBas,nBas)
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if(ispin == 1) then
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do i=1,nBas
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do j=1,nBas
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do k=1,nBas
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do l=1,nBas
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db_ERI(i,j,k,l) = 2d0*ERI(i,j,k,l) - ERI(i,j,l,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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elseif(ispin == 2) then
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do i=1,nBas
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do j=1,nBas
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do k=1,nBas
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do l=1,nBas
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db_ERI(i,j,k,l) = ERI(i,j,k,l) - ERI(i,j,l,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 if
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end subroutine
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