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https://github.com/pfloos/quack
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34 lines
568 B
Fortran
34 lines
568 B
Fortran
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subroutine phys_to_chem_ERI(nBas,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) :: nBas
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double precision,intent(inout):: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: p,q,r,s
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double precision,allocatable :: cERI(:,:,:,:)
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allocate(cERI(nBas,nBas,nBas,nBas))
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do p=1,nBas
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do q=1,nBas
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do r=1,nBas
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do s=1,nBas
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cERI(p,q,r,s) = ERI(p,r,q,s)
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enddo
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enddo
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enddo
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enddo
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ERI(:,:,:,:) = cERI(:,:,:,:)
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end subroutine phys_to_chem_ERI
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