mirror of https://github.com/pfloos/quack
34 lines
645 B
Fortran
34 lines
645 B
Fortran
subroutine exchange_matrix_AO_basis(nBas,P,ERI,K)
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! Compute exchange matrix in the AO basis
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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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double precision,intent(in) :: P(nBas,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 :: mu,nu,la,si
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! Output variables
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double precision,intent(out) :: K(nBas,nBas)
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K = 0d0
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do nu=1,nBas
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do si=1,nBas
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do la=1,nBas
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do mu=1,nBas
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K(mu,nu) = K(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
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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
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