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https://github.com/pfloos/quack
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35 lines
657 B
Fortran
35 lines
657 B
Fortran
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subroutine Coulomb_matrix_AO_basis(nBas,P,G,J)
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! Compute Coulomb 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) :: G(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) :: J(nBas,nBas)
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J = 0d0
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do si=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do mu=1,nBas
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J(mu,nu) = J(mu,nu) + P(la,si)*G(mu,la,nu,si)
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enddo
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enddo
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enddo
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enddo
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end subroutine Coulomb_matrix_AO_basis
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