mirror of https://github.com/pfloos/quack
54 lines
1.0 KiB
Fortran
54 lines
1.0 KiB
Fortran
subroutine dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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! Compute density matrix based on the occupation numbers
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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) :: nNuc
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: ixyz
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integer :: iNuc
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integer :: mu,nu
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! Output variables
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double precision,intent(out) :: dipole(ncart)
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! Initialization
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dipole(:) = 0d0
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! Loop over cartesian components
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do ixyz=1,ncart
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! Nuclear part
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do iNuc=1,nNuc
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dipole(ixyz) = dipole(ixyz) + ZNuc(iNuc)*rNuc(iNuc,ixyz)
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end do
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! Electronic part
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do nu=1,nBas
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do mu=1,nBas
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dipole(ixyz) = dipole(ixyz) - P(mu,nu)*dipole_int(mu,nu,ixyz)
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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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