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https://github.com/pfloos/quack
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52 lines
1.1 KiB
Fortran
52 lines
1.1 KiB
Fortran
subroutine density(doDrift,nBas,nWalk,P,gAO,dgAO,g,dg)
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! Calculate the Green functions
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implicit none
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! Input variables
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logical,intent(in) :: doDrift
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integer,intent(in) :: nBas,nWalk
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double precision,intent(in) :: P(nBas,nBas),gAO(nWalk,2,nBas),dgAO(nWalk,2,3,nBas)
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! Local variables
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integer :: iW,iEl,ixyz,mu,nu
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! Output variables
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double precision,intent(out) :: g(nWalk,2),dg(nWalk,2,3)
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g = 0d0
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do iW=1,nWalk
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do iEl=1,2
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do mu=1,nBas
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do nu=1,nBas
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g(iW,iEl) = g(iW,iEl) + gAO(iW,iEl,mu)*P(mu,nu)*gAO(iW,iEl,nu)
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enddo
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enddo
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enddo
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enddo
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if(doDrift) then
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dg = 0d0
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do iW=1,nWalk
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do iEl=1,2
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do ixyz=1,3
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do mu=1,nBas
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do nu=1,nBas
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dg(iW,iEl,ixyz) = dg(iW,iEl,ixyz) &
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+ P(mu,nu)*(dgAO(iW,iEl,ixyz,mu)*gAO(iW,iEl,nu) &
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+ gAO(iW,iEl,mu)*dgAO(iW,iEl,ixyz,nu))
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enddo
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enddo
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enddo
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enddo
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enddo
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endif
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end subroutine density
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