mirror of
https://github.com/pfloos/quack
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46 lines
1.0 KiB
Fortran
46 lines
1.0 KiB
Fortran
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subroutine gradient_density(nGrid,nBas,P,AO,dAO,drho)
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! Calculate gradient of the one-electron density
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,parameter :: thresh = 1d-15
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integer,intent(in) :: nGrid
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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) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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! Local variables
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integer :: ixyz,iG,mu,nu
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: drho(3,nGrid)
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drho(:,:) = 0d0
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do iG=1,nGrid
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do mu=1,nBas
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do nu=1,nBas
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do ixyz=1,3
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drho(ixyz,iG) = drho(ixyz,iG) &
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+ P(mu,nu)*(dAO(ixyz,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(ixyz,nu,iG))
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enddo
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enddo
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enddo
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enddo
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do iG=1,nGrid
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do ixyz=1,3
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if(abs(drho(ixyz,iG)) < thresh) drho(ixyz,iG) = thresh
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enddo
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enddo
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end subroutine gradient_density
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