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39 lines
733 B
Fortran
39 lines
733 B
Fortran
subroutine density(nGrid,nBas,P,AO,rho)
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! Calculate 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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! Local variables
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integer :: iG,mu,nu
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! Output variables
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double precision,intent(out) :: rho(nGrid)
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rho(:) = 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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rho(iG) = rho(iG) + AO(mu,iG)*P(mu,nu)*AO(nu,iG)
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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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rho(iG) = max(0d0,rho(iG))
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enddo
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end subroutine density
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