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https://github.com/pfloos/quack
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45 lines
1.0 KiB
Fortran
45 lines
1.0 KiB
Fortran
subroutine MO_values_grid(nBas,nGrid,c,AO,dAO,MO,dMO)
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! Compute values of the MOs and their derivatives with respect to the cartesian coordinates
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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) :: nGrid
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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! Local variables
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integer :: p,mu,iG
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! Output variables
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double precision,intent(out) :: MO(nBas,nGrid)
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double precision,intent(out) :: dMO(ncart,nBas,nGrid)
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! Initialization
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MO(:,:) = 0d0
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dMO(:,:,:) = 0d0
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do p=1,nBas
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do mu=1,nBas
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do iG=1,ngrid
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MO(p,iG) = MO(p,iG) + c(mu,p)*AO(mu,iG)
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dMO(1,p,iG) = dMO(1,p,iG) + c(mu,p)*dAO(1,mu,iG)
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dMO(2,p,iG) = dMO(2,p,iG) + c(mu,p)*dAO(2,mu,iG)
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dMO(3,p,iG) = dMO(3,p,iG) + c(mu,p)*dAO(3,mu,iG)
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end do
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end do
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end do
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end subroutine MO_values_grid
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