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https://github.com/pfloos/quack
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91 lines
2.5 KiB
Fortran
91 lines
2.5 KiB
Fortran
subroutine basis_correction(nBas,nO,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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ERI,e,c,P,eG0W0)
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! Compute the basis set incompleteness error
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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) :: nO
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integer,intent(in) :: nShell
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integer,intent(in) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(in) :: CenterShell(maxShell,ncart),DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: eG0W0(nBas)
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! Local variables
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integer :: SGn
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integer :: nRad
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integer :: nAng
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integer :: nGrid
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double precision,allocatable :: root(:,:)
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double precision,allocatable :: weight(:)
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double precision,allocatable :: AO(:,:)
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double precision,allocatable :: dAO(:,:,:)
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double precision,allocatable :: MO(:,:)
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double precision,allocatable :: dMO(:,:,:)
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double precision,allocatable :: rho(:)
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double precision,allocatable :: f(:)
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double precision,allocatable :: mu(:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Basis set incompleteness correction |'
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write(*,*)'************************************************'
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write(*,*)
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! Set quadrature grid
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SGn = 1
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call read_grid(SGn,nRad,nAng,nGrid)
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! Memory allocation
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allocate(root(ncart,nGrid),weight(nGrid))
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allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid),MO(nBas,nGrid),dMO(ncart,nBas,nGrid))
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allocate(rho(nGrid),f(nGrid),mu(nGrid))
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! Calculate AO values at grid points
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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! Calculate MO values at grid points
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call MO_values_grid(nBas,nGrid,c,AO,dAO,MO,dMO)
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! Compute one-electron density at grid points
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call density(nGrid,nBas,P,AO,rho)
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! Compute range-sepration function
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call f_grid(nBas,nO,nGrid,MO,ERI,f)
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call mu_grid(nGrid,rho,f,mu)
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! Compute energy correction
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call ec_srlda(nGrid,weight,rho,mu)
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! Compute orbital corrections
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call fc_srlda(nBas,nGrid,weight,MO,rho,mu,eG0W0)
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end subroutine basis_correction
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