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https://github.com/pfloos/quack
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47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute unrestricted GGA correlation potential
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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) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: 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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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(3,nGrid,nspin)
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! Local variables
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Select GGA exchange functional
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select case (DFA)
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case (1)
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call LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case (2)
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call PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case default
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call print_warning('!!! GGA correlation potential not available !!!')
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stop
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end select
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end subroutine gga_correlation_potential
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