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https://github.com/pfloos/quack
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49 lines
1.2 KiB
Fortran
49 lines
1.2 KiB
Fortran
subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Select GGA exchange functional for potential calculation
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=12),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)
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double precision,intent(in) :: drho(3,nGrid)
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Select GGA exchange functional
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select case (DFA)
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case ('G96')
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call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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case ('B88')
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call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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case ('PBE')
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call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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case default
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call print_warning('!!! GGA exchange potential not available !!!')
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stop
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end select
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end subroutine unrestricted_gga_exchange_potential
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