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https://github.com/pfloos/quack
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54 lines
1.2 KiB
Fortran
54 lines
1.2 KiB
Fortran
subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
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! Select GGA exchange functional for energy calculation
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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double precision,intent(in) :: drho(ncart,nGrid)
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! Output variables
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double precision :: Ex
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select case (DFA)
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case (1)
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call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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case (2)
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call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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case (3)
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call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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case (4)
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call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,&
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Cx_choice,Ex)
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case default
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call print_warning('!!! GGA exchange energy not available !!!')
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stop
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end select
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end subroutine gga_exchange_energy
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