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https://github.com/pfloos/quack
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40 lines
1.0 KiB
Fortran
40 lines
1.0 KiB
Fortran
subroutine restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
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! Compute GGA exchange energy for individual states
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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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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: rho(nGrid)
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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 correlation functional
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select case (DFA)
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case ('B88')
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call RB88_gga_exchange_individual_energy(nGrid,weight(:),rhow(:),drhow(:,:),rho(:),drho(:,:),Ex)
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case default
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call print_warning('!!! GGA exchange individual energy not available !!!')
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stop
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end select
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end subroutine restricted_gga_exchange_individual_energy
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