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https://github.com/pfloos/quack
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45 lines
1.0 KiB
Fortran
45 lines
1.0 KiB
Fortran
subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Compute unrestricted GGA correlation energy
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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) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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integer :: iG
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double precision :: ra,rb,ga,gb
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! Output variables
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double precision :: Ec(nsp)
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select case (DFA)
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case ('LYP')
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call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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case ('PBE')
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call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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case default
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call print_warning('!!! GGA correlation energy not available !!!')
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stop
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end select
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end subroutine unrestricted_gga_correlation_energy
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