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https://github.com/pfloos/quack
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47 lines
966 B
Fortran
47 lines
966 B
Fortran
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subroutine restricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
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! Select LDA correlation functional
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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)
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! Output variables
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double precision,intent(out) :: Ec
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! Select correlation functional
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select case (DFA)
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! Hartree-Fock
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case ('HF')
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Ec = 0d0
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case ('RVWN5')
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call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec)
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case ('RMFL20')
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call RMFL20_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine restricted_lda_correlation_energy
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