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https://github.com/pfloos/quack
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47 lines
1.2 KiB
Fortran
47 lines
1.2 KiB
Fortran
subroutine restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
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! Compute LDA correlation 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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logical,intent(in) :: LDA_centered
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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) :: rho(nGrid)
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! Output variables
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double precision :: Ec
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! Select correlation functional
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select case (DFA)
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! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
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case ('VWN5')
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call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
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! Marut-Fromager-Loos weight-dependent correlation functional
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case ('MFL20')
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call RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),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_individual_energy
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