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https://github.com/pfloos/quack
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55 lines
1.3 KiB
Fortran
55 lines
1.3 KiB
Fortran
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subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute the correlation LDA part of the derivative discontinuity
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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,nspin)
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! Local variables
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nsp,nEns)
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! Select correlation functional
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select case (DFA)
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! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
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case ('W38')
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Ec(:,:) = 0d0
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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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Ec(:,:) = 0d0
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! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
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case ('LF19')
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call LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),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 lda_correlation_derivative_discontinuity
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