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https://github.com/pfloos/quack
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46 lines
1.3 KiB
Fortran
46 lines
1.3 KiB
Fortran
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
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doNcentered,kappa,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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integer,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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double precision,intent(in) :: rho(nGrid,nspin)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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! Output variables
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double precision :: Ec(nsp)
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! Select correlation functional
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select case (DFA)
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case (3)
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call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
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case (4)
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call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,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 unrestricted_lda_correlation_individual_energy
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