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https://github.com/pfloos/quack
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51 lines
1.5 KiB
Fortran
51 lines
1.5 KiB
Fortran
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
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Cx_choice,doNcentered,kappa,Ex)
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! Compute LDA exchange 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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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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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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integer,intent(in) :: Cx_choice
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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 :: Ex
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! Select correlation functional
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select case (DFA)
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case ('S51')
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call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ex)
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case ('CC')
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call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
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Cx_choice,doNcentered,kappa,Ex)
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case default
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call print_warning('!!! LDA exchange individual energy not available !!!')
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stop
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end select
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end subroutine unrestricted_lda_exchange_individual_energy
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