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https://github.com/pfloos/quack
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50 lines
1.4 KiB
Fortran
50 lines
1.4 KiB
Fortran
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
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rho,Cx_choice,doNcentered,LZx,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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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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,nEns)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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! Output variables
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double precision :: LZx(nspin)
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double precision :: Ex(nspin,nEns)
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! Select correlation functional
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select case (DFA)
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case (1)
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call S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
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case (2)
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call CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
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Cx_choice,doNcentered,LZx,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 lda_exchange_individual_energy
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