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https://github.com/pfloos/quack
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46 lines
1.1 KiB
Fortran
46 lines
1.1 KiB
Fortran
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
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! Select LDA exchange functional
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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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) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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! Output variables
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double precision,intent(out) :: Ex
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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 US51_lda_exchange_energy(nGrid,weight,rho,Ex)
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case (2)
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call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
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case default
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call print_warning('!!! LDA exchange energy not available !!!')
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stop
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end select
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end subroutine unrestricted_lda_exchange_energy
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