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https://github.com/pfloos/quack
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59 lines
1.2 KiB
Fortran
59 lines
1.2 KiB
Fortran
subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
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! Select the unrestrited version of the LDA correlation functional
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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) :: rho(nGrid,nspin)
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! Output variables
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double precision,intent(out) :: Ec(nsp)
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! Select correlation functional
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select case (DFA)
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! Hartree-Fock
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case ('HF')
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Ec(:) = 0d0
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case ('W38')
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call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
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case ('PW92')
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call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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case ('VWN3')
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call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
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case ('VWN5')
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call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
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case ('C16')
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call UC16_lda_correlation_energy(nGrid,weight,rho,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_energy
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