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https://github.com/pfloos/quack
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59 lines
1.5 KiB
Fortran
59 lines
1.5 KiB
Fortran
subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Compute the unrestricted version of the correlation energy for hybrid functionals
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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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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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double precision :: EcLDA(nsp)
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double precision :: EcGGA(nsp)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nsp)
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select case (DFA)
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case('HF')
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Ec(:) = 0d0
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case('B3LYP')
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aC = 0.81d0
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call unrestricted_lda_correlation_energy('VWN3 ',nEns,wEns,nGrid,weight,rho,EcLDA)
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call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
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Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
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case('BHHLYP')
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call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,Ec)
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case('PBE')
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call unrestricted_gga_correlation_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,Ec)
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case default
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call print_warning('!!! Hybrid correlation energy not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_energy
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