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https://github.com/pfloos/quack
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70 lines
1.9 KiB
Fortran
70 lines
1.9 KiB
Fortran
subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute the correlation potential 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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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,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,allocatable :: FcLDA(:,:,:)
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double precision,allocatable :: FcGGA(:,:,:)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Memory allocation
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select case (DFA)
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case('HF')
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Fc(:,:,:) = 0d0
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case('B3LYP')
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allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
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aC = 0.81d0
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call unrestricted_lda_correlation_potential('VWN3 ',nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
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call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
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Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
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case('BHHLYP')
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allocate(FcGGA(nBas,nBas,nspin))
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call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case('PBE')
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allocate(FcGGA(nBas,nBas,nspin))
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call unrestricted_gga_correlation_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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case default
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call print_warning('!!! Hybrid correlation potential not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_correlation_potential
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