2021-02-14 22:52:17 +01:00
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subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
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ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
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! Compute the exchange 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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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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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,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)
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double precision,intent(in) :: drho(ncart,nGrid)
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integer,intent(in) :: Cx_choice
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! Local variables
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double precision,allocatable :: FxLDA(:,:),FxGGA(:,:)
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double precision :: a0,aX
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas)
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! Memory allocation
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select case (DFA)
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case('HF')
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = FxHF(:,:)
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2021-02-15 17:27:06 +01:00
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case('B3LYP')
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2021-02-14 22:52:17 +01:00
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allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
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a0 = 0.20d0
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aX = 0.72d0
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call unrestricted_lda_exchange_potential('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
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nBas,AO,rho,FxLDA,Cx_choice)
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call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = FxLDA(:,:) &
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+ a0*(FxHF(:,:) - FxLDA(:,:)) &
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+ aX*(FxGGA(:,:) - FxLDA(:,:))
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2021-02-15 17:27:06 +01:00
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case('BHHLYP')
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allocate(FxGGA(nBas,nBas))
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call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
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2021-02-14 22:52:17 +01:00
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case('PBE')
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allocate(FxGGA(nBas,nBas))
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call unrestricted_gga_exchange_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
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call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
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Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)
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case default
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call print_warning('!!! Hybrid exchange potential not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_exchange_potential
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