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B3LYP works
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input/dft
18
input/dft
@ -1,26 +1,26 @@
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# Restricted or unrestricted KS calculation
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eDFT-UKS
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# exchange rung:
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# Hartree = 0
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# Hartree = 0: H
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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# Hybrid = 4: B3LYP,PBE0
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# Hartree-Fock = 666
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2 B88
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# MGGA = 3:
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# Hybrid = 4: HF,B3,PBE
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4 B3
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# Hybrid = 4:
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# Hartree-Fock = 666
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2 LYP
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# MGGA = 3:
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# Hybrid = 4: HF,B88,PBE
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4 LYP
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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3
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# occupation numbers
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1 1 1 1 1 0 0 0 0 0 0 0 0 0 0
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1 1 1 1 1 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F T F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -9,7 +9,7 @@
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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@ -1,58 +0,0 @@
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subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
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! Select LDA correlation potential
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: LDA_centered
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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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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) :: AO(nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Select exchange functional
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select case (DFA)
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case ('RS51')
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call RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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case ('US51')
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call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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case ('RMFL20')
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call RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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case ('RCC')
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call RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
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case ('UCC')
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call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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stop
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end select
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end subroutine lda_exchange_potential
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@ -18,10 +18,6 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
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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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@ -56,12 +52,7 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
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case(4)
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aC = 0.81d0
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call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,EcLDA)
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call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
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Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
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call unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
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end select
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@ -61,14 +61,7 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
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case(4)
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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(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
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call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
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Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
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call unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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end select
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@ -26,9 +26,6 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
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! Local variables
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double precision :: ExLDA,ExGGA,ExMGGA,ExHF
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double precision :: cX,aX,aC
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! Output variables
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double precision,intent(out) :: Ex
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@ -46,41 +43,26 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
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case(1)
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call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
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rho,ExLDA,Cx_choice)
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Ex = ExLDA
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rho,Ex,Cx_choice)
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! GGA functionals
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case(2)
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call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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Ex = ExGGA
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call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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! MGGA functionals
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case(3)
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call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExMGGA)
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Ex = ExMGGA
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call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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! Hybrid functionals
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case(4)
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cX = 0.20d0
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aX = 0.72d0
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aC = 0.81d0
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call unrestricted_lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA,Cx_choice)
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call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
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call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExLDA &
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+ cX*(ExHF - ExLDA) &
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+ aX*(ExGGA - ExLDA)
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call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, &
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rho,drho,Ex,Cx_choice)
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end select
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@ -67,18 +67,8 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
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case(4)
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allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
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cX = 0.20d0
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aX = 0.72d0
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call unrestricted_lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA,Cx_choice)
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call unrestricted_gga_exchange_potential(DFA,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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+ cX*(FxHF(:,:) - FxLDA(:,:)) &
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+ aX*(FxGGA(:,:) - FxLDA(:,:))
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call 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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end select
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@ -36,7 +36,8 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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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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@ -39,7 +39,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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call print_warning('!!! LDA exchange potential not available !!!')
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stop
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end select
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