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https://github.com/pfloos/quack
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fix bug
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20281b2c8d
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@ -6,14 +6,14 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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1 S51
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4 B3LYP
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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1 VWN5
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4 B3LYP
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# quadrature grid SG-n
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0
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# Number of states in ensemble (nEns)
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@ -1,5 +1,5 @@
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14
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Aza-naphthalene,^1A_g,CC3/cc-pVTZ
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C 0.00000000 0.70770032 0.00000000
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C 0.00000000 -0.70770032 0.00000000
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C 2.25666080 0.70974464 0.00000000
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@ -13,4 +13,4 @@ N -1.15520116 -1.42251481 0.00000000
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H 3.19442032 1.24604053 0.00000000
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H -3.19442032 1.24604053 0.00000000
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H 3.19442032 -1.24604053 0.00000000
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H -3.19442032 -1.24604053 0.00000000
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H -3.19442032 -1.24604053 0.00000000
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@ -1,5 +1,5 @@
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12
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Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
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C 1.43654376 0.00000000 0.00000000
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C -1.43654376 0.00000000 0.00000000
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C 0.67018012 1.26325165 0.00000000
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@ -11,4 +11,4 @@ O -2.65968513 0.00000000 0.00000000
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H 1.25530716 2.17131386 0.00000000
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H 1.25530716 -2.17131386 0.00000000
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H -1.25530716 2.17131386 0.00000000
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H -1.25530716 -2.17131386 0.00000000
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H -1.25530716 -2.17131386 0.00000000
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@ -50,9 +50,9 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
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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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call unrestricted_lda_exchange_potential(1,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_gga_exchange_potential(2,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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@ -63,7 +63,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
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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_gga_exchange_potential(2,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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@ -72,7 +72,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
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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_gga_exchange_potential(3,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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