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fix bug
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@ -6,7 +6,7 @@
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# GGA = 2: B88,G96,PBE
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# GGA = 2: B88,G96,PBE
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# Hybrid = 4: B3LYP,PBE0
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# Hybrid = 4: B3LYP,PBE0
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 S51
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2 B88
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# correlation rung:
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# correlation rung:
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# Hartree = 0: H
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# Hartree = 0: H
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# LDA = 1: VWN5,eVWN5
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# LDA = 1: VWN5,eVWN5
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@ -19,8 +19,8 @@
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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3
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3
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# occupation numbers
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# occupation numbers
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1 1 0 0 0 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 1 0 0 0 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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0 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 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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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.0000001 T 5 1 1 T
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128 0.0000001 T 5 1 1 F
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -223,7 +223,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns)
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rhow(:,:) = rhow(:,:) + wEns(iEns)*rho(:,:,iEns)
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end do
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end do
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if(xc_rung > 1 .and. xc_rung /= 666) then
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if(xc_rung > 1) then
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! Ground state density
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! Ground state density
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