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bug in UG0F2
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12
input/dft
12
input/dft
@ -5,30 +5,30 @@
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# LDA = 1: S51,CC-S51
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3,PBE
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# Hybrid = 4: HF,B3LYP,PBE
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4 HF
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1 S51
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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: PW92,VWN3,VWN5,eVWN5
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,LYP,PBE
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# Hybrid = 4: HF,B3LYP,PBE
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0 H
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0 H
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.5 0.0
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0.0 0.0
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# N-centered?
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# N-centered?
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F
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F
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# Parameters for CC weight-dependent exchange functional
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# Parameters for CC weight-dependent exchange functional
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@ -1,9 +1,9 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD DCD CCSD CCSD(T)
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# CCD DCD CCSD CCSD(T)
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F F T F
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F F F F
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F F
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# CIS* CIS(D) CID CISD FCI
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# CIS* CIS(D) CID CISD FCI
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.000000001 F 5 1 1 T F
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1024 0.000000001 T 5 1 1 F 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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@ -79,7 +79,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
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! Compute self-energy !
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! Compute self-energy !
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!---------------------!
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!---------------------!
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call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
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!-----------------------------------!
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!-----------------------------------!
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! Solve the quasi-particle equation !
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! Solve the quasi-particle equation !
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