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https://github.com/pfloos/quack
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fix bug in UG0F2 and evUGF2
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@ -3,7 +3,7 @@
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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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F F F F
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F F T F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW*
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,9 +1,9 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.0000001 F 5 1 1 T F
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1024 0.000000001 F 5 1 1 T F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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64 0.0000000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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@ -105,7 +105,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
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! Compute MP2 correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
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! Dump results
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@ -126,7 +126,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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! Compute MP2 correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
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! Print results
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