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https://github.com/pfloos/quack
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fix bug in MP module
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@ -1,7 +1,7 @@
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# RHF UHF RMOM UMOM KS
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# RHF UHF RMOM UMOM KS
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T F F F F
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F T F F F
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# MP2* MP3
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# MP2* MP3
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F F
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T T
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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F F F F F
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# drCCD rCCD crCCD lCCD
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# drCCD rCCD crCCD lCCD
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@ -368,7 +368,7 @@ program QuAcK
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if(doMP) then
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if(doMP) then
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call cpu_time(start_MP)
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call cpu_time(start_MP)
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call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF)
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call cpu_time(end_MP)
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call cpu_time(end_MP)
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t_MP = end_MP - start_MP
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t_MP = end_MP - start_MP
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