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fix bug in MP module

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This commit is contained in:
Pierre-Francois Loos 2023-07-17 14:24:49 +02:00
parent 95807231fe
commit af6a2038d6
2 changed files with 3 additions and 3 deletions
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4
input/methods
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@ -1,7 +1,7 @@
# RHF UHF RMOM UMOM KS # RHF UHF RMOM UMOM KS
T F F F F F T F F F
# MP2* MP3 # MP2* MP3
F F T T
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
F F F F F F F F F F
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD

2
src/QuAcK/QuAcK.f90
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@ -368,7 +368,7 @@ program QuAcK
if(doMP) then if(doMP) then
call cpu_time(start_MP) call cpu_time(start_MP)
call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) 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)
call cpu_time(end_MP) call cpu_time(end_MP)
t_MP = end_MP - start_MP t_MP = end_MP - start_MP