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missing parameter in MP2 call was preventing qsGF2 from running

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Antoine Marie 2023-01-23 10:12:44 +01:00
parent e41097e8c2
commit 0e32c9c65c
1 changed files with 1 additions and 1 deletions
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src/GF/qsGF2.f90
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@ -220,7 +220,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
! Correlation energy ! Correlation energy
call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec) call MP2(regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
! Total energy ! Total energy