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fix reg in MP2

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This commit is contained in:
Pierre-Francois Loos 2023-01-12 10:20:12 +01:00
parent e41097e8c2
commit ab6a8c7357
3 changed files with 3 additions and 3 deletions
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2
src/GF/G0F2.f90
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@ -81,7 +81,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
! Print results ! Print results
call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z,ENuc,ERHF,Ec) call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z,ENuc,ERHF,Ec)
! Perform BSE2 calculation ! Perform BSE2 calculation

2
src/GF/evGF2.f90
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@ -104,7 +104,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Print results ! Print results
call MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec) call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec) call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec)
! DIIS extrapolation ! DIIS extrapolation

2
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