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rename print GF2
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@ -84,7 +84,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
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! Print results
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call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
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call print_G0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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! Perform BSE2 calculation
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@ -85,7 +85,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
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! Print results
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call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_G0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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! Perform BSE2 calculation
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@ -108,7 +108,7 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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! Print results
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call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
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call print_evRGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
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! DIIS extrapolation
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@ -111,7 +111,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
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! Print results
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call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
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call print_evRGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
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! DIIS extrapolation
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@ -1,4 +1,4 @@
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subroutine print_G0F2(nBas,nO,eHF,Sig,eGF,Z,ENuc,ERHF,Ec)
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subroutine print_RG0F2(nBas,nO,eHF,Sig,eGF,Z,ENuc,ERHF,Ec)
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! Print one-electron energies and other stuff for G0F2
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@ -1,4 +1,4 @@
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subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF,ENuc,ERHF,Ec)
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subroutine print_evRGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF,ENuc,ERHF,Ec)
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! Print one-electron energies and other stuff for G0F2
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@ -1,4 +1,4 @@
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subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole)
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subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole)
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! Print one-electron energies and other stuff for qsGF2
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@ -231,7 +231,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
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!------------------------------------------------------------------------
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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call print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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enddo
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!------------------------------------------------------------------------
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