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https://github.com/pfloos/quack
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remove COHSEX and modify phLR in GW routines
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a2c38aa03b
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@ -813,7 +813,7 @@ program QuAcK
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc)
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc)
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else
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
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call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
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linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
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linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
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end if
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end if
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@ -841,7 +841,7 @@ program QuAcK
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else
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else
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc)
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end if
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end if
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@ -870,7 +870,7 @@ program QuAcK
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else
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else
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
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