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https://github.com/pfloos/quack
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add GW+C in evGW
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@ -146,9 +146,11 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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end if
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end if
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! Cumulant expansion
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!--------------------!
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! Cumulant expansion !
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!--------------------!
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eHF,eGW,Z)
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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@ -205,6 +205,12 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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end if
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end if
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!--------------------!
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! Cumulant expansion !
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!--------------------!
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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! Deallocate memory
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! Deallocate memory
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deallocate(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)
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deallocate(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)
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