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rename GW routines
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@ -145,8 +145,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
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else
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else
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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end if
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end if
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@ -286,4 +286,4 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
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if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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end subroutine G0W0
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end subroutine
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@ -1,4 +1,4 @@
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subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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subroutine GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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! Compute renormalization factor for GW
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! Compute renormalization factor for GW
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@ -69,4 +69,4 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
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Z(:) = 1d0/(1d0 - Z(:))
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine renormalization_factor
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end subroutine
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@ -1,4 +1,4 @@
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subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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subroutine GW_self_energy(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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! Compute correlation part of the self-energy
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! Compute correlation part of the self-energy
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@ -130,4 +130,4 @@ end do
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end if
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end if
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end subroutine self_energy_correlation
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end subroutine
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@ -1,4 +1,4 @@
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subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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subroutine GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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! Compute diagonal of the correlation part of the self-energy
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! Compute diagonal of the correlation part of the self-energy
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@ -108,4 +108,4 @@ subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,r
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end if
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end if
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end subroutine self_energy_correlation_diag
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end subroutine
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@ -168,8 +168,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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else
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else
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call GW_self_energy_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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end if
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end if
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@ -338,4 +338,4 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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end if
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end if
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end subroutine evGW
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end subroutine
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@ -193,8 +193,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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else
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else
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call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call GW_self_energy(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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call GW_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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endif
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endif
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@ -349,4 +349,4 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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end if
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end if
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end subroutine qsGW
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end subroutine
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