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https://github.com/pfloos/quack
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fix bug in evGT
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ab45790280
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@ -5,11 +5,11 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
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256 0.00001 T 5 T 0.0 F F T F F
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# ACFDT: AC Kx XBS
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T F T
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 10.0
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H 0.0 0.0 0.7
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@ -36,6 +36,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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chi = 0d0
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do kc=1,nS
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eps = Omega(kc)**2 + eta**2
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! chi = chi + lambda*rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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enddo
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@ -36,6 +36,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_
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chi = 0d0
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do kc=1,nS
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eps = OmRPA(kc)**2 + eta**2
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! chi = chi + lambda*rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
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chi = chi + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
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enddo
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@ -140,7 +140,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI_MO(:,:,:,:), &
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI_MO(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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@ -157,7 +157,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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! Compute linear response
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI_MO(:,:,:,:), &
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI_MO(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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@ -97,6 +97,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
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call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
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rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
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! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
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end if
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