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fix dipole bug in qsGW
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@ -167,7 +167,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! AO to MO transformation of two-electron integrals
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
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call AOtoMO_transform(nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
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end do
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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@ -202,13 +202,13 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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if(nSCF > 1) Conv = maxval(abs(error))
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! DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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end if
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! Diagonalize Hamiltonian in AO basis
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@ -223,10 +223,6 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Save quasiparticles energy for next cycle
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if(nSCF > 1) Conv = maxval(abs(error))
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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@ -1,7 +1,6 @@
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subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
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dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
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nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
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dipole_int_bb,PHF,cHF,eHF)
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subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GW calculation
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@ -181,8 +180,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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!--------------------------------------------------
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
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call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
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call AOtoMO_transform(nBas,c(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
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call AOtoMO_transform(nBas,c(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
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end do
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! 4-index transform for (aa|aa) block
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@ -247,14 +246,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(minval(rcond(:)) > 1d-7) then
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do is=1,nspin
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if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), &
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F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is))
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end do
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else
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n_diis = 0
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end if
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! Transform Fock matrix in orthogonal basis
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@ -2,7 +2,7 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
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doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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@ -41,8 +41,6 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
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logical,intent(in) :: reg_MP
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: TDA
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integer,intent(in) :: maxSCF_GF,max_diis_GF
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@ -219,7 +219,7 @@ program QuAcK
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doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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