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https://github.com/pfloos/quack
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bit of cleanup in qsUGW but still bug
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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10 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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@ -21,6 +21,7 @@ subroutine MOtoAO_transform(nBas,S,c,B,A)
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double precision,intent(out) :: A(nBas,nBas)
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! Memory allocation
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allocate(Sc(nBas,nBas))
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Sc = matmul(S,c)
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@ -1,5 +1,4 @@
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subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
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subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
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! Print one-electron energies and other stuff for qsUGW
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@ -74,7 +74,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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logical :: dRPA = .true.
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logical :: print_W = .false.
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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@ -93,7 +93,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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double precision,allocatable :: err(:,:)
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! Hello world
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@ -131,7 +131,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),Z(nBas), &
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Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
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error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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err(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -143,7 +143,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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eGW(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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rcond = 0d0
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!------------------------------------------------------------------------
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@ -200,15 +200,15 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! Compute commutator and convergence criteria
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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err = 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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if(nSCF > 1) Conv = maxval(abs(err))
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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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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
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end if
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! Diagonalize Hamiltonian in AO basis
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@ -273,7 +273,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
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deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
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! Perform BSE calculation
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@ -241,16 +241,20 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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err(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is))
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end do
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if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
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if(nSCF > 1) Conv = maxval(abs(err))
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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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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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end if
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! Transform Fock matrix in orthogonal basis
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do is=1,nspin
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