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https://github.com/pfloos/quack
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bug fix in qsUGW
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fc4a062326
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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F F F
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F F T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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128 0.0000001 T 10 1 1 T
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128 0.0000001 T 5 1 1 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T T T T
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F 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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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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F F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,5 +1,5 @@
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9
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Furan,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 1.09204092 -0.31777753
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C 0.00000000 -1.09204092 -0.31777753
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C 0.00000000 0.71623383 0.98604985
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@ -1,4 +1,4 @@
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subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
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! Print one-electron energies and other stuff for evGW
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@ -9,10 +9,10 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: Conv
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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@ -32,7 +32,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1,ispin)
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LUMO(ispin) = eGW(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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@ -57,7 +57,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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@ -72,7 +72,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + ERHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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@ -1,6 +1,5 @@
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subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole)
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! Print one-electron energies and other stuff for qsGW
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implicit none
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@ -32,11 +31,13 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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LUMO = HOMO + 1
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Gap = eGW(LUMO)-eGW(HOMO)
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! Compute energies
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ET = trace_matrix(nBas,matmul(P,T))
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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Ec = 0.5d0*trace_matrix(nBas,matmul(P,SigC))
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Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC))
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EqsGW = ET + EV + EJ + Ex + Ec
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! Dump results
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@ -49,12 +50,12 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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endif
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','e_QP-e_HF (eV)','|','Z','|','e_QP (eV)','|'
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do x=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',x,'|',eHF(x)*HaToeV,'|',(eGW(x)-eHF(x))*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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'|',x,'|',eHF(x)*HaToeV,'|',SigC(x,x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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@ -1,4 +1,4 @@
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subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole)
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! Print one-electron energies and other stuff for qsUGW
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@ -21,6 +21,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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double precision,intent(in) :: EqsGW
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: cGW(nBas,nBas,nspin)
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double precision,intent(in) :: PGW(nBas,nBas,nspin)
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@ -84,7 +85,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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@ -94,15 +95,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsUGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsUGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'qsUGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
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write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',sum(Ex(:))
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write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',sum(Ec(:))
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write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
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write(*,'(2X,A30,F15.6)') ' qsUGW total energy =',EqsGW + ENuc
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write(*,'(2X,A30,F15.6)') ' qsUGW exchange energy =',sum(Ex(:))
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write(*,'(2X,A30,F15.6)') ' qsUGW correlation energy =',sum(Ec(:))
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write(*,'(2X,A30,F15.6)') 'RPA@qsUGW correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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@ -308,33 +308,34 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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do is=1,nspin
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ET(is) = trace_matrix(nBas,matmul(P(:,:,is),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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do is=1,nspin
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EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(2) = 1.0d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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do is=1,nspin
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Ex(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
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end do
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! Correlation energy
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Ec(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,1)))
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Ec(2) = trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,2)))
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Ec(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),SigC(:,:,2)))
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Ec(1) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1)))
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Ec(2) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) &
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+ 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1)))
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Ec(3) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2)))
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! Total energy
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@ -345,7 +346,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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!------------------------------------------------------------------------
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole)
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call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigCp,Z,dipole)
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enddo
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!------------------------------------------------------------------------
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