subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K, & ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,SigC,Z,dipole) ! Print one-electron energies and other stuff for qsUGF2 implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) integer,intent(in) :: nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: ET(nspin) double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: Ec(nsp) double precision,intent(in) :: EqsGF2 double precision,intent(in) :: Conv double precision,intent(in) :: thresh double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: eGF2(nBas,nspin) double precision,intent(in) :: cGF2(nBas,nBas,nspin) double precision,intent(in) :: PGF2(nBas,nBas,nspin) double precision,intent(in) :: Ov(nBas,nBas) double precision,intent(in) :: T(nBas,nBas) double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: J(nBas,nBas,nspin) double precision,intent(in) :: K(nBas,nBas,nspin) double precision,intent(in) :: SigC(nBas,nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: dipole(ncart) ! Local variables integer :: p integer :: ispin,ixyz double precision :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) double precision :: S_exact,S2_exact double precision :: S,S2 double precision,external :: trace_matrix ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = eGF2(nO(ispin),ispin) LUMO(ispin) = eGF2(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eGF2(1,ispin) Gap(ispin) = 0d0 end if end do S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) S2 = S2_exact + nO(2) - sum(matmul(transpose(cGF2(:,1:nO(1),1)),matmul(Ov,cGF2(:,1:nO(2),2)))**2) S_exact = 0.5d0*dble(nO(1) - nO(2)) S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2) ! Dump results write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' else write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' end if write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,p,1)*HaToeV,SigC(p,p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' end do write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,*) ! Dump results for final iteration if(Conv < thresh) then write(*,*) write(*,'(A60)') '-------------------------------------------------' write(*,'(A40)') ' Summary ' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au' write(*,*) write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au' write(*,*) write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au' write(*,*) write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au' write(*,*) write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' write(*,*) write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2,' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0 write(*,'(A40,F13.6)') ' (exact) :',S2_exact write(*,'(A40,F13.6)') ' :',S2 write(*,'(A60)') '-------------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(A60)') '-------------------------------------------------' write(*,*) ! Print orbitals write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'qsUGF2 spin-up orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,cGF2(:,:,1)) write(*,*) write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'qsUGF2 spin-down orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,cGF2(:,:,2)) write(*,*) end if end subroutine