subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole) ! Print one-electron energies and other stuff for qsGW implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas,nO,nSCF double precision,intent(in) :: ENuc,EcRPA,Conv,thresh double precision,intent(in) :: eHF(nBas),eGW(nBas),c(nBas),P(nBas,nBas) double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas) double precision,intent(in) :: Z(nBas),SigC(nBas,nBas) double precision,intent(in) :: dipole(ncart) ! Local variables integer :: x,ixyz,HOMO,LUMO double precision :: Gap,ET,EV,EJ,Ex,Ec double precision,external :: trace_matrix ! Output variables double precision,intent(out) :: EqsGW ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGW(LUMO)-eGW(HOMO) ! Compute energies ET = trace_matrix(nBas,matmul(P,T)) EV = trace_matrix(nBas,matmul(P,V)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K)) Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC)) EqsGW = ET + EV + EJ + Ex + Ec ! Dump results write(*,*)'-------------------------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' else write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation' endif write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' write(*,*)'-------------------------------------------------------------------------------' do x=1,nBas 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)') & '|',x,'|',eHF(x)*HaToeV,'|',SigC(x,x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsGW total energy :',EqsGW + ENuc,' au' write(*,'(2X,A30,F15.6,A3)') 'qsGW exchange energy :',Ex,' au' write(*,'(2X,A30,F15.6,A3)') 'qsGW correlation energy :',Ec,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------' write(*,*) ! Dump results for final iteration if(Conv < thresh) then write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' Summary ' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au' write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au' write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(A50)') '-----------------------------------------' write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGW MO coefficients' write(*,'(A50)') '---------------------------------------' call matout(nBas,nBas,c) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGW MO energies' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eGW) write(*,*) endif end subroutine print_qsGW