subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC,Z,EqsGF2,dipole) ! Print one-electron energies and other stuff for qsGF2 implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: Conv double precision,intent(in) :: thresh double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF2(nBas) double precision,intent(in) :: c(nBas) double precision,intent(in) :: 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 :: q,ixyz,HOMO,LUMO double precision :: Gap,ET,EV,EJ,Ex,Ec double precision,external :: trace_matrix ! Output variables double precision,intent(out) :: EqsGF2 ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF2(LUMO)-eGF2(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)) EqsGF2 = 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 q=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)') & '|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF2(q)*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)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsGF2 total energy:',EqsGF2 + ENuc,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGF2 exchange energy:',Ex,' 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)') ' Hartree 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: ',EqsGF2,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF2,' 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)') ' qsGF2 MO coefficients' write(*,'(A50)') '---------------------------------------' call matout(nBas,nBas,c) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGF2 MO energies' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eGF2) write(*,*) endif end subroutine print_qsGF2