QuAcK/src/MBPT/print_qsGW.f90

subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcGM,EcRPA,EqsGW,dipole)

! Print one-electron energies and other stuff for qsGW

  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)        :: EcGM
  double precision,intent(in)        :: EcRPA
  double precision,intent(in)        :: Conv
  double precision,intent(in)        :: thresh
  double precision,intent(in)        :: eHF(nBas)
  double precision,intent(in)        :: eGW(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                            :: x,ixyz,HOMO,LUMO
  double precision                   :: Gap,ET,EV,EJ,Ex
  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))
  EqsGW = ET + EV + EJ + Ex 

! 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:',ENuc + EqsGW,' au'
  write(*,'(2X,A30,F15.6,A3)') '    qsGW exchange    energy:',Ex,' au'
  write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' 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)') ' Hartree      energy: ',EJ,' au'
    write(*,'(A32,1X,F16.10,A3)') ' Exchange     energy: ',Ex,' au'
    write(*,'(A32,1X,F16.10,A3)') ' Correlation  energy: ',EcGM,' 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