subroutine print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM) ! Print one-electron energies and other stuff for SOSEX implicit none include 'parameters.h' integer,intent(in) :: nBas,nO double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: EcRPA double precision,intent(in) :: EcGM double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: SigC(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eSOSEX(nBas) integer :: p,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eSOSEX(LUMO)-eSOSEX(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' One-shot SOSEX calculation ' 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 p=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)') & '|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eSOSEX(p)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO energy:',eSOSEX(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'SOSEX LUMO energy:',eSOSEX(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX total energy :',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX correlation energy:',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX total energy :',ENuc + ERHF + EcGM,' au' write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX correlation energy:',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine print_SOSEX