subroutine RGWC(dotest,nBas,eGW,Z) ! Perform GW+C calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest integer,intent(in) :: nBas double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Z(nBas) ! Local variables integer :: p double precision,allocatable :: eGWC(:) double precision,allocatable :: ZC(:) ! Output variables ! Hello world write(*,*) write(*,*)'*******************************' write(*,*)'* Restricted GW+C Calculation *' write(*,*)'*******************************' write(*,*) ! Memory allocation allocate(eGWC(nBas),ZC(nBas)) ! GW+C weights ZC(:) = exp(1d0 - 1d0/Z(:)) ! GW+C quasiparticles eGWC(:) = eGW(:) ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' GW+C 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_GW (eV)','|','e_GW+C (eV)','|','Z','|','ZC','|' 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,'|',eGW(p)*HaToeV,'|',eGWC(p)*HaToeV,'|',Z(p),'|',ZC(p),'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Testing zone ! if(dotest) then ! call dump_test_value('R','G0W0 correlation energy',EcRPA) ! call dump_test_value('R','G0W0 HOMO energy',eGW(nO)) ! call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1)) ! end if end subroutine