diff --git a/src_complex/initialsh.f90 b/src_complex/initialsh.f90 index 587196e..a82c18c 100644 --- a/src_complex/initialsh.f90 +++ b/src_complex/initialsh.f90 @@ -16,12 +16,17 @@ subroutine set_subband(lelecsh,lholesh,ieband_min,ieband_max,ihband_min,ihband_m ieband_max,& ihband_min,& ihband_max + + if(ieband_min==0 .and. ieband_max==0) then + ieband_min = ncbmin + ieband_max = ibndmax + endif + if(ihband_min==0 .and. ihband_max==0) then + ihband_min = ibndmin + ihband_max = nvbmax + endif + if(lelecsh) then - if(ieband_min==0 .and. ieband_max==0) then - ieband_min = ncbmin - ieband_max = ibndmax - endif - if(ieband_min < ibndmin) then write(stdout,"(A,I9,1X,A3,1X,I9)") "Error! The parameter: ieband_min need to set between ", ibndmin,"and",ibndmax stop @@ -47,10 +52,6 @@ subroutine set_subband(lelecsh,lholesh,ieband_min,ieband_max,ihband_min,ihband_m endif if(lholesh) then - if(ihband_min==0 .and. ihband_max==0) then - ihband_min = ibndmin - ihband_max = nvbmax - endif if(ihband_min < ibndmin) then write(stdout,"(A,I9,A3,I9)") "Error! The parameter: ihband_min need to set between ", ibndmin,"and",ibndmax diff --git a/src_complex/write_sh_information.f90 b/src_complex/write_sh_information.f90 index aaa77fd..5614200 100644 --- a/src_complex/write_sh_information.f90 +++ b/src_complex/write_sh_information.f90 @@ -63,7 +63,7 @@ subroutine write_initial_information(iaver,nmodes,nqtotf,wf,phQ,phP) else write(stdout,"(/,A)") " time(fs) rt(s) hsur& & E_h(eV) T_ph(eV) U_ph(eV) E_ph(eV) E_tot(eV)" - write(stdout,"(F11.2,F11.2,I5,5(1X,F11.4))") 0.00,0.00,& + write(stdout,"(F9.2,F9.2,I5,5(1X,F11.4))") 0.00,0.00,& ihsurface,-e_h(ihsurface)*ryd2eV,& SUM_phK*ryd2eV,SUM_phU*ryd2eV,SUM_phE*ryd2eV,(E_h(ihsurface)+SUM_phE)*ryd2eV endif @@ -71,7 +71,7 @@ subroutine write_initial_information(iaver,nmodes,nqtotf,wf,phQ,phP) if(lelecsh) then write(stdout,"(/,A)") " time(fs) rt(s) esur& & E_e(eV) T_ph(eV) U_ph(eV) E_ph(eV) E_tot(eV)" - write(stdout,"(F11.2,F11.2,I5,5(1X,F11.4))") 0.00,0.00,& + write(stdout,"(F9.2,F9.2,I5,5(1X,F11.4))") 0.00,0.00,& iesurface,e_e(iesurface)*ryd2eV,& SUM_phK*ryd2eV,SUM_phU*ryd2eV,SUM_phE*ryd2eV,(E_e(iesurface)+SUM_phE)*ryd2eV else @@ -113,7 +113,7 @@ subroutine write_initial_information(iaver,nmodes,nqtotf,wf,phQ,phP) !do ifre=1,nhfre csit_h(:,isnap) = csit_h(:,isnap)+REAL(c_h(:)*CONJG(c_h(:))) wsit_h(:,isnap) = wsit_h(:,isnap)+REAL(w_h(:)*CONJG(w_h(:))) - psit_h(:,isnap) = psit_h(:,isnap)+P_h(:,iesurface)**2 + psit_h(:,isnap) = psit_h(:,isnap)+P_h(:,ihsurface)**2 pes_h(1:nhfre,isnap) = pes_h(1:nhfre,isnap)-E_h(1:nhfre) if(iaver == 1) pes_one_h(1:nhfre,isnap) = -E_h(1:nhfre) !enddo