fixed same bug

xh125 · Oct 11, 2021 · 77f2678 · 77f2678
1 parent 8684652
commit 77f2678
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Showing 2 changed files with 13 additions and 12 deletions.
diff --git 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
@@ -63,15 +63,15 @@ 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
       else
         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