change the saveinf.f90

xh125 · Oct 10, 2021 · 8684652 · 8684652
1 parent 712faa6
commit 8684652
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Showing 2 changed files with 8 additions and 8 deletions.
diff --git a/src_complex/lvcsh.f90 b/src_complex/lvcsh.f90
@@ -593,7 +593,7 @@ program lvcsh
 
     if(lelecsh) then
       write(stdout,"(/,A)") "Plotting electron non-adiabatic dynamica Information."
-      call plot_pes(nefre,nsnap,pes_one_e,pes_e,wsit_e,pes_e_file)
+      call plot_pes(nefre,nefre_sh,nsnap,pes_one_e,pes_e,wsit_e,pes_e_file)
       call plot_csit(nefre,nsnap,naver,csit_e,csit_e_file)
       call plot_wsit(nefre,nsnap,naver,wsit_e,wsit_e_file)
       call plot_psit(nefre,nsnap,naver,psit_e,psit_e_file)
@@ -605,7 +605,7 @@ program lvcsh
 
     if(lholesh) then
       write(stdout,"(/,A)") "Plotting hole non-adiabatic dynamica Information."
-      call plot_pes(nhfre,nsnap,pes_one_h,pes_h,wsit_h,pes_h_file)
+      call plot_pes(nhfre,nhfre_sh,nsnap,pes_one_h,pes_h,wsit_h,pes_h_file)
       call plot_csit(nhfre,nsnap,naver,csit_h,csit_h_file)
       call plot_wsit(nhfre,nsnap,naver,wsit_h,wsit_h_file)
       call plot_psit(nhfre,nsnap,naver,psit_h,psit_h_file)

diff --git a/src_complex/saveinf.f90 b/src_complex/saveinf.f90
@@ -788,9 +788,9 @@ subroutine read_pes(inode,icore,nfre,nsnap,naver,pes_one,pes,pes_file)
 
   end subroutine read_pes
 
-  subroutine plot_pes(nfre,nsnap,pes_one,pes,wsit,pes_file)
+  subroutine plot_pes(nfre,nfre_sh,nsnap,pes_one,pes,wsit,pes_file)
     implicit none
-    integer , intent(in) :: nfre,nsnap
+    integer , intent(in) :: nfre,nfre_sh,nsnap
     real(kind=dp),intent(in) :: pes_one(0:nfre,0:nsnap),pes(0:nfre,0:nsnap),wsit(1:nfre,0:nsnap)
     character(len=*),intent(in) :: pes_file
 
@@ -807,10 +807,10 @@ subroutine plot_pes(nfre,nsnap,pes_one,pes,wsit,pes_file)
     pes_unit = io_file_unit()
     call open_file(pes_file_,pes_unit)
 		write(pes_unit,"(A)") "USing the first trajecotry as an example to Plotting potential Energy Surface(PES),and the active PES."
-    write(pes_unit,"(*(1X,A12))") "time ","active_fpes",("pes"//trim(adjustl(cefree(ifre))),ifre=1,nfre)
-		write(pes_unit,"(*(1X,A12))") "fs  ","   eV     "  ,("  eV  ",ifre=1,nfre)
+    write(pes_unit,"(*(1X,A12))") "time ","active_fpes",("pes"//trim(adjustl(cefree(ifre))),ifre=1,nfre_sh)
+		write(pes_unit,"(*(1X,A12))") "fs  ","   eV     "  ,("  eV  ",ifre=1,nfre_sh)
     do isnap=0,nsnap
-			write(pes_unit,"(*(1X,E12.5))") dt*nstep*isnap*ry_to_fs,(pes_one(ifre,isnap),ifre=0,nfre)
+			write(pes_unit,"(*(1X,E12.5))") dt*nstep*isnap*ry_to_fs,(pes_one(ifre,isnap),ifre=0,nfre_sh)
     enddo
 
     call close_file(pes_file_,pes_unit)
@@ -825,7 +825,7 @@ subroutine plot_pes(nfre,nsnap,pes_one,pes,wsit,pes_file)
     write(pes_unit,"(*(1X,A12))") "time ","ave_PES","wsit      ","avePES(a)","avePES(1)","avePES(nfre)"
 		write(pes_unit,"(*(1X,A12))") " fs  ","   eV  ","w(ifre)**2","    eV   ","    eV   ","     eV     "
 
-		do ifre =1 , nfre
+		do ifre =1 , nfre_sh
 			!write(pes_unit,"(A,I12,1X,A12)") "#isurface=",ifre,"wsit"
 			do isnap=0,nsnap
 				if(ifre ==1 ) then