tol_rho was not set therefore values lt 1d-99 were messing up the cube format

This commit is contained in:
Edoardo Apra 2016-01-22 19:41:29 +00:00
parent 6cd7824654
commit f87321573e
2 changed files with 4 additions and 2 deletions

View file

@ -90,7 +90,7 @@ c
. No_Of_Spacings(3))
99498 format(6E13.5)
enddo
else
else
Do i = 1, nGrid
Write(Out_Unit,'(f15.10)')values(i)
End Do
@ -107,6 +107,7 @@ c
End Do
AppCh = Sum*Volume
Write(LuOut,*)
Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho
Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum
Write(LuOut,'(a,f30.5)')' Integration volume = ',volume
Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh

View file

@ -63,6 +63,7 @@ c
iroot = 1
ltransden = .true.
ldiffden = .false.
tol_rho = 1d-40
c
c try to get a scf movecs
c
@ -263,10 +264,10 @@ c
goto 10
c
1998 continue
tol_rho = 1d-15
If (.not. inp_f(tol_rho))
& Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
& INPUT_ERR)
tol_rho=max(1d-99,tol_rho)
goto 10
c
1999 continue