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tol_rho was not set therefore values lt 1d-99 were messing up the cube format
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parent
6cd7824654
commit
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2 changed files with 4 additions and 2 deletions
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@ -90,7 +90,7 @@ c
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. No_Of_Spacings(3))
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99498 format(6E13.5)
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enddo
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else
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else
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Do i = 1, nGrid
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Write(Out_Unit,'(f15.10)')values(i)
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End Do
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@ -107,6 +107,7 @@ c
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End Do
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AppCh = Sum*Volume
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Write(LuOut,*)
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Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho
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Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum
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Write(LuOut,'(a,f30.5)')' Integration volume = ',volume
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Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh
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@ -63,6 +63,7 @@ c
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iroot = 1
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ltransden = .true.
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ldiffden = .false.
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tol_rho = 1d-40
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c
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c try to get a scf movecs
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c
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@ -263,10 +264,10 @@ c
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goto 10
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c
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1998 continue
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tol_rho = 1d-15
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If (.not. inp_f(tol_rho))
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& Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
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& INPUT_ERR)
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tol_rho=max(1d-99,tol_rho)
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goto 10
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c
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1999 continue
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