diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch')
| -rwxr-xr-x | var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch | 45 |
1 files changed, 45 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch new file mode 100755 index 0000000000..39db87ea7d --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch @@ -0,0 +1,45 @@ +Index: src/dplot/dplot_input.F +=================================================================== +--- src/dplot/dplot_input.F (revision 27986) ++++ src/dplot/dplot_input.F (revision 27987) +@@ -63,6 +63,7 @@ + iroot = 1 + ltransden = .true. + ldiffden = .false. ++ tol_rho = 1d-40 + c + c try to get a scf movecs + c +@@ -263,10 +264,10 @@ + 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 +Index: src/dplot/dplot_dump.F +=================================================================== +--- src/dplot/dplot_dump.F (revision 27986) ++++ src/dplot/dplot_dump.F (revision 27987) +@@ -90,7 +90,7 @@ + . 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 @@ + 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 |