bug fix for data corruption #1075

nwchemgit · Feb 5, 2025 · 253ba23 · 253ba23
1 parent be63aeb
commit 253ba23
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Showing 2 changed files with 8 additions and 5 deletions.
diff --git a/src/nwdft/rt_tddft/headers/rt_tddft.fh b/src/nwdft/rt_tddft/headers/rt_tddft.fh
@@ -47,14 +47,13 @@ C
 
 C
 C     Hardcoded limits to the number of geometries, fields, and
-C     excitation rules.  I think 100 is a sane choice (that is the
-C     default max number of geoms in nwchem).  I chose hardcoded max
+C     excitation rules.  I chose hardcoded max
 C     numbers since each of these are derived data types, and therefore
 C     there is no MA routine for allocating them.
 C
-      integer, parameter          :: rt_max_geoms = 100
-      integer, parameter          :: rt_max_fields = 100
-      integer, parameter          :: rt_max_excites = 100
+      integer, parameter          :: rt_max_geoms = 200
+      integer, parameter          :: rt_max_fields = 200
+      integer, parameter          :: rt_max_excites = 200
 
 
 

diff --git a/src/nwdft/rt_tddft/init/rt_tddft_init_geoms.F b/src/nwdft/rt_tddft/init/rt_tddft_init_geoms.F
@@ -98,6 +98,10 @@ subroutine rt_tddft_init_geoms (params)
 
       if (ngeom_rtdb .gt. max_geom_rtdb)
      $     call errquit(pname//"invalid ngeom_rtdb > max_geom_rtdb",0,0)
+
+      if (ngeom_rtdb .gt. rt_max_geoms)
+     $     call errquit(pname//"invalid ngeom_rtdb > rt_max_geoms",
+     G     ngeom_rtdb, 0)
 
       if (.not. rtdb_cget (params%rtdb,'geometry:names',
      $     ngeom_rtdb,names_rtdb))