sPuReMD: minor build system refactoring (GMRES.{c,h} -> lin_alg.{c,h}).

sPuReMD/Makefile.am

@@ -4,7 +4,7 @@ bin_PROGRAMS = bin/spuremd
 bin_spuremd_SOURCES = src/ffield.c src/grid.c src/list.c src/lookup.c src/print_utils.c \
 		  src/reset_utils.c src/restart.c src/random.c src/tool_box.c src/traj.c \
 		  src/vector.c src/allocate.c src/analyze.c src/box.c src/system_props.c src/control.c \
-		  src/geo_tools.c src/neighbors.c src/GMRES.c src/QEq.c src/bond_orders.c \
+		  src/geo_tools.c src/neighbors.c src/lin_alg.c src/QEq.c src/bond_orders.c \
 		  src/single_body_interactions.c src/two_body_interactions.c \
 		  src/three_body_interactions.c src/four_body_interactions.c src/forces.c \
 		  src/integrate.c src/init_md.c src/testmd.c 
@@ -12,7 +12,7 @@ bin_spuremd_SOURCES = src/ffield.c src/grid.c src/list.c src/lookup.c src/print_
 include_HEADERS = src/mytypes.h src/ffield.h src/grid.h src/list.h src/lookup.h src/print_utils.h \
 		  src/reset_utils.h src/restart.h src/random.h src/tool_box.h src/traj.h \
 		  src/vector.h src/allocate.h src/analyze.h src/box.h src/system_props.h src/control.h \
-		  src/geo_tools.h src/neighbors.h src/GMRES.h src/QEq.h src/bond_orders.h \
+		  src/geo_tools.h src/neighbors.h src/lin_alg.h src/QEq.h src/bond_orders.h \
 		  src/single_body_interactions.h src/two_body_interactions.h \
 		  src/three_body_interactions.h src/four_body_interactions.h src/forces.h \
 		  src/integrate.h src/init_md.h

sPuReMD/src/QEq.c

@@ -20,9 +20,10 @@
   ----------------------------------------------------------------------*/
 
 #include "QEq.h"
+
 #include "allocate.h"
-#include "GMRES.h"
 #include "list.h"
+#include "lin_alg.h"
 #include "print_utils.h"
 #include "tool_box.h"
 #if defined(HAVE_SUPERLU_MT)

sPuReMD/src/init_md.c

@@ -24,8 +24,8 @@
 #include "box.h"
 #include "forces.h"
 #include "grid.h"
-#include "GMRES.h"
 #include "integrate.h"
+#include "lin_alg.h"
 #include "neighbors.h"
 #include "list.h"
 #include "lookup.h"

sPuReMD/src/GMRES.c → sPuReMD/src/lin_alg.c

@@ -19,7 +19,8 @@
   <http://www.gnu.org/licenses/>.
   ----------------------------------------------------------------------*/
 
-#include "GMRES.h"
+#include "lin_alg.h"
+
 #include "allocate.h"
 #include "list.h"
 #include "print_utils.h"
@@ -1918,21 +1919,18 @@ real condest( const sparse_matrix * const L, const sparse_matrix * const U )
         exit( INSUFFICIENT_MEMORY );
     }
 
-    for ( i = 0; i < N; ++i )
-    {
-        e[i] = 1.;
-    }
+    memset( e, 1., N * sizeof(real) );
 
     tri_solve( L, e, e, LOWER );
     tri_solve( U, e, e, UPPER );
 
     /* compute 1-norm of vector e */
-    c = fabs(e[0]);
+    c = FABS(e[0]);
     for ( i = 1; i < N; ++i)
     {
-        if ( fabs(e[i]) > c )
+        if ( FABS(e[i]) > c )
         {
-            c = fabs(e[i]);
+            c = FABS(e[i]);
         }
 
     }