Merge pull request #4626 from markdewing/be_orb_opt_mixed_prec

Fix Be orbital optimization test

tests/molecules/Be_STO/CMakeLists.txt

@@ -61,28 +61,31 @@ if(NOT QMC_COMPLEX)
     BE_STO_SHORT)
 
 
-  # Test orbital rotation optimization.  Energy is HF value.  Error comes from
-  #  visual inspection of an ensemble of runs.
-  list(APPEND BE_STO_OPT_SHORT LocalEnergy -14.57302313 0.05)
-
-  qmc_run_and_check_custom_scalar(
-    BASE_NAME
-    short-Be_STO-orb_opt
-    BASE_DIR
-    "${qmcpack_SOURCE_DIR}/tests/molecules/Be_STO"
-    PREFIX
-    be_opt
-    INPUT_FILE
-    be_opt.in.xml
-    PROCS
-    1
-    THREADS
-    16
-    SERIES
-    6
-    SCALAR_VALUES
-    BE_STO_OPT_SHORT)
+  if(NOT QMC_MIXED_PRECISION)
+    # Test orbital rotation optimization.  Energy is HF value.  Error comes from
+    #  visual inspection of an ensemble of runs.
+    list(APPEND BE_STO_OPT_SHORT LocalEnergy -14.57302313 0.05)
 
+    qmc_run_and_check_custom_scalar(
+      BASE_NAME
+      short-Be_STO-orb_opt
+      BASE_DIR
+      "${qmcpack_SOURCE_DIR}/tests/molecules/Be_STO"
+      PREFIX
+      be_opt
+      INPUT_FILE
+      be_opt.in.xml
+      PROCS
+      1
+      THREADS
+      16
+      SERIES
+      4
+      SCALAR_VALUES
+      BE_STO_OPT_SHORT)
+  else()
+    message(VERBOSE "Skipping Be_STO orb_opt tests because linear optimizer is not supported by mixed precision builds (QMC_MIXED_PRECISION=1)")
+  endif()
 else()
   message(VERBOSE "Skipping Be_STO tests because STO basis sets are not supported by complex build (QMC_COMPLEX=1)")
 endif()