Merge branch 'develop' into fix_multiplicity

2020-01-31 14:16:14 -05:00 · 2020-01-31 14:16:14 -05:00 · 68c959edd4
parent f47c85274e 7ec4b00cc1
commit 68c959edd4
57 changed files with 84 additions and 59 deletions
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@ -45,6 +45,8 @@ support GPU execution with OpenMP offload.

 See [list of open bugs](https://github.com/QMCPACK/qmcpack/issues?q=is%3Aissue+is%3Aopen+label%3Abug).

+- Use of reconfiguration in DMC is disabled since it is incorrect. [\#2254](https://github.com/QMCPACK/qmcpack/pull/2254)
+
 ### NEXUS

 - NEXUS has been transitioned to Python 3 and now requires it.
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -690,7 +690,7 @@ IF(HDF5_FOUND)
  ENDIF()
  SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${HDF5_LIBRARIES})
 ELSE(HDF5_FOUND)
-  MESSAGE(FATAL_ERROR "Require HDF5 1.6.4 or higher. Set HDF5_ROOT")
+  MESSAGE(FATAL_ERROR "HDF5 not found. Set HDF5_ROOT")
 ENDIF(HDF5_FOUND)

 #make sure we can find boost if it's not in /usr
--- a/manual/particleset.tex
+++ b/manual/particleset.tex
@ -77,6 +77,8 @@ The \ixml{particleset} blocks specify the particles in the QMC simulations: thei
 \begin{itemize}
 \item \ixml{name}/\ixml{id} \\
 Unique name for the particle set. Default is ``e" for electrons. ``i" or ``ion0" is typically used for ions. 
+For special cases where an empty particle set is needed, the special name ``empty" can be used to bypass
+the zero-size error check.
 \end{itemize}
 % Line 192 in ParticleIO/XMLParticleIO.cpp
 % Lines 144-145 in QMCApp/ParticleSetPool.cpp
--- a/nexus/lib/machines.py
+++ b/nexus/lib/machines.py
@ -27,7 +27,7 @@
 #    Supercomputer                                                   #
 #      Represents a generic supercomputer with a batch queue.        #
 #      Base class for specific supercomputers.                       #
-#      See Jaguar, Kraken, Taub, OIC5, Hopper, Edison, BlueWatersXE, #
+#      See Jaguar, Kraken, Golub, OIC5, Hopper, Edison, BlueWatersXE,#
 #        BlueWatersXK, Titan, EOS, Vesta, Cetus, Mira, Lonestar,     #
 #        Matisse, Komodo, and Amos                                   #
 #                                                                    #
@ -1975,13 +1975,13 @@ export MPI_MSGS_PER_PROC=32768



-class Taub(Supercomputer):
+class Golub(Supercomputer):

-    name = 'taub'
+    name = 'golub'

    def write_job_header(self,job):
        if job.queue is None:
-            job.queue='cse'
+            job.queue='secondary'
        #end if
        c=''
        c+='#PBS -q '+job.queue+'\n'
@ -3395,7 +3395,7 @@ for cores in range(1,128+1):
 #            nodes sockets cores ram qslots  qlaunch  qsubmit     qstatus    qdelete
 Jaguar(      18688,   2,     8,   32,  100,  'aprun',     'qsub',   'qstat',    'qdel')
 Kraken(       9408,   2,     6,   16,  100,  'aprun',     'qsub',   'qstat',    'qdel')
-Taub(          400,   2,     6,   24,   50, 'mpirun',     'qsub',   'qstat',    'qdel')
+Golub(          512,  2,     6,   32, 1000, 'mpirun',     'qsub',   'qstat',    'qdel')
 OIC5(           28,   2,    16,  128, 1000, 'mpirun',     'qsub',   'qstat',    'qdel')
 Edison(        664,   2,    12,   64,  100,   'srun',   'sbatch',  'squeue', 'scancel')
 Cori(         9688,   1,    68,   96,  100,   'srun',   'sbatch',  'squeue', 'scancel')
--- a/nexus/lib/structure.py
+++ b/nexus/lib/structure.py
@ -4989,7 +4989,12 @@ class Structure(Sobj):
    def get_atomic_numbers(self):
        an = []
        for e in self.elem:
-            an.append(ptable[e].atomic_number)
+            iselem,esymb = is_element(e,symbol=True)
+            if not iselem:
+                self.error('Atomic symbol, {}, not recognized'.format(esymb))
+            else:
+                an.append(ptable[esymb].atomic_number)
+            #end if
        #end for
        return array(an,dtype='intc')
    #end def get_atomic_numbers
--- a/src/Particle/ParticleSet.cpp
+++ b/src/Particle/ParticleSet.cpp
@ -149,7 +149,10 @@ void ParticleSet::set_quantum_domain(quantum_domains qdomain)
 void ParticleSet::resetGroups()
 {
  int nspecies = mySpecies.getTotalNum();
-  if (nspecies == 0)
+  // Usually an empty ParticleSet indicates an error in the input file,
+  // but in some cases it is useful.  Allow an empty ParticleSet if it
+  // has the special name "empty".
+  if (nspecies == 0 && getName() != "empty")
  {
    APP_ABORT("ParticleSet::resetGroups() Failed. No species exisits");
  }
@ -191,7 +194,7 @@ void ParticleSet::resetGroups()
  }
  // safety check if any group of particles has size 0, instruct users to fix the input.
  for (int group_id = 0; group_id < nspecies; group_id++)
-    if (ng[group_id] == 0)
+    if (ng[group_id] == 0 && getName() != "empty")
    {
      std::ostringstream err_msg;
      err_msg << "ParticleSet::resetGroups() Failed. ParticleSet '" << myName << "' "
--- a/src/QMCDrivers/DMC/DMC.cpp
+++ b/src/QMCDrivers/DMC/DMC.cpp
@ -69,7 +69,9 @@ DMC::DMC(MCWalkerConfiguration& w,
 void DMC::resetUpdateEngines()
 {
  ReportEngine PRE("DMC", "resetUpdateEngines");
-  bool fixW = (Reconfiguration == "yes");
+  bool fixW = (Reconfiguration == "runwhileincorrect");
+  if(Reconfiguration != "no" && Reconfiguration != "runwhileincorrect")
+    APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
  makeClones(W, Psi, H);
  Timer init_timer;
  if (Movers.empty())
--- a/src/QMCDrivers/DMC/DMCDriverInput.cpp
+++ b/src/QMCDrivers/DMC/DMCDriverInput.cpp
@ -20,7 +20,9 @@ void DMCDriverInput::readXML(xmlNodePtr node)
  ParameterSet parameter_set_;
  std::string reconfig_str;
  parameter_set_.add(reconfig_str, "reconfiguration", "string");
-  reconfiguration_ = (reconfig_str == "yes");
+  if (!reconfig_str.empty() && reconfig_str != "no" && reconfig_str != "runwhileincorrect")
+    throw std::runtime_error("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.");
+  reconfiguration_ = (reconfig_str == "runwhileincorrect");
  parameter_set_.add(NonLocalMove, "nonlocalmove", "string");
  parameter_set_.add(NonLocalMove, "nonlocalmoves", "string");
  parameter_set_.add(max_age_, "MaxAge", "double");
--- a/src/QMCDrivers/DMC/WalkerControlFactory.cpp
+++ b/src/QMCDrivers/DMC/WalkerControlFactory.cpp
@ -41,7 +41,10 @@ WalkerControlBase* createWalkerController(int nwtot, Communicate* comm, xmlNodeP
  //if(nmin<0) nmin=nideal/2;
  WalkerControlBase* wc = 0;
  int ncontexts         = comm->size();
-  bool fixw             = (reconfig || reconfigopt == "yes" || reconfigopt == "pure");
+  if(reconfigopt != "no" && reconfigopt != "runwhileincorrect")
+    APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
+  //bool fixw             = (reconfig || reconfigopt == "yes" || reconfigopt == "pure");
+  bool fixw = (reconfig || reconfigopt == "runwhileincorrect");
  if (fixw)
  {
    int nwloc = std::max(omp_get_max_threads(), nwtot / ncontexts);
--- a/src/QMCDrivers/SimpleFixedNodeBranch.cpp
+++ b/src/QMCDrivers/SimpleFixedNodeBranch.cpp
@ -744,11 +744,16 @@ int SimpleFixedNodeBranch::resetRun(xmlNodePtr cur)
    std::string reconfig("no");
    // method is actually IndexType so conceivably indicates much more that reconfig="yes" or "no"
    if (WalkerController->get_method())
-      reconfig = "yes";
+      reconfig = "runwhileincorrect"; // forces SR during warmup?
    std::string reconfig_prev(reconfig);
    ParameterSet p;
    p.add(reconfig, "reconfiguration", "string");
    p.put(cur);
+    if(reconfig != "no" && reconfig != "runwhileincorrect")
+    {
+      // remove this once bug is fixed
+      APP_ABORT("Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to \"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.")
+    }
    same_wc = (reconfig == reconfig_prev);
  }

--- a/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml
+++ b/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml
@ -65,7 +65,7 @@
    <estimator name="LocalEnergy" hdf5="no" />
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  80 </parameter>
--- a/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml
+++ b/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml
@ -66,7 +66,7 @@
    <parameter name="walkers">                256 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  80 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml
@ -96,7 +96,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml
@ -94,7 +94,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml
@ -100,7 +100,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml
@ -102,7 +102,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C24-e144-ae/C24-dmc.xml
@ -106,7 +106,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C24-e96-pp/C24-dmc.xml
@ -108,7 +108,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C30-e120-pp/C30-dmc.xml
@ -114,7 +114,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C30-e180-ae/C30-dmc.xml
@ -112,7 +112,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml
+++ b/tests/performance/C-molecule/sample/dmc-C60-e240-pp/C60-dmc.xml
@ -144,7 +144,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu-J3/NiO-fcc-S256-dmc.xml
@ -1274,7 +1274,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a1024-e12288-cpu/NiO-fcc-S256-dmc.xml
@ -1261,7 +1261,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a1024-e12288-gpu/NiO-fcc-S256-dmc.xml
@ -1260,7 +1260,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a128-e1536-cpu-J3/NiO-fcc-S32-dmc.xml
@ -266,7 +266,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a128-e1536-cpu/NiO-fcc-S32-dmc.xml
@ -253,7 +253,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a128-e1536-gpu/NiO-fcc-S32-dmc.xml
@ -252,7 +252,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a16-e192-cpu-J3/NiO-fcc-S4-dmc.xml
@ -140,7 +140,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a16-e192-cpu/NiO-fcc-S4-dmc.xml
@ -127,7 +127,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a16-e192-gpu/NiO-fcc-S4-dmc.xml
@ -126,7 +126,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a192-e2304-cpu-J3/NiO-fcc-S48-dmc.xml
@ -338,7 +338,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a192-e2304-cpu/NiO-fcc-S48-dmc.xml
@ -325,7 +325,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a192-e2304-gpu/NiO-fcc-S48-dmc.xml
@ -324,7 +324,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a256-e3072-cpu-J3/NiO-fcc-S64-dmc.xml
@ -410,7 +410,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a256-e3072-cpu/NiO-fcc-S64-dmc.xml
@ -397,7 +397,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a256-e3072-gpu/NiO-fcc-S64-dmc.xml
@ -396,7 +396,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a32-e384-cpu-J3/NiO-fcc-S8-dmc.xml
@ -158,7 +158,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a32-e384-cpu/NiO-fcc-S8-dmc.xml
@ -145,7 +145,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a32-e384-gpu/NiO-fcc-S8-dmc.xml
@ -144,7 +144,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a4-e48-cpu-J3/NiO-fcc-S1-dmc.xml
@ -127,7 +127,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a4-e48-cpu/NiO-fcc-S1-dmc.xml
@ -114,7 +114,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a4-e48-gpu/NiO-fcc-S1-dmc.xml
@ -113,7 +113,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a512-e6144-cpu-J3/NiO-fcc-S128-dmc.xml
@ -698,7 +698,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a512-e6144-cpu/NiO-fcc-S128-dmc.xml
@ -685,7 +685,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a512-e6144-gpu/NiO-fcc-S128-dmc.xml
@ -684,7 +684,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a64-e768-cpu-J3/NiO-fcc-S16-dmc.xml
@ -194,7 +194,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a64-e768-cpu/NiO-fcc-S16-dmc.xml
@ -181,7 +181,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a64-e768-gpu/NiO-fcc-S16-dmc.xml
@ -180,7 +180,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a8-e96-cpu-J3/NiO-fcc-S2-dmc.xml
@ -131,7 +131,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a8-e96-cpu/NiO-fcc-S2-dmc.xml
@ -118,7 +118,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a8-e96-gpu/NiO-fcc-S2-dmc.xml
@ -117,7 +117,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a96-e1152-cpu-J3/NiO-fcc-S24-dmc.xml
@ -230,7 +230,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a96-e1152-cpu/NiO-fcc-S24-dmc.xml
@ -217,7 +217,7 @@
    <parameter name="walkers">                1 </parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml
+++ b/tests/performance/NiO/sample/dmc-a96-e1152-gpu/NiO-fcc-S24-dmc.xml
@ -216,7 +216,7 @@
    <parameter name="walkers">32</parameter>
    <!--parameter name="targetwalkers">  32000 </parameter-->
    <!--parameter name="max_walkers">   0    </parameter-->
-    <parameter name="reconfiguration">      yes </parameter>
+    <parameter name="reconfiguration">      runwhileincorrect </parameter>
    <parameter name="warmupSteps">          250 </parameter>
    <parameter name="timestep">           0.001 </parameter>
    <parameter name="steps">                  5 </parameter>
--- a/tests/solids/diamondC_2x1x1_pp/qmc_long_vmc_dmc_reconf.in.xml
+++ b/tests/solids/diamondC_2x1x1_pp/qmc_long_vmc_dmc_reconf.in.xml
@ -96,7 +96,7 @@
   <qmc method="dmc" move="pbyp" checkpoint="-1">
     <estimator name="LocalEnergy" hdf5="no"/>
     <parameter name="targetwalkers"> 256 </parameter>
-     <parameter name="reconfiguration">   yes </parameter>
+     <parameter name="reconfiguration">   runwhileincorrect </parameter>
     <parameter name="warmupSteps">  100 </parameter>
     <parameter name="timestep">  0.005 </parameter>
     <parameter name="steps">   100 </parameter>
--- a/tests/solids/diamondC_2x1x1_pp/qmc_short_vmc_dmc_reconf.in.xml
+++ b/tests/solids/diamondC_2x1x1_pp/qmc_short_vmc_dmc_reconf.in.xml
@ -96,7 +96,7 @@
   <qmc method="dmc" move="pbyp" checkpoint="-1">
     <estimator name="LocalEnergy" hdf5="no"/>
     <parameter name="targetwalkers"> 256 </parameter>
-     <parameter name="reconfiguration">   yes </parameter>
+     <parameter name="reconfiguration">   runwhileincorrect </parameter>
     <parameter name="warmupSteps">  100 </parameter>
     <parameter name="timestep">  0.005 </parameter>
     <parameter name="steps">   100 </parameter>
--- a/utils/afqmctools/afqmctools/utils/pyscf_utils.py
+++ b/utils/afqmctools/afqmctools/utils/pyscf_utils.py
@ -41,6 +41,7 @@ def load_from_pyscf_chk(chkfile,hcore=None,orthoAO=False):
            # UHF
            isUHF = True
            assert(len(Xocc) == 2)
+            Xocc = numpy.asarray(Xocc)
        else:
            # KRHF
            isUHF = False