Merge pull request #5785 from ye-luo/adjust-ham-factory

Rename bandinfo.dat files + Remove MPIObjectBase::myName/ClassName

Author: prckent

docs/lab_excited.rst

@@ -417,12 +417,12 @@ neutral DFT calculations; therefore, we need to explicitly define the
 band and twist indexes of the excitations in QMCPACK (e.g., to define
 electron promotion). In C-diamond, we can give an example by finding the
 band and twist indexes of :math:`\Gamma` and :math:`\Delta'`. For this
-end, a mock VMC calculation can be run and the ``einspline.tile_300010003`` ``.spin_0.tw_0.g0.bandinfo.dat`` file read. The Einspline
-file prints out the eigenstates information from DFT calculations.
+end, a mock VMC calculation can be run and the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file read. The bandinfo
+file includes the eigenstates information from the underlying DFT calculation.
 Therefore, we can obtain the band and the state index from this file,
 which can later be used to define the electron promotion. You can see in
 the following an explanation of how the band and twist indexes are
-defined using a portion of the ``einspline.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file. Spin_0 in the file name suggests
+defined using a portion of the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file. Spin_0 in the file name suggests
 that we are reading the spin-up eigenstates. Band, state, twistindex,
 and bandindex numbers all start from zero. We know we have 72 electrons
 in the simulation cell, with 36 of them spin-up polarized. Since the
@@ -594,7 +594,7 @@ Here, the number of up electrons are increased by one (negatively charged system
 
 QE uses symmetry to reduce the number of k-points required for the calculation.
 Therefore, all symmetry tags in QE (``nosym``, ``noinv``, and ``nosym_evc``) must be set to false.
-An easy way to check whether this is the case is to see that all KmK values ``einspline`` files are equal to 1.
+An easy way to check whether this is the case is to see that all KmK values ``bandinfo`` files are equal to 1.
 Previously, the input for the neutral cell is given, while the changes are denoted as comments for the positively charged cell.
 Note that we have used ``det_format      = "old"`` in the ``vmc_+/-e.py`` files.
 
@@ -638,7 +638,7 @@ After resubmitting the batch job, in the output, you should be able to see the f
   We will read 36 distinct orbitals.
   There are 0 core states and 36 valence states.
 
-And the ``einspline.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file must be changed in the following way:
+And the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file must be changed in the following way:
 
 ::
 

nexus/docs/examples.rst

@@ -1544,7 +1544,7 @@ k-point grid density in one dimension.
   format. Another option is to use an indexing of the orbitals depending
   on their energetic ordering. In this example this would correspond to
   "excitation = [’up’, ’-11 +12’]". Band/twist index and energy indexes
-  of the orbitals can be found in "einspline" files or they can be
+  of the orbitals can be found in "bandinfo" files or they can be
   determined after parsing the "nscf.out" file using PwscfAnalyzer.
   In addition to these options, "excitation = ['up','lowest']" can also 
   be specified which will execute a homo-lumo excitation based on the

nexus/nexus/qmcpack.py

@@ -1226,7 +1226,7 @@ def post_analyze(self,analyzer):
             if exc_run:
                 exc_failure = False
 
-                edata = self.read_einspline_dat()
+                edata = self.read_bandinfo_dat()
                 exc_input = self.excitation
 
                 exc_spin,exc_type,exc_spins,exc_types,exc1,exc2 = check_excitation_type(exc_input)
@@ -1547,10 +1547,10 @@ def write_prep(self):
         #end if
     #end def write_prep
 
-    def read_einspline_dat(self):
+    def read_bandinfo_dat(self):
         edata = obj()
         import glob
-        for einpath in glob.glob(self.locdir+'/einsplin*'):
+        for einpath in glob.glob(self.locdir+'/*.bandinfo.dat'):
             ftokens = einpath.split('.')
             fspin = int(ftokens[-5][5])
             if fspin==0:
@@ -1573,7 +1573,7 @@ def read_einspline_dat(self):
             #end with
         #end for
         return edata
-    #end def read_einspline_dat
+    #end def read_bandinfo_dat
 #end class Qmcpack
 
 

src/Message/Communicate.h

@@ -53,7 +53,6 @@ struct CommunicatorTraits
 #include <vector>
 #include <utility>
 #include <unistd.h>
-#include <cstring>
 
 #include "Message/AppAbort.h"
 

src/Message/MPIObjectBase.cpp

@@ -15,6 +15,6 @@
 
 namespace qmcplusplus
 {
-MPIObjectBase::MPIObjectBase(Communicate* c) : myComm(c), ClassName("MPIObjectBase") {}
+MPIObjectBase::MPIObjectBase(Communicate* c) : myComm(c) {}
 
 } // namespace qmcplusplus

src/Message/MPIObjectBase.h

@@ -17,6 +17,7 @@
 
 #ifndef QMCPLUSPLUS_MPIOBJECTBASE_H
 #define QMCPLUSPLUS_MPIOBJECTBASE_H
+
 #include "Message/Communicate.h"
 
 namespace qmcplusplus
@@ -50,21 +51,11 @@ class MPIObjectBase
   */
   inline bool is_manager() const { return !myComm->rank(); }
 
-  ///return the name
-  inline const std::string& getName() const { return myName; }
-
-  inline void setName(const std::string& aname) { myName = aname; }
-
 protected:
   /** pointer to Communicate
    * @todo use smart pointer
    */
   Communicate* myComm;
-  /** class Name
-   */
-  std::string ClassName;
-  /** name of the object */
-  std::string myName;
 };
 
 } // namespace qmcplusplus

src/Particle/ParticleSetPool.cpp

@@ -32,17 +32,11 @@ namespace qmcplusplus
 {
 ParticleSetPool::ParticleSetPool(Communicate* c, const char* aname)
     : MPIObjectBase(c), simulation_cell_(std::make_unique<SimulationCell>())
-{
-  ClassName = "ParticleSetPool";
-  myName    = aname;
-}
+{}
 
 ParticleSetPool::ParticleSetPool(ParticleSetPool&& other) noexcept
     : MPIObjectBase(other.myComm), simulation_cell_(std::move(other.simulation_cell_)), myPool(std::move(other.myPool))
-{
-  ClassName = other.ClassName;
-  myName    = other.myName;
-}
+{}
 
 ParticleSetPool::~ParticleSetPool() = default;
 

src/QMCDrivers/QMCDriver.cpp

@@ -59,18 +59,18 @@ QMCDriver::QMCDriver(const ProjectData& project_data,
       checkpoint_timer_(createGlobalTimer("checkpoint::recordBlock", timer_level_medium)),
       driver_scope_profiler_(enable_profiling)
 {
-  ResetRandom  = false;
-  AppendRun    = false;
-  DumpConfig   = false;
-  IsQMCDriver  = true;
-  allow_traces = false;
+  ResetRandom       = false;
+  AppendRun         = false;
+  DumpConfig        = false;
+  IsQMCDriver       = true;
+  allow_traces      = false;
   allow_walker_logs = false;
   walker_logs_xml   = NULL;
-  MyCounter    = 0;
+  MyCounter         = 0;
   //<parameter name=" "> value </parameter>
   //accept multiple names for the same value
   //recommend using all lower cases for a new parameter
-  Period4CheckPoint = 0;
+  Period4CheckPoint      = 0;
   Period4CheckProperties = 100;
   m_param.add(Period4CheckProperties, "checkProperties");
   m_param.add(Period4CheckProperties, "checkproperties");
@@ -398,7 +398,7 @@ bool QMCDriver::putQMCInfo(xmlNodePtr cur)
 {
   if (!IsQMCDriver)
   {
-    app_log() << getName() << "  Skip QMCDriver::putQMCInfo " << std::endl;
+    app_log() << "  Skip QMCDriver::putQMCInfo " << std::endl;
     return true;
   }
 

src/QMCHamiltonians/CoulombPotentialFactory.cpp

@@ -49,7 +49,6 @@ void HamiltonianFactory::addMPCPotential(xmlNodePtr cur, bool isphysical)
   hAttrib.add(cutoff, "cutoff");
   hAttrib.add(physical, "physical");
   hAttrib.put(cur);
-  renameProperty(a);
   isphysical = (physical == "yes" || physical == "true");
 
   app_summary() << std::endl;
@@ -107,7 +106,6 @@ void HamiltonianFactory::addCoulombPotential(xmlNodePtr cur)
   ParticleSet* ptclA = &targetPtcl;
   if (sourceInp != targetPtcl.getName())
   {
-    //renameProperty(sourceInp);
     auto pit(ptclPool.find(sourceInp));
     if (pit == ptclPool.end())
     {
@@ -173,7 +171,6 @@ void HamiltonianFactory::addForceHam(xmlNodePtr cur)
 
   bool quantum = (a == targetPtcl.getName());
 
-  renameProperty(a);
   auto pit(ptclPool.find(a));
   if (pit == ptclPool.end())
   {
@@ -244,8 +241,6 @@ void HamiltonianFactory::addPseudoPotential(xmlNodePtr cur)
   {
     APP_ABORT("pseudopotential Table format is not supported.");
   }
-  renameProperty(src);
-  renameProperty(wfname);
   auto pit(ptclPool.find(src));
   if (pit == ptclPool.end())
   {

src/QMCHamiltonians/HamiltonianFactory.cpp

@@ -65,9 +65,7 @@ HamiltonianFactory::HamiltonianFactory(const std::string& hName,
       psiName("psi0")
 {
   //PBCType is zero or 1 but should be generalized
-  PBCType   = targetPtcl.getLattice().SuperCellEnum;
-  ClassName = "HamiltonianFactory";
-  myName    = hName;
+  PBCType = targetPtcl.getLattice().SuperCellEnum;
   targetPtcl.set_quantum();
 }
 
@@ -92,7 +90,7 @@ bool HamiltonianFactory::build(xmlNodePtr cur)
   app_summary() << std::endl;
   app_summary() << " Hamiltonian and observables" << std::endl;
   app_summary() << " ---------------------------" << std::endl;
-  app_summary() << "  Name: " << myName << std::endl;
+  app_summary() << "  Name: " << targetH->getName() << std::endl;
   app_summary() << std::endl;
 
   std::string htype("generic"), source("i"), defaultKE("yes");
@@ -101,7 +99,6 @@ bool HamiltonianFactory::build(xmlNodePtr cur)
   hAttrib.add(source, "source");
   hAttrib.add(defaultKE, "default");
   hAttrib.put(cur);
-  renameProperty(source);
   auto psi_it(psiPool.find(psiName));
   if (psi_it == psiPool.end())
     APP_ABORT("Unknown psi \"" + psiName + "\" for target Psi");
@@ -136,8 +133,6 @@ bool HamiltonianFactory::build(xmlNodePtr cur)
     attrib.add(potUnit, "units");
     attrib.add(estType, "potential");
     attrib.put(element);
-    renameProperty(sourceInp);
-    renameProperty(targetInp);
 
     int nham = targetH->total_size();
     if (cname == "pairpot")
@@ -394,18 +389,6 @@ bool HamiltonianFactory::build(xmlNodePtr cur)
   return true;
 }
 
-
-void HamiltonianFactory::renameProperty(const std::string& a, const std::string& b) { RenamedProperty[a] = b; }
-
-void HamiltonianFactory::renameProperty(std::string& aname)
-{
-  std::map<std::string, std::string>::iterator it(RenamedProperty.find(aname));
-  if (it != RenamedProperty.end())
-  {
-    aname = (*it).second;
-  }
-}
-
 bool HamiltonianFactory::put(xmlNodePtr cur)
 {
   bool success = build(cur);