Merge pull request #4711 from QMCPACK/rc_3171

Rc 3171

CHANGELOG.md

@@ -2,6 +2,17 @@
 
 Notable changes to QMCPACK are documented in this file.
 
+## [3.17.1] - 2023-08-25
+
+This minor release is recommended for all users and includes a couple of build fixes and a NEXUS improvement.
+
+* Improved HDF5 detection. Fixes cases where HDF5 was not identified by CMake, including on FreeBSD (thanks @yurivict for the report). [#4708](https://github.com/QMCPACK/qmcpack/pull/4708)
+* Fix for building with BUILD_UNIT_TESTS=OFF. [#4709](https://github.com/QMCPACK/qmcpack/pull/4709)
+* Add timer for orbital rotations. [#4706](https://github.com/QMCPACK/qmcpack/pull/4706)
+
+### NEXUS
+
+* NEXUS: Support for spinor inputs. [#4707](https://github.com/QMCPACK/qmcpack/pull/4707)
 ## [3.17.0] - 2023-08-18
 
 This is a recommended release for all users. Thanks to everyone who contributed directly, reported an issue, or suggested an

CMakeLists.txt

@@ -15,7 +15,7 @@ endif()
 ######################################################################
 project(
   qmcpack
-  VERSION 3.17.0
+  VERSION 3.17.1
   LANGUAGES C CXX)
 
 # add the automatically determined parts of the RPATH
@@ -658,9 +658,15 @@ else()
   set(HDF5_USE_STATIC_LIBRARIES off)
 endif()
 
-find_package(HDF5 1.10 COMPONENTS C)
+find_package(HDF5 COMPONENTS C) # Note: minimum version check is done below to bypass find_package
+                                # and HDF5 version compatibility subtleties
 
 if(HDF5_FOUND)
+  if(HDF5_VERSION)
+    if (HDF5_VERSION VERSION_LESS 1.10.0)
+      message(FATAL_ERROR "QMCPACK requires HDF5 version >= 1.10.0")
+    endif()
+  endif(HDF5_VERSION)
   if(HDF5_IS_PARALLEL)
     if(HAVE_MPI)
       message(STATUS "Parallel HDF5 library found")

nexus/lib/qmcpack_input.py

@@ -1810,10 +1810,10 @@ class simulationcell(QIxml):
 #end class simulationcell
 
 class particleset(QIxml):
-    attributes = ['name','size','random','random_source','randomsrc','charge','source']
+    attributes = ['name','size','random','random_source','randomsrc','charge','source','spinor']
     elements   = ['group','simulationcell']
     attribs    = ['ionid','position']
-    write_types= obj(random=yesno)
+    write_types= obj(random=yesno,spinor=yesno)
     identifier = 'name'
 #end class particleset
 
@@ -2319,15 +2319,15 @@ class dm1b(QIxml): # legacy
     tag         = 'estimator'
     identifier  = 'type'
     attributes  = ['type','name','reuse']#reuse is a temporary dummy keyword
-    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
+    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
     write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
 #end class dm1b
 
 class onebodydensitymatrices(QIxml): # batched
     tag         = 'estimator'
     identifier  = 'type'
     attributes  = ['type','name','reuse']#reuse is a temporary dummy keyword
-    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
+    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
     write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
 #end class onebodydensitymatrices
 
@@ -2536,6 +2536,7 @@ class vmc(QIxml):
                   'blocks','steps','substeps','timestep','maxcpusecs','rewind',
                   'storeconfigs','checkproperties','recordconfigs','current',
                   'stepsbetweensamples','samplesperthread','samples','usedrift',
+                  'spinmass',
                   'walkers','nonlocalpp','tau','walkersperthread','reconfiguration', # legacy - batched
                   'dmcwalkersperthread','current','ratio','firststep',
                   'minimumtargetwalkers','max_seconds']
@@ -2558,6 +2559,7 @@ class dmc(QIxml):
                   'stepsbetweensamples','samplesperthread','samples','reconfiguration',
                   'nonlocalmoves','maxage','alpha','gamma','reserve','use_nonblocking',
                   'branching_cutoff_scheme','feedback','sigmabound',
+                  'spinmass',
                   'walkers','nonlocalmove','pop_control','targetwalkers',               # legacy - batched
                   'minimumtargetwalkers','energybound','feedback','recordwalkers',
                   'fastgrad','popcontrol','branchinterval','usedrift','storeconfigs',
@@ -2812,6 +2814,7 @@ class gen(QIxml):
     l2_diffusion     = 'L2_diffusion',
     maxage           = 'MaxAge',
     sigmabound       = 'sigmaBound',
+    spinmass         = 'spinMass',
     )
 # afqmc names
 Names.set_afqmc_expanded_names(

src/Estimators/CMakeLists.txt

@@ -47,4 +47,6 @@ endif()
 target_include_directories(qmcestimators PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
 target_link_libraries(qmcestimators PUBLIC containers qmcham qmcparticle qmcutil)
 
-add_subdirectory(tests)
+if(BUILD_UNIT_TESTS)
+  add_subdirectory(tests)
+endif()

src/QMCWaveFunctions/RotatedSPOs.cpp

@@ -20,7 +20,12 @@
 namespace qmcplusplus
 {
 RotatedSPOs::RotatedSPOs(const std::string& my_name, std::unique_ptr<SPOSet>&& spos)
-    : SPOSet(my_name), OptimizableObject(my_name), Phi(std::move(spos)), nel_major_(0), params_supplied(false)
+    : SPOSet(my_name),
+      OptimizableObject(my_name),
+      Phi(std::move(spos)),
+      nel_major_(0),
+      params_supplied(false),
+      apply_rotation_timer_(createGlobalTimer("RotatedSPOs::apply_rotation", timer_level_fine))
 {
   OrbitalSetSize = Phi->getOrbitalSetSize();
 }
@@ -408,7 +413,10 @@ void RotatedSPOs::apply_rotation(const std::vector<RealType>& param, bool use_st
     Finally, apply unitary matrix to orbs.
   */
   exponentiate_antisym_matrix(rot_mat);
-  Phi->applyRotation(rot_mat, use_stored_copy);
+  {
+    ScopedTimer local(apply_rotation_timer_);
+    Phi->applyRotation(rot_mat, use_stored_copy);
+  }
 }
 
 void RotatedSPOs::applyDeltaRotation(const std::vector<RealType>& delta_param,
@@ -419,7 +427,10 @@ void RotatedSPOs::applyDeltaRotation(const std::vector<RealType>& delta_param,
   ValueMatrix new_rot_mat(nmo, nmo);
   constructDeltaRotation(delta_param, old_param, m_act_rot_inds, m_full_rot_inds, new_param, new_rot_mat);
 
-  Phi->applyRotation(new_rot_mat, true);
+  {
+    ScopedTimer local(apply_rotation_timer_);
+    Phi->applyRotation(new_rot_mat, true);
+  }
 }
 
 void RotatedSPOs::constructDeltaRotation(const std::vector<RealType>& delta_param,

src/QMCWaveFunctions/RotatedSPOs.h

@@ -437,6 +437,9 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
   /// Full set of rotation matrix parameters for use in global rotation method
   opt_variables_type myVarsFull;
 
+  /// timer for apply_rotation
+  NewTimer& apply_rotation_timer_;
+
   /// List of previously applied parameters
   std::vector<std::vector<RealType>> history_params_;