Merge pull request #4645 from jtkrogel/nx_fix_qdens_batched

Nexus: update qdens to handle batched driver input/output
QMCPACK · Jun 24, 2023 · 4d29208 · 4d29208
2 parents 4224793 + 0884676
commit 4d29208
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Showing 2 changed files with 19 additions and 6 deletions.
diff --git a/nexus/bin/qdens b/nexus/bin/qdens
@@ -1089,6 +1089,15 @@ class QMCDensityProcessor(QDBase):
                     #end if
                 #end if
             #end if
+            if 'estimators' in qi.simulation:
+                ests = qi.simulation.estimators.estimators
+                est_sources.append(ests)
+            #end if
+            qsys = qi.get('qmcsystem')
+            if qsys is not None and 'estimators' in qsys:
+                ests = qsys.estimators.estimators
+                est_sources.append(ests)            
+            #end if
             calcs = qi.get('calculations')
             if calcs is not None:
                 for series in sorted(calcs.keys()):

diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py
@@ -1752,8 +1752,8 @@ class simulation(QIxml):
     attributes = ['method']
     #            rsqmc
     elements   = ['project','random','include','qmcsystem','particleset',
-                  'wavefunction','hamiltonian','init','traces','qmc','loop',
-                  'mcwalkerset','cmc']+\
+                  'wavefunction','hamiltonian','estimators','init','traces',
+                  'qmc','loop','mcwalkerset','cmc']+\
                   ['afqmcinfo','walkerset','propagator','execute'] # afqmc
     afqmc_order = ['project','random','afqmcinfo','hamiltonian',
                    'wavefunction','walkerset','propagator','execute']
@@ -1799,7 +1799,7 @@ class mcwalkerset(QIxml):
 
 class qmcsystem(QIxml):
     attributes = ['dim'] #,'wavefunction','hamiltonian']  # breaks QmcpackInput
-    elements = ['simulationcell','particleset','wavefunction','hamiltonian','random','init','mcwalkerset']
+    elements = ['simulationcell','particleset','wavefunction','hamiltonian','random','init','mcwalkerset','estimators']
 #end class qmcsystem
 
 
@@ -2085,6 +2085,10 @@ class override_variational_parameters(QIxml):
 
 
 
+class estimators(QIxml):
+    elements = ['estimator']
+#end class estimators
+
 class hamiltonian(QIxml):
     #            rsqmc                              afqmc
     attributes = ['name','type','target','default']+['info']
@@ -2580,7 +2584,7 @@ class vmc_batch(QIxml):
     # batched driver compatible inputs have yet not been listed anywhere. 
     collection_id = 'qmc'
     tag = 'qmc'
-    attributes = ['method','move','profiling','kdelay']
+    attributes = ['method','move','profiling','kdelay','checkpoint']
     elements   = ['estimator']
     parameters = ['total_walkers','walkers_per_rank','crowds','warmupsteps','blocks','steps','substeps','timestep','maxcpusecs','rewind','storeconfigs','checkproperties','recordconfigs','current','stepsbetweensamples','samplesperthread','samples','usedrift']
     write_types = obj(usedrift=yesno,profiling=yesno)
@@ -2592,7 +2596,7 @@ class dmc_batch(QIxml):
     # batched driver compatible inputs have yet not been listed anywhere. 
     collection_id = 'qmc'
     tag = 'qmc'
-    attributes = ['method','move','profiling','kdelay']
+    attributes = ['method','move','profiling','kdelay','checkpoint']
     elements   = ['estimator']
     parameters = ['total_walkers','walkers_per_rank','crowds','warmupsteps','blocks','steps','substeps','timestep','maxcpusecs','rewind','storeconfigs','checkproperties','recordconfigs','current','stepsbetweensamples','samplesperthread','samples','reconfiguration','nonlocalmoves','maxage','alpha','gamma','reserve','use_nonblocking','branching_cutoff_scheme','feedback','sigmabound']
     write_types = obj(usedrift=yesno,profiling=yesno,reconfiguration=yesno,nonlocalmoves=yesnostr,use_nonblocking=yesno)
@@ -2710,7 +2714,7 @@ class gen(QIxml):
     nofk,mpc_est,flux,distancetable,cpp,element,spline,setparams,
     backflow,transformation,cubicgrid,molecular_orbital_builder,cmc,sk,skall,gofr,
     host,date,user,rpa_jastrow,momentum,override_variational_parameters,
-    momentumdistribution,onebodydensitymatrices,
+    momentumdistribution,onebodydensitymatrices,estimators,
     # afqmc classes
     afqmcinfo,walkerset,propagator,execute,back_propagation,onerdm
     ]