added magnetization density estimator

kayahans · Dec 4, 2024 · f93b98d · f93b98d
1 parent 27d7b6a
commit f93b98d
Showing 1 changed file with 16 additions and 4 deletions.
diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py
@@ -76,9 +76,9 @@
 #       coefficient, hamiltonian, coulomb, constant, pseudopotential,# 
 #       pseudo, mpc, localenergy, energydensity, reference_points,   #
 #       spacegrid, origin, axis, chiesa, density, nearestneighbors,  #
-#       neighbor_trace, dm1b, spindensity, structurefactor, init,    #
-#       scalar_traces, array_traces, particle_traces, traces, loop,  #
-#       linear, cslinear, vmc, dmc.                                  #
+#       neighbor_trace, dm1b, spindensity, magnetizationdensity,     #
+#       structurefactor, init, scalar_traces, array_traces,          #
+#       particle_traces, traces, loop, linear, cslinear, vmc, dmc.   #
 #                                                                    #
 #   QIxmlFactory                                                     #
 #     Class supports comprehension of XML elements that share the    #
@@ -2225,6 +2225,14 @@ class spindensity(QIxml):
     identifier  = 'name'
 #end class spindensity
 
+class magnetizationdensity(QIxml):
+    tag = 'estimator'
+    attributes  = ['type','name','report']
+    parameters  = ['dr','grid','center','corner','integrator','samples']
+    write_types = obj(report=yesno)
+    identifier  = 'name'
+#end class magnetizationdensity
+
 class structurefactor(QIxml):
     tag = 'estimator'
     attributes  = ['type','name','report']
@@ -2349,6 +2357,7 @@ class back_propagation(QIxml):
                  nearestneighbors       = nearestneighbors,
                  dm1b                   = dm1b,
                  spindensity            = spindensity,
+                 magnetizationdensity   = magnetizationdensity,
                  structurefactor        = structurefactor,
                  force                  = force,
                  forwardwalking         = forwardwalking,
@@ -2709,7 +2718,7 @@ class gen(QIxml):
     correlation,coefficients,loop,linear,cslinear,vmc,dmc,vmc_batch,dmc_batch,linear_batch,
     atomicbasisset,basisgroup,init,var,traces,scalar_traces,particle_traces,array_traces,
     reference_points,nearestneighbors,neighbor_trace,dm1b,
-    coefficient,radfunc,spindensity,structurefactor,
+    coefficient,radfunc,spindensity,magnetizationdensity,structurefactor,
     sposet,bspline_builder,composite_builder,heg_builder,include,
     multideterminant,detlist,ci,mcwalkerset,csf,det,
     optimize,cg_optimizer,flex_optimizer,optimize_qmc,wftest,kspace_jastrow,
@@ -2915,6 +2924,9 @@ class gen(QIxml):
 spindensity.defaults.set(
     type='spindensity',name='SpinDensity'
     )
+magnetizationdensity.defaults.set(
+    type='magnetizationdensity',name='MagnetizationDensity'
+    )
 skall.defaults.set(
     type='skall',name='skall',source='ion0',target='e',hdf5=True
     )