Merge pull request #55 from markusschmitt/fix_mean_var_outp

Output mean and var as scalar in TDVP and MinSR classes.

jVMC/util/minsr.py

@@ -150,8 +150,8 @@ def stop_timing(outp, name, waitFor=None):
         if "intStep" in rhsArgs:
             if rhsArgs["intStep"] == 0:
 
-                self.ElocMean0 = Eloc.mean()
-                self.ElocVar0 = Eloc.var()
+                self.ElocMean0 = Eloc.mean()[0]
+                self.ElocVar0 = Eloc.var()[0]
 
                 self.metaData = {}
 

jVMC/util/tdvp.py

@@ -129,10 +129,10 @@ def get_S(self):
 
     def get_tdvp_equation(self, Eloc, gradients):
 
-        self.ElocMean = Eloc.mean()
-        self.ElocVar = Eloc.var()
+        self.ElocMean = Eloc.mean()[0]
+        self.ElocVar = Eloc.var()[0]
 
-        self.F0 = (-self.rhsPrefactor) * gradients.covar(Eloc).ravel() #* EOdata.mean()
+        self.F0 = (-self.rhsPrefactor) * gradients.covar(Eloc).ravel()
         F = self.makeReal(self.F0)
 
         self.S0 = gradients.covar()

jVMC/version.py

@@ -1,2 +1,2 @@
 """Current jVMC version at head on Github."""
-__version__ = "1.2.0"
+__version__ = "1.2.1"

setup.py

@@ -8,7 +8,7 @@
     long_description = fh.read()
 
 
-DEFAULT_DEPENDENCIES = ["setuptools", "wheel", "numpy", "jax>=0.4.1,<=0.4.11", "jaxlib>=0.4.1,<=0.4.11", "flax>=0.6.4", "mpi4py", "h5py", "PyYAML"]
+DEFAULT_DEPENDENCIES = ["setuptools", "wheel", "numpy", "jax>=0.4.1,<=0.4.11", "jaxlib>=0.4.1,<=0.4.11", "flax>=0.6.4", "mpi4py", "h5py", "PyYAML", "matplotlib"]
 #CUDA_DEPENDENCIES = ["setuptools", "wheel", "numpy", "jax[cuda]>=0.2.11,<=0.2.25", "flax>=0.3.6,<=0.3.6", "mpi4py", "h5py"]
 DEV_DEPENDENCIES = DEFAULT_DEPENDENCIES + ["sphinx", "mock", "sphinx_rtd_theme", "pytest", "pytest-mpi"]