syntax fix

h5x/baseimport.py

@@ -1,2 +1,9 @@
 from qmctorch.utils import (
     plot_energy, plot_data, plot_block, plot_walkers_traj)
+import matplotlib.pyplot as plt
+import numpy as np
+
+print(r"  ____    __  ______________             _")
+print(r" / __ \  /  |/  / ___/_  __/__  ________/ /  ")
+print(r"/ /_/ / / /|_/ / /__  / / / _ \/ __/ __/ _ \ ")
+print(r"\___\_\/_/  /_/\___/ /_/  \___/_/  \__/_//_/ ")

qmctorch/sampler/hamiltonian.py

@@ -46,7 +46,7 @@ def log_func(func):
         return lambda x: -torch.log(func(x))
 
     def __call__(self, pdf, pos=None, with_tqdm=True):
-        """Generate walkers followinf HMC
+        """Generate walkers following HMC
 
         Arguments:
             pdf {callable} -- density to sample
@@ -102,7 +102,7 @@ def __call__(self, pdf, pos=None, with_tqdm=True):
     def _step(U, get_grad, epsilon, L, qinit):
         '''Propagates all the walkers over on traj
         Args:
-            pdf (callable): the target dist
+            U (callable): the target pdf
             get_grad (callable) : get the value of the target dist gradient
             epsilon (float) : step size
             L (int) : number of steps in the traj
@@ -137,7 +137,7 @@ def _step(U, get_grad, epsilon, L, qinit):
         p = -p
 
         # current energy term
-        Enew = U(q) + 0.5 * (p**2).sum(1)
+        Enew = U(q) + 0.5 * (p*pS).sum(1)
 
         # metropolix accept/reject
         eps = torch.rand(Enew.shape)

qmctorch/wavefunction/wf_orbital.py

@@ -353,7 +353,7 @@ def geometry(self, pos):
 
     def gto2sto(self, plot=False):
         """Fits the AO GTO to AO STO.
-            The sto have only one basis function per ao
+            The SZ sto tht have only one basis function per ao
         """
 
         assert(self.ao.radial_type.startswith('gto'))