bugfix preventing modes higher than ground state from being sampled i…

…n qc init

cctk/vibrational_mode.py

@@ -54,7 +54,7 @@ def choose_level(self, temperature=298):
             return 0
 
         # zpe_ratio is probability of being in level i vs level i+1, by quantum harmonic oscillator
-        zpe_ratio = math.exp( -2 * self.energy() / BOLTZMANN_CONSTANT * temperature)
+        zpe_ratio = math.exp( -2 * self.energy() / (BOLTZMANN_CONSTANT * temperature))
         if zpe_ratio > MAX_ZPE_RATIO:
             zpe_ratio = MAX_ZPE_RATIO
 
@@ -178,7 +178,7 @@ def quantum_distribution_max(self, level=0, num_pts=1e5):
 
         # there is certainly a better way to do this
         max_p = 0
-        for x in np.linspace(0, max_x, num_pts):
+        for x in np.linspace(0, max_x, int(num_pts)):
             p = self.quantum_distribution_value(x, level)
             if p > max_p:
                 max_p = p

setup.py

@@ -11,13 +11,13 @@
     packages=["cctk", "cctk.data", "cctk.groups"],
 #    include_package_data=True,
     package_data={"cctk.data": ["*"], "cctk.groups": ["*"],},
-    version="v0.2.11",
+    version="v0.2.12",
     license="Apache 2.O",
     description="computational chemistry toolkit",
     author="Corin Wagen and Eugene Kwan",
     author_email="corin.wagen@gmail.com",
     url="https://github.com/ekwan/cctk",
-    download_url="https://github.com/ekwan/cctk/archive/v0.2.11.tar.gz",
+    download_url="https://github.com/ekwan/cctk/archive/v0.2.12.tar.gz",
     install_requires=["numpy", "networkx", "importlib_resources", "scipy", "pyahocorasick", "basis_set_exchange", "pyyaml"],
     long_description=long_description,
     long_description_content_type='text/markdown',