adapted code for hamiltonians module (#11)

Author: babbush

README.rst

@@ -25,7 +25,7 @@ the following commands will install Psi4 and pip (used to install OpenFermion-Ps
   python -m conda install psi4
   python -m conda install pip
 
-Once Psi4 has been installed, to install the latest versions of OpenFermion and OpenFermion-Psi4 in development mode:
+To install the latest versions of OpenFermion and OpenFermion-Psi4 (in development mode):
 
 .. code-block:: bash
 

examples/generate_data.py

@@ -17,10 +17,7 @@
 """This is a simple script for generating data."""
 import os
 
-from openfermion.utils import (make_atomic_ring,
-                               make_atom,
-                               MolecularData,
-                               periodic_table)
+from openfermion.hamiltonians import make_atomic_ring, MolecularData
 
 from openfermionpsi4 import run_psi4
 
@@ -47,11 +44,7 @@
     for n_electrons in range(2, max_electrons + 1):
 
         # Initialize.
-        if compute_elements:
-            atomic_symbol = periodic_table[n_electrons]
-            molecule = make_atom(atomic_symbol, basis)
-        else:
-            molecule = make_atomic_ring(n_electrons, spacing, basis)
+        molecule = make_atomic_ring(n_electrons, spacing, basis)
         if os.path.exists(molecule.filename + '.hdf5'):
             molecule.load()
 

examples/generate_diatomic.py

@@ -17,7 +17,7 @@
 """This is a simple script for generating data."""
 import os
 
-from openfermion.utils import MolecularData
+from openfermion.hamiltonians import MolecularData
 
 from openfermionpsi4 import run_psi4
 

examples/plotter.py

@@ -18,8 +18,7 @@
 import numpy
 import warnings
 
-from openfermion.utils import (make_atom, make_atomic_ring,
-                               MolecularData, periodic_table)
+from openfermion.hamiltonians import make_atomic_ring, MolecularData
 
 with warnings.catch_warnings():
     warnings.simplefilter('ignore')
@@ -62,19 +61,14 @@ def latex_name(molecule):
     y_log = 0
 
     # Set chemical series parameters.
-    plot_elements = 0
     max_electrons = 10
     spacing = 0.7414
     basis = 'sto-3g'
 
     # Get chemical series.
     molecular_series = []
     for n_electrons in range(2, max_electrons + 1):
-        if plot_elements:
-            atomic_symbol = periodic_table[n_electrons]
-            molecule = make_atom(atomic_symbol, basis)
-        else:
-            molecule = make_atomic_ring(n_electrons, spacing, basis)
+        molecule = make_atomic_ring(n_electrons, spacing, basis)
         molecule.load()
         molecular_series += [molecule]
 

openfermionpsi4/_psi4_conversion_functions.py

@@ -3,9 +3,10 @@ import numpy
 import sys
 
 from openfermion.config import *
-from openfermion.ops._interaction_tensor import (one_body_basis_change,
-                                                 two_body_basis_change)
-from openfermion.utils import MolecularData
+from openfermion.hamiltonians import MolecularData
+from openfermion.ops import (one_body_basis_change,
+                             two_body_basis_change)
+
 from numpy import array
 
 sys.path.append('&THIS_DIRECTORY')

openfermionpsi4/_psi4_template

@@ -15,4 +15,4 @@
 # along with this program. If not, see <http://www.gnu.org/licenses/>.
 
 """Define version number here and read it from setup.py automatically"""
-__version__ = "0.1a1"
+__version__ = "0.1a2"

openfermionpsi4/_run_psi4.py

@@ -1 +1 @@
-openfermion>=0.1a0
+openfermion>=0.1a2