fixing openfermion bugs

teaguetomesh · Jun 11, 2019 · a25ce49 · a25ce49
1 parent 741e18e
commit a25ce49
Showing 1 changed file with 16 additions and 0 deletions.
diff --git a/generate_H_v2.py b/generate_H_v2.py
@@ -0,0 +1,16 @@
+from openfermion.hamiltonians import MolecularData
+
+
+name = 'H2'
+basis = 'sto-3g'
+multiplicity = 1
+num_electrons = 2
+
+bond_length = 0.7
+description = str(bond_length)
+geometry = [('H', (0., 0., 0.)), ('H', (0., 0., bond_length))]
+
+myfile = 'molecule_data/{}_{}_{}_{}.hdf5'.format(name,basis,'singlet',bond_length)
+
+molecule = MolecularData(geometry, basis, multiplicity, description=description,
+                         filename=filename)