Update cc amplitude loading (#10)

* Added data generation and plotting scripts. Updated imports

* Allow specified data directory

* Change ordering of ccsd amplitudes to make more sense with regards to rest of code

* Change data saving to pack everything into HDF5.

* Add example to generate diatomic curves.

* Adds LiH to diatomic data generation

* Allow specification of custom psi4 template

* Modify storage of ccsd amplitudes

* Modify template

* Fix template file

Author: jarrodmcc

fermilibpluginpsi4/_psi4_conversion_functions.py

@@ -253,8 +253,4 @@ def beta_unoccupied(i):
                               alpha_unoccupied(b),
                               alpha_occupied(j)] = value / 2.
 
-    # Package into InteractionOperator.
-    molecule = InteractionOperator(0.0,
-                                   single_amplitudes,
-                                   double_amplitudes)
-    return molecule
+    return single_amplitudes, double_amplitudes

fermilibpluginpsi4/_psi4_template

@@ -225,10 +225,13 @@ if &run_ccsd:
 
         # Merge CC amplitudes into molecule by parsing
         psi_filename = outfile_name()
-        ccsd_amplitudes = parse_psi4_ccsd_amplitudes(
-            2 * molecule.n_orbitals,
-            molecule.get_n_alpha_electrons(),
-            molecule.get_n_beta_electrons(),
-            psi_filename)
-        molecule.ccsd_amplitudes = ccsd_amplitudes
+        single_cc_amplitudes, double_cc_amplitudes = (
+            parse_psi4_ccsd_amplitudes(
+                2 * molecule.n_orbitals,
+                molecule.get_n_alpha_electrons(),
+                molecule.get_n_beta_electrons(),
+                psi_filename))
+
+        molecule.ccsd_single_amps = single_cc_amplitudes
+        molecule.ccsd_double_amps = double_cc_amplitudes
         molecule.save()