saving (found BUG in RGWC)

tests/create_database.py

@@ -1,42 +1,25 @@
 
 import sqlite3
 
-from molecule import Molecule
 from molecule import save_molecules_to_json, load_molecules_from_json
 from molecule import create_database, add_molecule_to_db
 
+from swift_set import swiftset
 
 
-molecules = [
-    Molecule(
-        name="H2O",
-        multiplicity=1,
-        geometry=[
-            {"element": "O", "x": 0.000000, "y": 0.000000, "z": 0.117790},
-            {"element": "H", "x": 0.000000, "y": 0.755453, "z": -0.471161},
-            {"element": "H", "x": 0.000000, "y": -0.755453, "z": -0.471161}
-        ],
-        energies={
-            "RHF": {
-                "cc-pvdz": -76.0267058009, 
-                "cc-pvtz": -76.0570239304, 
-                "cc-pvqz": -76.0646816616
-            },
-        }
-    ),
-]
-
 
 # Save molecules to JSON
-save_molecules_to_json(molecules, 'molecules.json')
+save_molecules_to_json(swiftset, 'swiftset.json')
 
 # Load molecules from JSON
-loaded_molecules = load_molecules_from_json('molecules.json')
+loaded_molecules = load_molecules_from_json('swiftset.json')
 print(loaded_molecules)
 
 # Create a database and add molecules
-db_name = 'molecules.db'
+db_name = 'swiftset.db'
 create_database(db_name)
-for molecule in molecules:
+for molecule in swiftset:
     add_molecule_to_db(db_name, molecule)
 
+
+

tests/methods.test

@@ -0,0 +1,22 @@
+# RHF UHF GHF ROHF
+  T   F   F   F
+# MP2 MP3
+  T   T
+# CCD pCCD DCD CCSD CCSD(T)
+  T   T    T   T    F
+# drCCD rCCD crCCD lCCD
+  T     T    T     T
+# CIS CIS(D) CID CISD FCI
+  T   F      F   F    F
+# phRPA phRPAx crRPA ppRPA
+  T     T      T     T 
+# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
+  T    T     F     F    F    F
+# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
+  T    T    F    F        F      F
+# G0T0pp evGTpp qsGTpp ufG0T0pp
+  T      T      F      F
+# G0T0eh evGTeh qsGTeh
+  F      F      F
+# Rtest Utest Gtest
+  T     F     F

tests/swift_set.py

@@ -0,0 +1,76 @@
+
+from molecule import Molecule
+
+
+He = Molecule(
+    name="He",
+    multiplicity=1,
+    geometry=[
+        {"element": "He", "x": 0.0, "y": 0.0, "z": 0.0}
+    ],
+    properties={
+        "6-31g": {
+            "RHF energy": -2.855160426884076,
+            "RHF HOMO energy": -0.914126628614305,
+            "RHF LUMO energy": 1.399859335225087,
+            "RHF dipole moment": 0.000000000000000,
+            "RMP2 correlation energy": -0.011200122910187,
+            "CCD correlation energy": -0.014985063408247,
+            "DCD correlation energy": -0.014985062907429,
+            "CCSD correlation energy": -0.015001711549550,
+            "drCCD correlation energy": -0.018845374502248,
+            "rCCD correlation energy": -0.016836324636164,
+            "crCCD correlation energy": 0.008524677369855,
+            "lCCD correlation energy": -0.008082420815100,
+            "pCCD correlation energy": -0.014985062519068,
+            "RCIS singlet excitation energy": 1.911193619935257,
+            "RCIS triplet excitation energy": 1.455852629402236,
+            "phRRPA correlation energy": -0.018845374129105,
+            "phRRPAx correlation energy": -0.015760565121283,
+            "crRRPA correlation energy": -0.008868581132405,
+            "ppRRPA correlation energy": -0.008082420815100,
+            "RG0F2 correlation energy": -0.011438430540374,
+            "RG0F2 HOMO energy": -0.882696116247871,
+            "RG0F2 LUMO energy": 1.383080391811630,
+            "evRGF2 correlation energy": -0.011448483158486,
+            "evRGF2 HOMO energy": -0.881327878713477,
+            "evRGF2 LUMO energy": 1.382458968133448,
+            "RG0W0 correlation energy": -0.019314094399756,
+            "RG0W0 HOMO energy": -0.870533880190454,
+            "RG0W0 LUMO energy": 1.377171287010956,
+            "evRGW correlation energy": -0.019335511771724,
+            "evRGW HOMO energy": -0.868460640957913,
+            "evRGW LUMO energy": 1.376287581471769,
+            "RG0T0pp correlation energy": -0.008082420815100,
+            "RG0T0pp HOMO energy": -0.914126628614305,
+            "RG0T0pp LUMO energy": 1.399859335225087,
+            "evRGTpp correlation energy": -0.008082420815100,
+            "evRGTpp HOMO energy": -0.914126628614305,
+            "evRGTpp LUMO energy": 1.399859335225087
+        }
+    }
+)
+
+# ---
+
+H2O = Molecule(
+    name="H2O",
+    multiplicity=1,
+    geometry=[
+        {"element": "O", "x":  0.0000, "y": 0.0000, "z": 0.0000},
+        {"element": "H", "x":  0.7571, "y": 0.0000, "z": 0.5861},
+        {"element": "H", "x": -0.7571, "y": 0.0000, "z": 0.5861}
+    ],
+    properties={
+        "cc-pvdz": {
+    }
+)
+
+# ---
+
+SwiftSet = [He, H2O]
+
+
+
+
+