diff --git a/tests/bulk_set.py b/tests/bulk_set.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/create_database.py b/tests/create_database.py index 3a91252..224b9b3 100644 --- a/tests/create_database.py +++ b/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) + + diff --git a/tests/equi_set.py b/tests/equi_set.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/methods.test b/tests/methods.test new file mode 100644 index 0000000..e315154 --- /dev/null +++ b/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 diff --git a/tests/swift_set.py b/tests/swift_set.py new file mode 100644 index 0000000..5c846ce --- /dev/null +++ b/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] + + + + +