Added option to perform electrostatic potential energy decomposition for ADFFragmentJob

examples/job/elstat_decomp.py

@@ -0,0 +1,62 @@
+from tcutility import job, results
+from scm import plams
+
+
+def load(xyz):
+	mol = plams.Molecule()
+	for line in xyz.strip().splitlines():
+		el, x, y, z = line.split()[:4]
+		mol.add_atom(plams.Atom(symbol=el, coords=(x, y, z)))
+	return mol
+
+mol = load("""
+N       0.00000000       0.00000000       0.81411087
+H       0.47592788      -0.82433127       1.14462651
+H       0.47592788       0.82433127       1.14462651
+H      -0.95185576       0.00000000       1.14462651
+B       0.00000000       0.00000000      -0.83480980
+H      -0.58140445      -1.00702205      -1.13772686
+H      -0.58140445       1.00702205      -1.13772686
+H       1.16280890       0.00000000      -1.13772686
+""")
+
+# optimize mol
+with job.ADFJob() as opt_job:
+	opt_job.rundir = 'Elstat'
+	opt_job.name = 'Opt'
+	opt_job.molecule(mol)
+	opt_job.optimization()
+	opt_job.functional('BP86')
+	opt_job.basis_set('TZP')
+	opt_job.quality('Good')
+
+
+with job.ADFFragmentJob(decompose_elstat=True) as frag_job:
+	frag_job.molecule(opt_job.output_mol_path)
+	frag_job.rundir = 'Elstat'
+	frag_job.name = 'EDA'
+	frag_job.functional('BP86')
+	frag_job.basis_set('TZP')
+	frag_job.quality('Good')
+
+	frag_job.add_fragment([1, 2, 3, 4], 'Donor')
+	frag_job.add_fragment([5, 6, 7, 8], 'Acceptor')
+
+res_main = results.read('Elstat/EDA/complex_STOFIT')
+print(res_main.properties.energy.elstat)
+
+
+res_acceptor = results.read('Elstat/EDA/complex_Acceptor_NoElectrons')
+print(res_acceptor.properties.energy.elstat)
+
+
+res_donor = results.read('Elstat/EDA/complex_Donor_NoElectrons')
+print(res_donor.properties.energy.elstat)
+
+
+print('Electrostatic Potential Terms:')
+print(f'  e–e repulsion: 				   {res_main.properties.energy.elstat.Vee: 10.0f} kcal/mol')
+print(f'  N–N repulsion: 				   {res_main.properties.energy.elstat.Vnn: 10.0f} kcal/mol')
+print(f'  e(Donor)–N(Acceptor) attraction: {res_acceptor.properties.energy.elstat.Ven: 10.0f} kcal/mol')
+print(f'  N(Donor)–e(Acceptor) attraction: {res_donor.properties.energy.elstat.Ven: 10.0f} kcal/mol')
+print(f'  total: 						   {res_main.properties.energy.elstat.total: 10.1f} kcal/mol')