diff --git a/examples/dft_driver.py b/examples/dft_driver.py index cdb96d9a..ef7a0923 100644 --- a/examples/dft_driver.py +++ b/examples/dft_driver.py @@ -20,11 +20,12 @@ from gpu4pyscf.dft import rks, uks parser = argparse.ArgumentParser(description='Run DFT with GPU4PySCF for molecules') -parser.add_argument("--input", type=str, default='benzene/coord') -parser.add_argument("--basis", type=str, default='def2-tzvpp') -parser.add_argument("--auxbasis", type=str, default='def2-tzvpp-jkfit') -parser.add_argument("--xc", type=str, default='B3LYP') -parser.add_argument("--solvent", type=str, default='') +parser.add_argument("--input", type=str, default='benzene/coord') +parser.add_argument("--basis", type=str, default='def2-tzvpp') +parser.add_argument("--auxbasis", type=str, default='def2-tzvpp-jkfit') +parser.add_argument("--xc", type=str, default='B3LYP') +parser.add_argument("--solvent", type=str, default='') +parser.add_argument('--unrestricted', type=bool, default=False) args = parser.parse_args() lib.num_threads(16) @@ -37,8 +38,10 @@ # set verbose >= 6 for debugging timer mol.verbose = 7 -mf_df = uks.UKS(mol, xc=args.xc).density_fit(auxbasis=args.auxbasis) -#mf_df = rks.RKS(mol, xc=args.xc).density_fit(auxbasis=args.auxbasis) +if args.unrestricted: + mf_df = uks.UKS(mol, xc=args.xc).density_fit(auxbasis=args.auxbasis) +else: + mf_df = rks.RKS(mol, xc=args.xc).density_fit(auxbasis=args.auxbasis) mf_df.verbose = 7 if args.solvent: