diff --git a/tests/sprkkr/copper/Cu.py b/tests/sprkkr/copper/Cu.py new file mode 100644 index 0000000..f7096f0 --- /dev/null +++ b/tests/sprkkr/copper/Cu.py @@ -0,0 +1,58 @@ +#!/usr/bin/env python +import glob +import logging +import sys +from msspec.calculator import MSSPEC +from msspec.utils import get_atom_index +from msspec.utils import hemispherical_cluster +from msspec.utils import SPRKKRPotential +from sprkkr.calculator import SPRKKR + +from ase.build import bulk + + +logging.basicConfig(level=logging.DEBUG) +logger = logging.getLogger(__name__) + +# Create a copper cell +Cu = bulk('Cu') + +# ########## SPRKKR part +if 'sprkkr' in sys.argv: + # create a SPRKKR calculator + calc = SPRKKR(label="Cu/Cu") + + # attach the atoms to the calculator object + calc.set_atoms(Cu) + + # Here is how to modify input file + # calc.input.control_section.set(DATASET="Fe", ADSI="SCF", POTFIL="Fe.pot") + # calc.input.tau_section.set(nktab=250) + # launch kkrscf + calc.get_potential_energy() + + # calc2 = SPRKKR(label="Fe/Fe", task="phagen") + # calc2.set_atoms(Fe) + # calc2.input.control_section.set(POTFIL="Fe.pot_new") + # calc2.phagen() + + +# ######### MsSpec part +if 'msspec' in sys.argv: + nplanes = 3 + cluster = hemispherical_cluster(Cu, planes=nplanes, + emitter_plane=nplanes-1) + cluster.absorber = get_atom_index(cluster, 0, 0, 0) + + calc = MSSPEC(folder="calc") + calc.set_atoms(cluster) + + pot = SPRKKRPotential(Cu, "Cu/Cu.pot", *glob.glob("Cu/*PHAGEN.pot")) + calc.tmatrix_parameters.potential = pot + + data = calc.get_theta_scan(level='2p3/2') + data.view() + +if len(sys.argv) <= 1: + print("Please specify either 'sprkkr', 'msspec' keywords or both " + "of them on the command line")