def cp2k_input(range_orbitals,
cell_parameters,
cell_angles,
added_mos,
basis="DZVP-MOLOPT-SR-GTH",
potential="GTH-PBE"):
"""
# create ``Settings`` for the Cp2K Jobs.
"""
# Main Cp2k Jobs
cp2k_args = Settings()
cp2k_args.basis = fun_format(basis)
cp2k_args.potential = fun_format(potential)
cp2k_args.cell_parameters = cell_parameters
cp2k_args.cell_angles = cell_angles
main_dft = cp2k_args.specific.cp2k.force_eval.dft
main_dft.scf.added_mos = added_mos
main_dft.scf.max_scf = 40
main_dft.scf.eps_scf = 5e-4
main_dft['print']['mo']['mo_index_range'] = '"{} {}"'.format(
*range_orbitals)
cp2k_args.specific.cp2k.force_eval.subsys.cell.periodic = fun_format(
'None')
# Setting to calculate the wave function used as guess
cp2k_OT = Settings()
cp2k_OT.basis = fun_format(basis)
cp2k_OT.potential = fun_format(potential)
cp2k_OT.cell_parameters = cell_parameters
cp2k_OT.cell_angles = cell_angles
ot_dft = cp2k_OT.specific.cp2k.force_eval.dft
ot_dft.scf.scf_guess = fun_format('atomic')
ot_dft.scf.ot.minimizer = fun_format('DIIS')
ot_dft.scf.ot.n_diis = 7
ot_dft.scf.ot.preconditioner = fun_format('FULL_SINGLE_INVERSE')
ot_dft.scf.added_mos = 0
ot_dft.scf.eps_scf = 1e-06
ot_dft.scf.scf_guess = fun_format('restart')
cp2k_OT.specific.cp2k.force_eval.subsys.cell.periodic = fun_format('None')
return cp2k_args, cp2k_OT
def fun_ethylene(scratch_path):
"""
Test Ethylene singlw
"""
project_name = 'ethylene'
# create Settings for the Cp2K Jobs
s = Settings()
s.basis = "DZVP-MOLOPT-SR-GTH"
s.potential = "GTH-PBE"
s.cell_parameters = [12.74] * 3
dft = s.specific.cp2k.force_eval.dft
dft.scf.added_mos = 20
dft.scf.eps_scf = 1e-4
dft['print']['ao_matrices']['overlap'] = ''
dft['print']['ao_matrices']['filename'] = join(scratch_path, 'overlap.out')
# Copy the basis and potential to a tmp file
shutil.copy('test/test_files/BASIS_MOLOPT', scratch_path)
shutil.copy('test/test_files/GTH_POTENTIALS', scratch_path)
# Cp2k configuration files
basiscp2k = join(scratch_path, 'BASIS_MOLOPT')
potcp2k = join(scratch_path, 'GTH_POTENTIALS')
cp2k_config = {"basis": basiscp2k, "potential": potcp2k}
# HDF5 path
path_hdf5 = join(scratch_path, 'ethylene.hdf5')
# all_geometries type :: [String]
path_xyz = 'test/test_files/ethylene.xyz'
geometries = split_file_geometries(path_xyz)
# Input/Output Files
file_xyz = join(scratch_path, 'coordinates.xyz')
file_inp = join(scratch_path, 'ethylene.inp')
file_out = join(scratch_path, 'ethylene.out')
file_MO = join(scratch_path, 'mo_coeffs.out')
files = JobFiles(file_xyz, file_inp, file_out, file_MO)
schedule_job = schedule(prepare_job_cp2k)
promise = schedule_job(geometries[0],
files,
s,
scratch_path,
project_name=project_name,
hdf5_file=path_hdf5,
wfn_restart_job=None,
store_in_hdf5=True,
nHOMOS=25,
nLUMOS=25,
package_config=cp2k_config)
cp2k_result = run(promise)
path_properties = cp2k_result.orbitals
with h5py.File(path_hdf5) as f5:
assert (all(p in f5 for p in path_properties))