def save_bands(bands, x, chkfile):
'''
Save bandstructure for plotting
'''
band_structure = np.hstack((x.reshape(-1, 1), bands))
bands_dic = {'bands': band_structure}
save(chkfile, 'bands', bands_dic)
def save_kmf(kmf, chkfile):
''' Save a wavefunction'''
from pyscf.lib.chkfile import save
kpts = kmf.kpts
mo_energy_kpts = kmf.mo_energy_kpts
mo_coeff_kpts = kmf.mo_coeff_kpts
scf_dic = { 'kpts' : kpts,
'mo_energy_kpts': mo_energy_kpts,
'mo_coeff_kpts' : mo_coeff_kpts}
save(chkfile, 'scf', scf_dic)
def save_kmf(kmf, chkfile):
''' Save a wavefunction'''
from pyscf.lib.chkfile import save
kpts = kmf.kpts
mo_energy_kpts = kmf.mo_energy_kpts
mo_coeff_kpts = kmf.mo_coeff_kpts
get_ovlp = kmf.get_ovlp()
scf_dic = { 'kpts' : kpts,
'mo_energy_kpts': mo_energy_kpts,
'mo_coeff_kpts' : mo_coeff_kpts}
save(chkfile, 'scf', scf_dic)
def dump_scf(mol, chkfile, e_tot, mo_energy, mo_coeff, mo_occ,
overwrite_mol=True):
'''save temporary results'''
if h5py.is_hdf5(chkfile) and not overwrite_mol:
with h5py.File(chkfile) as fh5:
if 'mol' not in fh5:
fh5['mol'] = mol.dumps()
else:
save_mol(mol, chkfile)
scf_dic = {'e_tot' : e_tot,
'mo_energy': mo_energy,
'mo_occ' : mo_occ,
'mo_coeff' : mo_coeff}
save(chkfile, 'scf', scf_dic)
def dump_scf(mol,
chkfile,
e_tot,
mo_energy,
mo_coeff,
mo_occ,
overwrite_mol=True):
'''save temporary results'''
if h5py.is_hdf5(chkfile) and not overwrite_mol:
with h5py.File(chkfile) as fh5:
if 'mol' not in fh5:
fh5['mol'] = mol.dumps()
else:
save_mol(mol, chkfile)
scf_dic = {
'e_tot': e_tot,
'mo_energy': mo_energy,
'mo_occ': mo_occ,
'mo_coeff': mo_coeff
}
save(chkfile, 'scf', scf_dic)