def _init_upcast_C(self, oldcalc, calc):
# type: (calcid, calcid)
# Initialize a new namespace for `calc` with an opcast from `oldcalc`.
assert oldcalc.V == calc.V and oldcalc.B == calc.B
core.set_local_option('SCF', 'GUESS', 'READ')
new_data = self._basis_projection(oldcalc, calc)
newfn = self._fmt_mo_fn(calc)
np.savez(newfn, **new_data)
psi_scratch = core.IOManager.shared_object().get_default_path()
extras.register_numpy_file(os.path.join(psi_scratch, newfn))
def _init_addghost_C(self, oldcalc, calc):
# print('Adding ghost %s->%s' % (oldcalc, calc))
old_filename = self._fmt_mo_fn(oldcalc)
wfn = core.Wavefunction.from_file(old_filename)
Ca_occ = wfn.Ca_subset('SO', 'OCC')
Cb_occ = wfn.Cb_subset('SO', 'OCC')
m1_nso = self.wfn_cache[('m1', 'm', oldcalc.Z)].nso()
m2_nso = self.wfn_cache[('m2', 'm', oldcalc.Z)].nso()
m1_nalpha = self.wfn_cache[('m1', 'm', oldcalc.Z)].nalpha()
m2_nalpha = self.wfn_cache[('m2', 'm', oldcalc.Z)].nalpha()
m1_nbeta = self.wfn_cache[('m1', 'm', oldcalc.Z)].nbeta()
m2_nbeta = self.wfn_cache[('m2', 'm', oldcalc.Z)].nbeta()
Ca_d = np.zeros((m1_nso + m2_nso, m1_nso + m2_nso))
Cb_d = np.zeros((m1_nso + m2_nso, m1_nso + m2_nso))
if calc.V == 'm1':
Ca_d[:m1_nso, :m1_nalpha] = Ca_occ
Cb_d[:m1_nso, :m1_nbeta] = Cb_occ
elif calc.V == 'm2':
Ca_d[-m2_nso:, :m2_nalpha] = Ca_occ
Cb_d[-m2_nso:, :m2_nbeta] = Cb_occ
wfn_new = wfn.to_file()
wfn_new['matrix']['Ca'] = Ca_d
wfn_new['matrix']['Cb'] = Cb_d
wfn_new['dimension']['nsopi'] = (m1_nso + m2_nso, )
wfn_new['dimension']['nmopi'] = (m1_nso + m2_nso, )
wfn_new['int']['nso'] = m1_nso + m2_nso
wfn_new['int']['nmo'] = m1_nso + m2_nso
wfn_new = core.Wavefunction.from_file(wfn_new)
psi_scratch = core.IOManager.shared_object().get_default_path()
write_filename = os.path.join(
psi_scratch,
os.path.split(
os.path.abspath(core.get_writer_file_prefix(
self.fmt_ns(calc))))[1] + ".180.npy")
wfn_new.to_file(write_filename)
extras.register_numpy_file(write_filename)
core.set_local_option('SCF', 'GUESS', 'READ')
def _init_addghost_C(self, oldcalc, calc):
# print('Adding ghost %s->%s' % (oldcalc, calc))
old_filename = self._fmt_mo_fn(oldcalc)
data = np.load(old_filename)
Ca_occ = core.Matrix.np_read(data, "Ca_occ")
Cb_occ = core.Matrix.np_read(data, "Cb_occ")
m1_nso = self.wfn_cache[('m1', 'm', oldcalc.Z)].nso()
m2_nso = self.wfn_cache[('m2', 'm', oldcalc.Z)].nso()
m1_nalpha = self.wfn_cache[('m1', 'm', oldcalc.Z)].nalpha()
m2_nalpha = self.wfn_cache[('m2', 'm', oldcalc.Z)].nalpha()
m1_nbeta = self.wfn_cache[('m1', 'm', oldcalc.Z)].nbeta()
m2_nbeta = self.wfn_cache[('m2', 'm', oldcalc.Z)].nbeta()
if calc.V == 'm1':
Ca_occ_d = core.Matrix('Ca_occ', (m1_nso + m2_nso), m1_nalpha)
Ca_occ_d.np[:m1_nso, :] = Ca_occ.np[:, :]
Cb_occ_d = core.Matrix('Cb_occ', (m1_nso + m2_nso), m1_nbeta)
Cb_occ_d.np[:m1_nso, :] = Cb_occ.np[:, :]
elif calc.V == 'm2':
Ca_occ_d = core.Matrix('Ca_occ', (m1_nso + m2_nso), m2_nalpha)
Ca_occ_d.np[-m2_nso:, :] = Ca_occ.np[:, :]
Cb_occ_d = core.Matrix('Cb_occ', (m1_nso + m2_nso), m2_nbeta)
Cb_occ_d.np[-m2_nso:, :] = Cb_occ.np[:, :]
data_dict = dict(data)
data_dict.update(Ca_occ_d.np_write(prefix='Ca_occ'))
data_dict.update(Cb_occ_d.np_write(prefix='Cb_occ'))
psi_scratch = core.IOManager.shared_object().get_default_path()
write_filename = os.path.join(
psi_scratch,
os.path.split(
os.path.abspath(core.get_writer_file_prefix(
self.fmt_ns(calc))))[1] + ".180.npz")
np.savez(write_filename, **data_dict)
extras.register_numpy_file(write_filename)
core.set_local_option('SCF', 'GUESS', 'READ')