def from_refatoms(cls,
numbers=None,
max_kation=3,
max_anion=2,
agspec='fine'):
'''
Construct a ProAtomDB from reference atoms included in HORTON
**Arguments:**
fns_chk
A list of HORTON checkpoint files.
**Optional Arguments:**
numbers
A list of atom numbers to limit the selection of atoms in the
database. When not given, all reference atoms are loaded.
max_kation
The charge of the most positive kation to include
max_anion
Minus the charge of the most negativ anion to include. (This
is typically a positive argument.)
agspec
A specifications of the atomic grid. This can either be an
instance of the AtomicGridSpec object, or the first argument
of its constructor.
'''
# Search for all the relevant .h5 files of built-in reference atoms
fns_chk = []
for fn in context.glob('refatoms/*.h5'):
name = os.path.basename(fn)
number = int(name[:3])
if not (numbers is None or number in numbers):
continue
pop = int(name[8:10])
charge = number - pop
if charge > max_kation or charge < -max_anion:
continue
fns_chk.append(fn)
# Hand them over to another constructor
return cls.from_files(fns_chk, agspec)
def from_refatoms(cls, numbers=None, max_cation=3, max_anion=2, agspec='fine'):
'''
Construct a ProAtomDB from reference atoms included in HORTON
**Arguments:**
fns_chk
A list of HORTON checkpoint files.
**Optional Arguments:**
numbers
A list of atom numbers to limit the selection of atoms in the
database. When not given, all reference atoms are loaded.
max_cation
The charge of the most positive cation to include
max_anion
Minus the charge of the most negativ anion to include. (This
is typically a positive argument.)
agspec
A specifications of the atomic grid. This can either be an
instance of the AtomicGridSpec object, or the first argument
of its constructor.
'''
# Search for all the relevant .h5 files of built-in reference atoms
fns_chk = []
for fn in context.glob('refatoms/*.h5'):
name = os.path.basename(fn)
number = int(name[:3])
if not (numbers is None or number in numbers):
continue
pop = int(name[8:10])
charge = number - pop
if charge > max_cation or charge < -max_anion:
continue
fns_chk.append(fn)
# Hand them over to another constructor
return cls.from_files(fns_chk, agspec)