def get_so(atoms, basis):
atoms = gto.mole.format_atom(atoms)
gpname, origin, axes = symm.detect_symm(atoms)
gpname, axes = symm.subgroup(gpname, axes)
atoms = gto.mole.format_atom(atoms, origin, axes)
eql_atoms = symm.symm_identical_atoms(gpname, atoms)
so = symm.basis.symm_adapted_basis(gpname, eql_atoms, atoms, basis)[0]
n = 0
for c in so:
if c.size > 0:
n += c.shape[1]
return n, so
def get_so(atoms, basis):
atoms = gto.mole.format_atom(atoms)
gpname, origin, axes = symm.detect_symm(atoms)
gpname, axes = symm.subgroup(gpname, axes)
atoms = gto.mole.format_atom(atoms, origin, axes)
eql_atoms = symm.symm_identical_atoms(gpname, atoms)
so = symm.basis.symm_adapted_basis(gpname, eql_atoms, atoms, basis)[0]
n = 0
for c in so:
if c.size > 0:
n += c.shape[1]
return n, so
def get_so(atoms, basis, cart=False):
atoms = gto.mole.format_atom(atoms)
gpname, origin, axes = symm.detect_symm(atoms)
gpname, axes = symm.subgroup(gpname, axes)
atoms = gto.mole.format_atom(atoms, origin, axes, 'Bohr')
mol = gto.M(atom=atoms, basis=basis, unit='Bohr', spin=None)
mol.cart = cart
so = symm.basis.symm_adapted_basis(mol, gpname)[0]
n = 0
for c in so:
if c.size > 0:
n += c.shape[1]
assert(n == mol.nao_nr())
return n, so
def get_so(atoms, basis, cart=False):
atoms = gto.mole.format_atom(atoms)
gpname, origin, axes = symm.detect_symm(atoms)
gpname, axes = symm.subgroup(gpname, axes)
atoms = gto.mole.format_atom(atoms, origin, axes)
try:
mol = gto.M(atom=atoms, basis=basis)
except RuntimeError:
mol = gto.M(atom=atoms, basis=basis, spin=1)
mol.cart = cart
so = symm.basis.symm_adapted_basis(mol, gpname)[0]
n = 0
for c in so:
if c.size > 0:
n += c.shape[1]
assert(n == mol.nao_nr())
return n, so