def eigh(h, orbsym):
'''Solve eigenvalue problem based on the symmetry information for basis.
See also pyscf/lib/linalg_helper.py :func:`eigh_by_blocks`
Examples:
>>> from pyscf import gto, symm
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1', basis='ccpvdz', symmetry=True)
>>> c = numpy.hstack(mol.symm_orb)
>>> vnuc_so = reduce(numpy.dot, (c.T, mol.intor('cint1e_nuc_sph'), c))
>>> orbsym = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, c)
>>> symm.eigh(vnuc_so, orbsym)
(array([-4.50766885, -1.80666351, -1.7808565 , -1.7808565 , -1.74189134,
-0.98998583, -0.98998583, -0.40322226, -0.30242374, -0.07608981]),
...)
'''
return lib.eigh_by_blocks(h, labels=orbsym)
def eigh(h, orbsym):
"""Solve eigenvalue problem based on the symmetry information for basis.
See also pyscf/lib/linalg_helper.py :func:`eigh_by_blocks`
Examples:
>>> from pyscf import gto, symm
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1', basis='ccpvdz', symmetry=True)
>>> c = numpy.hstack(mol.symm_orb)
>>> vnuc_so = reduce(numpy.dot, (c.T, mol.intor('cint1e_nuc_sph'), c))
>>> orbsym = symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, c)
>>> symm.eigh(vnuc_so, orbsym)
(array([-4.50766885, -1.80666351, -1.7808565 , -1.7808565 , -1.74189134,
-0.98998583, -0.98998583, -0.40322226, -0.30242374, -0.07608981]),
...)
"""
return lib.eigh_by_blocks(h, labels=orbsym)