pyscf.prop.polarizability package

Submodules

pyscf.prop.polarizability.rhf module

Non-relativistic static and dynamic polarizability and hyper-polarizability tensor

class pyscf.prop.polarizability.rhf.Polarizability(mf)[source]

Bases: pyscf.lib.misc.StreamObject

gen_vind(mf, mo_coeff, mo_occ)[source]

Induced potential

hyper_polarizability(with_cphf=True)
polarizability(with_cphf=True)
polarizability_with_freq(freq=None)
pyscf.prop.polarizability.rhf.cphf_with_freq(mf, mo_energy, mo_occ, h1, freq=0, max_cycle=20, tol=1e-09, hermi=False, verbose=2)[source]
pyscf.prop.polarizability.rhf.dipole(mf)[source]
pyscf.prop.polarizability.rhf.hyper_polarizability(polobj, with_cphf=True)[source]
pyscf.prop.polarizability.rhf.polarizability(polobj, with_cphf=True)[source]
pyscf.prop.polarizability.rhf.polarizability_with_freq(polobj, freq=None)[source]

pyscf.prop.polarizability.rks module

Non-relativistic static and dynamic polarizability and hyper-polarizability tensor (In testing)

pyscf.prop.polarizability.uhf module

Non-relativistic static and dynamic polarizability and hyper-polarizability tensor (In testing)

class pyscf.prop.polarizability.uhf.Polarizability(mf)[source]

Bases: pyscf.lib.misc.StreamObject

gen_vind(mf, mo_coeff, mo_occ)[source]

Induced potential

hyper_polarizability(with_cphf=True)
polarizability(with_cphf=True)
polarizability_with_freq(freq=None)
pyscf.prop.polarizability.uhf.dipole(mf)[source]
pyscf.prop.polarizability.uhf.hyper_polarizability(polobj, with_cphf=True)[source]
pyscf.prop.polarizability.uhf.polarizability(polobj, with_cphf=True)[source]
pyscf.prop.polarizability.uhf.polarizability_with_freq(polobj, freq=None)[source]
pyscf.prop.polarizability.uhf.ucphf_with_freq(mf, mo_energy, mo_occ, h1, freq=0, max_cycle=20, tol=1e-09, hermi=False, verbose=2)[source]

pyscf.prop.polarizability.uks module

Non-relativistic static and dynamic polarizability and hyper-polarizability tensor (In testing)

Module contents