pyscf.prop.polarizability package¶
Submodules¶
pyscf.prop.polarizability.rhf module¶
Non-relativistic static and dynamic polarizability and hyper-polarizability tensor
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class
pyscf.prop.polarizability.rhf.Polarizability(mf)¶ Bases:
pyscf.lib.misc.StreamObject-
gen_vind(mf, mo_coeff, mo_occ)¶ Induced potential
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hyper_polarizability(with_cphf=True)¶
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polarizability(with_cphf=True)¶
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polarizability_with_freq(freq=None)¶
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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)¶
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pyscf.prop.polarizability.rhf.dipole(mf)¶
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pyscf.prop.polarizability.rhf.hyper_polarizability(polobj, with_cphf=True)¶
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pyscf.prop.polarizability.rhf.polarizability(polobj, with_cphf=True)¶
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pyscf.prop.polarizability.rhf.polarizability_with_freq(polobj, freq=None)¶
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)
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class
pyscf.prop.polarizability.uhf.Polarizability(mf)¶ Bases:
pyscf.lib.misc.StreamObject-
gen_vind(mf, mo_coeff, mo_occ)¶ Induced potential
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hyper_polarizability(with_cphf=True)¶
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polarizability(with_cphf=True)¶
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polarizability_with_freq(freq=None)¶
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pyscf.prop.polarizability.uhf.dipole(mf)¶
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pyscf.prop.polarizability.uhf.hyper_polarizability(polobj, with_cphf=True)¶
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pyscf.prop.polarizability.uhf.polarizability(polobj, with_cphf=True)¶
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pyscf.prop.polarizability.uhf.polarizability_with_freq(polobj, freq=None)¶
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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)¶
pyscf.prop.polarizability.uks module¶
Non-relativistic static and dynamic polarizability and hyper-polarizability tensor (In testing)