pyscf.pbc.prop.polarizability package¶
Submodules¶
pyscf.pbc.prop.polarizability.rhf module¶
Non-relativistic static/dynamic polarizability and hyper-polarizability
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class
pyscf.pbc.prop.polarizability.rhf.Polarizability(mf, kpts=array([[0., 0., 0.]]))¶ Bases:
pyscf.prop.polarizability.rhf.Polarizability-
dip_moment()¶
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gen_vind(mf, mo_coeff, mo_occ, hermi=1, vo_only=False)¶ 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.pbc.prop.polarizability.rhf.check_k_grids(cell, mat, kpts, fft_tol=1e-06)¶
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pyscf.pbc.prop.polarizability.rhf.cphf_with_freq(mf, mo_energy, mo_occ, h1, freq=0, max_cycle=20, tol=1e-06, hermi=False, verbose=2)¶
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pyscf.pbc.prop.polarizability.rhf.dip_moment(polobj)¶
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pyscf.pbc.prop.polarizability.rhf.fft(cell, fg, kpts, Ls)¶
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pyscf.pbc.prop.polarizability.rhf.fft_k_deriv(cell, fg, kpts, Ls)¶
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pyscf.pbc.prop.polarizability.rhf.fft_k_deriv2(cell, fg, kpts, Ls)¶
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pyscf.pbc.prop.polarizability.rhf.get_h1(polobj, Zao=None, Rao=None, Kao=None, charge_center=None, vo_only=False)¶ Computes h1 for CPHF equations in MO basis, \((\psi_p(k)|h^1|\psi_i(k))\). if vo_only is True, h1 has shape (nmo, nocc); otherwise, h1 has shape (nvir, nocc).
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pyscf.pbc.prop.polarizability.rhf.get_k_deriv(cell, mat, kpts, deriv=1, check_k=False, fft_tol=1e-06)¶
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pyscf.pbc.prop.polarizability.rhf.get_z(polobj, Zao=None, Rao=None, Kao=None, charge_center=None)¶ Computes the periodic version of the dipole matrix in MO basis, then transformed back to AO basis.
Note this function differs from
get_z_ao()in that it contains the k derivative of the MO coefficients.\[\begin{split}\Omega_{pq}(k) = (\psi_{p}(k)|i e^{ikr} \nabla_{k} e^{-ikr}|\psi_{q}(k)) \\ \Omega_{\mu\nu}(k) = S_{\mu\lambda}(k) C_{\lambda p}(k) \Omega_{pq}(k) C_{\sigma q}(k) S_{\sigma\nu}(k)\end{split}\]- Args:
polobj : instance of Polarizability class
- Kwargs:
- Zaolist of (3, nao, nao) array
regular dipole matrix \((\mu(k)| \|r-R\| |\nu(k))\)
- Raolist of (3, nao, nao) array
1st order k derivative of overlap matrix
- Kaolist of (3, nao, nao) array
1st order k derivative of Fock matrix
- charge_centerlist or tuple (3,)
nuclear charge center
- Returns:
- Omegalist of (3, nao, nao) array
\(\Omega_{\mu\nu}(k)\)
- Qjilist of (3, nmo, nmo) array
response of the MO coefficients
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pyscf.pbc.prop.polarizability.rhf.get_z_ao(cell, kpts=array([[0., 0., 0.]]), charge_center=None)¶ Computes the periodic version of the dipole matrix in AO basis.
\[\Omega_{\mu\nu}(k) = (\mu(k)|i e^{ikr} \nabla_{k} e^{-ikr}|\nu(k))\]- Args:
cell : instance of Cell class
- Kwargs:
kpts : (nkpts, 3) array charge_center : list or tuple
nuclear charge center
- Return:
(nkpts, 3, nao, nao) array
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pyscf.pbc.prop.polarizability.rhf.hyper_polarizability(polobj, with_cphf=True)¶
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pyscf.pbc.prop.polarizability.rhf.ifft(cell, fk, kpts, Ls)¶
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pyscf.pbc.prop.polarizability.rhf.polarizability(polobj, with_cphf=True)¶
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pyscf.pbc.prop.polarizability.rhf.polarizability_with_freq(polobj, freq=None)¶