pyscf.prop.rotational_gtensor package¶

Submodules¶

pyscf.prop.rotational_gtensor.rhf module¶

Non-relativistic rotational g-tensor for RHF

Refs: [1] J. Gauss, K. Ruud, T. Helgaker, J. Chem. Phys. 105, 2804 (1996); DOI:10.1063/1.472143 [2] S. Sauer et al., Mol. Phys. 76, 445 (1992); DOI:10.1080/00268979200101451

class pyscf.prop.rotational_gtensor.rhf.RotationalGTensor(mf)¶

Bases: pyscf.prop.magnetizability.rhf.Magnetizability

HF rotational g-tensors

dia(gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

dump_flags(verbose=None)¶

kernel()¶: Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

para(gauge_orig=None, h1=None, s1=None, with_cphf=None)¶: Part of rotational g-tensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional para-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.rhf.dia(magobj, gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.rhf.inertia_tensor(mol)¶: Inertia tensor, mass center

pyscf.prop.rotational_gtensor.rhf.nuc(mol)¶: Nuclear contributions

pyscf.prop.rotational_gtensor.rhf.para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)¶: Part of rotational g-tensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional para-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.rks module¶

Non-relativistic rotational g-tensor for DFT

class pyscf.prop.rotational_gtensor.rks.RotationalGTensor(mf)¶

Bases: pyscf.prop.rotational_gtensor.rhf.RotationalGTensor

Rotational g-tensors for RKS

dia(gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

get_fock(dm0=None, gauge_orig=None)¶: First order Fock matrix wrt external magnetic field

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)¶

pyscf.prop.rotational_gtensor.rks.dia(magobj, gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.uhf module¶

Non-relativistic rotational g-tensor for UHF

class pyscf.prop.rotational_gtensor.uhf.RotationalGTensor(mf)¶

Bases: pyscf.prop.rotational_gtensor.rhf.RotationalGTensor

Rotational g-tensors for UHF

dia(gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

get_fock(dm0=None, gauge_orig=None)¶: First order partial derivatives of Fock matrix wrt external magnetic field. frac{partial F}{partial B}

para(gauge_orig=None, h1=None, s1=None, with_cphf=None)¶: Part of rotational g-tensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional para-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.uhf.dia(magobj, gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.uhf.para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)¶: Part of rotational g-tensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional para-magnetic contributions of rotational g-tensors.

pyscf.prop.rotational_gtensor.uks module¶

Non-relativistic rotational g-tensor for UKS

class pyscf.prop.rotational_gtensor.uks.RotationalGTensor(mf)¶

Bases: pyscf.prop.rotational_gtensor.uhf.RotationalGTensor

Rotational g-tensors for UKS

dia(gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.

get_fock(dm0=None, gauge_orig=None)¶: First order Fock matrix wrt external magnetic field

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)¶

pyscf.prop.rotational_gtensor.uks.dia(magobj, gauge_orig=None)¶: Part of rotational g-tensors. It is the direct second derivatives of the Lagrangian (corresponding to the zeroth order wavefunction). Unit hbar/mu_N is not included. This part may be different to the conventional dia-magnetic contributions of rotational g-tensors.