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)[source]¶
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.
- kernel()[source]¶
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)[source]¶
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.para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)[source]¶
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)[source]¶
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)[source]¶
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)[source]¶
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)[source]¶
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)[source]¶
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)[source]¶
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)[source]¶
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.