pyscf.prop.rotational_gtensor package¶
Submodules¶
pyscf.prop.rotational_gtensor.rhf module¶
Nonrelativistic rotational gtensor 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 gtensors

dia
(gauge_orig=None)¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

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 wavefunction, the DFT mesh grids etc.).

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


pyscf.prop.rotational_gtensor.rhf.
dia
(magobj, gauge_orig=None)[source]¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

pyscf.prop.rotational_gtensor.rhf.
para
(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)[source]¶ Part of rotational gtensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional paramagnetic contributions of rotational gtensors.
pyscf.prop.rotational_gtensor.rks module¶
Nonrelativistic rotational gtensor for DFT

class
pyscf.prop.rotational_gtensor.rks.
RotationalGTensor
(mf)[source]¶ Bases:
pyscf.prop.rotational_gtensor.rhf.RotationalGTensor
Rotational gtensors for RKS

dia
(gauge_orig=None)¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

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 gtensors. 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 diamagnetic contributions of rotational gtensors.
pyscf.prop.rotational_gtensor.uhf module¶
Nonrelativistic rotational gtensor for UHF

class
pyscf.prop.rotational_gtensor.uhf.
RotationalGTensor
(mf)[source]¶ Bases:
pyscf.prop.rotational_gtensor.rhf.RotationalGTensor
Rotational gtensors for UHF

dia
(gauge_orig=None)¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

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 gtensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional paramagnetic contributions of rotational gtensors.


pyscf.prop.rotational_gtensor.uhf.
dia
(magobj, gauge_orig=None)[source]¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

pyscf.prop.rotational_gtensor.uhf.
para
(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)[source]¶ Part of rotational gtensors from the first order wavefunctions. Unit hbar/mu_N is not included. This part may be different to the conventional paramagnetic contributions of rotational gtensors.
pyscf.prop.rotational_gtensor.uks module¶
Nonrelativistic rotational gtensor for UKS

class
pyscf.prop.rotational_gtensor.uks.
RotationalGTensor
(mf)[source]¶ Bases:
pyscf.prop.rotational_gtensor.uhf.RotationalGTensor
Rotational gtensors for UKS

dia
(gauge_orig=None)¶ Part of rotational gtensors. 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 diamagnetic contributions of rotational gtensors.

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 gtensors. 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 diamagnetic contributions of rotational gtensors.