pyscf.prop.nsr package

Submodules

pyscf.prop.nsr.rhf module

Non-relativistic nuclear spin-rotation tensors for RHF

Refs: [1] J. Gauss, K. Ruud, T. Helgaker, J. Chem. Phys. 105, 2804 (1996); DOI:10.1063/1.472143

class pyscf.prop.nsr.rhf.NSR(scf_method)

Bases: pyscf.prop.nmr.rhf.NMR

Nuclear-spin rotation tensors

dia(gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NSR tensors.

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(mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NSR shielding tensors.

pyscf.prop.nsr.rhf.dia(nsrobj, gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NSR tensors.

pyscf.prop.nsr.rhf.nuc(mol, shielding_nuc)

Nuclear contributions

pyscf.prop.nsr.rhf.para(nsrobj, mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NSR shielding tensors.

pyscf.prop.nsr.rks module

Non-relativistic nuclear spin-rotation tensors for RKS

class pyscf.prop.nsr.rks.NSR(scf_method)

Bases: pyscf.prop.nsr.rhf.NSR

Nuclear-spin rotation tensors for RKS

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)

Solve the first order equation

Kwargs:

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.nsr.uhf module

Non-relativistic nuclear spin-rotation tensors for UHF

class pyscf.prop.nsr.uhf.NSR(scf_method)

Bases: pyscf.prop.nsr.rhf.NSR

Nuclear-spin rotation tensors for UHF

dia(gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NSR 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(mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NSR shielding tensors.

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

Solve the first order equation

Kwargs:

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.nsr.uhf.dia(nsrobj, gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NSR tensors.

pyscf.prop.nsr.uhf.para(nsrobj, mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NSR shielding tensors.

pyscf.prop.nsr.uks module

Non-relativistic nuclear spin-rotation tensors for UKS

class pyscf.prop.nsr.uks.NSR(scf_method)

Bases: pyscf.prop.nsr.uhf.NSR

Nuclear-spin rotation tensors for UKS

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)

Solve the first order equation

Kwargs:

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

Module contents