pyscf.prop.hfc package

Submodules

pyscf.prop.hfc.dhf module

Dirac Hartree-Fock hyperfine coupling tensor (In testing)

Refs: JCP 134, 044111 (2011); DOI:10.1063/1.3526263

pyscf.prop.hfc.dhf.HFC

alias of pyscf.prop.hfc.dhf.HyperfineCoupling

class pyscf.prop.hfc.dhf.HyperfineCoupling(scf_method)

Bases: pyscf.lib.misc.StreamObject

dump_flags(verbose=None)

kernel(with_gaunt=False, verbose=None)

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.).

pyscf.prop.hfc.dhf.kernel(hfcobj, with_gaunt=False, verbose=None)

pyscf.prop.hfc.dhf.make_h01(mol, atm_id)

pyscf.prop.hfc.uhf module

Non-relativistic unrestricted Hartree-Fock hyperfine coupling tensor

Refs:

JCP 120, 2127 (2004); DOI:10.1063/1.1636720 JCP 118, 3939 (2002); DOI:10.1063/1.1540619

pyscf.prop.hfc.uhf.HFC

alias of pyscf.prop.hfc.uhf.HyperfineCoupling

class pyscf.prop.hfc.uhf.HyperfineCoupling(scf_method)

Bases: pyscf.lib.misc.StreamObject

dE = I dot gtensor dot s

dump_flags(verbose=None)

kernel(mo1=None)

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.).

make_fcdip(dm0, hfc_nuc=None, verbose=None)

The contribution of Fermi-contact term and dipole-dipole interactions

make_h1_soc2e(dm0)

make_pso_soc(hfc_nuc=None)

Spin-orbit coupling correction

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

pyscf.prop.hfc.uhf.make_fcdip(hfcobj, dm0, hfc_nuc=None, verbose=None)

The contribution of Fermi-contact term and dipole-dipole interactions

pyscf.prop.hfc.uhf.make_h1_soc(hfcobj, dm0)

1-electron and 2-electron spin-orbit coupling integrals.

1-electron SOC integral is the imaginary part of [i sigma dot pV x p], ie [sigma dot pV x p].

Note sigma_z is considered in the SOC integrals (the (-) sign for beta-beta block is included in the integral). The factor 1/2 in the spin operator s=sigma/2 is not included.

pyscf.prop.hfc.uhf.make_h1_soc2e(hfcobj, dm0)

pyscf.prop.hfc.uhf.make_pso_soc(hfcobj, hfc_nuc=None)

Spin-orbit coupling correction

pyscf.prop.hfc.uhf.solve_mo1_soc(hfcobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

pyscf.prop.hfc.uks module

Non-relativistic unrestricted Hartree-Fock hyperfine coupling tensor (In testing)

Refs:

JCP, 120, 2127 JCP, 118, 3939

pyscf.prop.hfc.uks.HFC

alias of pyscf.prop.hfc.uks.HyperfineCoupling

class pyscf.prop.hfc.uks.HyperfineCoupling(scf_method)

Bases: pyscf.prop.hfc.uhf.HyperfineCoupling

dump_flags(verbose=None)

make_h1_soc2e(dm0)

pyscf.prop.hfc.uks.make_h1_soc2e(hfcobj, dm0)

Module contents