pyscf.prop.esr package

Submodules

pyscf.prop.esr.uhf module

Non-relativistic unrestricted Hartree-Fock electron spin-rotation coupling (In testing)

Refs:

J. Phys. Chem. A. 114, 9246, 2010 Mole. Phys. 9, 6, 585, 1964

class pyscf.prop.esr.uhf.ESR(mf)

Bases: pyscf.lib.misc.StreamObject

dE = S dot ESR_tensor dot J

Attributes:

koseki_charge : bool Whether to use Koseki effective SOC charge in 1-electron diamagnetic term and paramagnetic term. Default is False.

align(tensor)

dia(dm0=None, gauge_orig=None)

get_fock(dm0=None, gauge_orig=None)

First order partial derivatives of Fock matrix wrt external magnetic field. frac{partial F}{partial B}

get_ovlp(mol=None, gauge_orig=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.).

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

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.esr.uhf.align(tensor)

Transform the orientation of g-tensor. The new orientations are the eigenvector of G matrix (G=g.gT)

pyscf.prop.esr.uhf.dia(gobj, dm0, gauge_orig=None)

Note the side effects of set_common_origin

pyscf.prop.esr.uhf.make_h01_soc1e(obj, mo_coeff, mo_occ, qed_fac=1)

pyscf.prop.esr.uhf.para(obj, mo10, mo_coeff, mo_occ, qed_fac=1)

pyscf.prop.esr.uks module

Non-relativistic unrestricted Kohn-Sham electron spin-rotation coupling (In testing)

Refs:

J. Phys. Chem. A. 114, 9246, 2010 Mole. Phys. 9, 6, 585, 1964

class pyscf.prop.esr.uks.ESR(scf_method)

Bases: pyscf.prop.esr.uhf.ESR

dE = B dot gtensor dot s

get_fock(dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field

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

pyscf.prop.esr.uks.get_vxc_soc(ni, mol, grids, xc_code, dms, max_memory=2000, verbose=None)

pyscf.prop.esr.uks.para(obj, mo10, mo_coeff, mo_occ, qed_fac=1)

Module contents