pyscf.prop.zfs package

Submodules

pyscf.prop.zfs.uhf module

Non-relativistic unrestricted Hartree-Fock zero-field splitting (In testing)

Refs:

JCP 134, 194113 (2011); DOI:10.1063/1.3590362 PRB 60, 9566 (1999); DOI:10.1103/PhysRevB.60.9566 JCP 127, 164112 (2007); 10.1063/1.2772857

pyscf.prop.zfs.uhf.ZFS

alias of pyscf.prop.zfs.uhf.ZeroFieldSplitting

class pyscf.prop.zfs.uhf.ZeroFieldSplitting(scf_method)[source]

Bases: pyscf.lib.misc.StreamObject

dE = I dot gtensor dot s

dump_flags(verbose=None)[source]
kernel(mo1=None)[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.).

pyscf.prop.zfs.uhf.direct_spin_spin(zfsobj, mol, dm0, verbose=None)[source]
pyscf.prop.zfs.uhf.koseki_charge(z)[source]

Koseki effective charge in SO correction

Ref: JPC 96, 10768 JPC, 99, 12764 JPCA, 102, 10430

pyscf.prop.zfs.uhf.make_h1_soc(zfsobj, mol, mo_coeff, mo_occ)[source]
pyscf.prop.zfs.uhf.make_soc(zfsobj, mol, mo_coeff, mo_occ)[source]
pyscf.prop.zfs.uhf.make_soc2e(zfsobj, mo_coeff, mo_occ)[source]
pyscf.prop.zfs.uhf.solve_mo1(sscobj, h1)[source]

Module contents