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
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pyscf.prop.zfs.uhf.ZFS¶
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class
pyscf.prop.zfs.uhf.ZeroFieldSplitting(scf_method)¶ Bases:
pyscf.lib.misc.StreamObjectdE = I dot gtensor dot s
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dump_flags(verbose=None)¶
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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.).
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pyscf.prop.zfs.uhf.direct_spin_spin(zfsobj, mol, dm0, verbose=None)¶
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pyscf.prop.zfs.uhf.koseki_charge(z)¶ Koseki effective charge in SO correction
Ref: JPC 96, 10768 JPC, 99, 12764 JPCA, 102, 10430
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pyscf.prop.zfs.uhf.make_h1_soc(zfsobj, mol, mo_coeff, mo_occ)¶
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pyscf.prop.zfs.uhf.make_soc(zfsobj, mol, mo_coeff, mo_occ)¶
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pyscf.prop.zfs.uhf.make_soc2e(zfsobj, mo_coeff, mo_occ)¶
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pyscf.prop.zfs.uhf.solve_mo1(sscobj, h1)¶