pyscf.pbc.prop.efg package¶
Submodules¶
pyscf.pbc.prop.efg.rhf module¶
Electric field gradients, nuclear quadrupolar coupling and Mossbauer spectroscopy for non-relativistic (or sf-x2c) mean-field and post-HF methods. See also pyscf/prop/efg/rhf.py
Ref:
[1] H. Petrilli, P. Blochl, P. Blaha, and K. Schwarz. Phys. Rev. B, 57, 14690 (1998)
[2] H. Akai et al. Prog. Theor. Phys. Suppl. 101, 11 (1990)
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pyscf.pbc.prop.efg.rhf.EFG(method, efg_nuc=None)¶
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pyscf.pbc.prop.efg.rhf.kernel(method, efg_nuc=None)¶