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Searched refs:with_rinv_at_nucleus (Results 1 – 13 of 13) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/
H A Dtest_ecp.py170 with mol.with_rinv_at_nucleus(0):
286 with mol.with_rinv_at_nucleus(0):
288 with mol.with_rinv_at_nucleus(1):
307 with mol.with_rinv_at_nucleus(1):
H A Dtest_mole.py643 with mol1.with_rinv_at_nucleus(1):
648 with mol1.with_rinv_at_nucleus(0):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dsfx2c1e.py185 with xmol.with_rinv_at_nucleus(ia):
254 with xmol.with_rinv_at_nucleus(ia):
H A Dsfx2c1e_hess.py69 with mol.with_rinv_at_nucleus(ia):
156 with mol.with_rinv_at_nucleus(ia):
171 with mol.with_rinv_at_nucleus(ja):
H A Dx2c.py98 with xmol.with_rinv_at_nucleus(ia):
243 with xmol.with_rinv_at_nucleus(ia):
H A Dsfx2c1e_grad.py66 with mol.with_rinv_at_nucleus(ia):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/
H A Dsfx2c1e.py139 with xcell.with_rinv_at_nucleus(ia):
188 with xcell.with_rinv_at_nucleus(ia):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/
H A Drhf.py510 with mol.with_rinv_at_nucleus(iatm):
531 with mol.with_rinv_at_nucleus(iatm):
543 with mol.with_rinv_at_nucleus(jatm):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Drhf.py124 with mol.with_rinv_at_nucleus(atm_id):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Ddhf.py143 with mol.with_rinv_at_nucleus(atm_id):
H A Drhf.py136 with mol.with_rinv_at_nucleus(atm_id):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/
H A Dtest_x2c_hess.py196 with mol.with_rinv_at_nucleus(ia):
211 with mol.with_rinv_at_nucleus(ja):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py2788 def with_rinv_at_nucleus(self, atm_id): member in Mole
2812 with_rinv_as_nucleus = with_rinv_at_nucleus # For backward compatibility