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Searched refs:ao_labels (Results 1 – 21 of 21) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/
H A D11-basis_info.py31 for label in mol.ao_labels(None):
36 for label in mol.ao_labels():
47 ao_labels = mol.ao_labels() variable
50 print(i, ao_labels[i])
/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/
H A D07-pipek_mezey.py26 ao_labels = mol.ao_labels()
27 labels = [ao_labels[i] for i in idx]
H A Dulocal.py53 labels = mol.ao_labels(None)
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/
H A D43-avas.py57 ao_labels = ['Fe 3d', 'C 2pz'] variable
58 norb, ne_act, orbs = avas.avas(mf, ao_labels, canonicalize=False)
78 avas_obj = avas.AVAS(mf, ao_labels)
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/
H A D43-avas.py57 ao_labels = ['Fe 3d', 'C 2pz'] variable
58 norb, ne_act, orbs = avas.avas(mf, ao_labels, canonicalize=False)
78 avas_obj = avas.AVAS(mf, ao_labels)
/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/
H A D03-print_mo_and_dm.py34 tools.dump_mat.dump_rec(sys.stdout, dm, label=mol.ao_labels(), ncol=9, digits=2)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/
H A Dtest_mo_mapping.py47 idx4d = [i for i,s in enumerate(mol.ao_labels()) if '4d' in s]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Ddmet_cas.py143 label = mol.ao_labels()
250 aolst = [i for i,s in enumerate(mol.ao_labels()) if 'H 1s' in s]
H A Dcasci.py88 label = casscf.mol.ao_labels()
376 label = mc.mol.ao_labels()
381 label = mc.mol.ao_labels()
H A Ducasci.py343 label = self.mol.ao_labels()
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/
H A Dscf.rst43 ao_labels = mf.mol.ao_labels()
48 for i,s in enumerate(ao_labels):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Duhf.py467 label = mf.mol.ao_labels()
508 for i, s in enumerate(mol.ao_labels()):
516 for i, s in enumerate(mol.ao_labels(fmt=None)):
558 for i, s in enumerate(mol.ao_labels()):
563 for i, s in enumerate(mol.ao_labels(fmt=None)):
H A Dhf.py991 label = mf.mol.ao_labels()
1058 for i, s in enumerate(mol.ao_labels()):
1063 for i, s in enumerate(mol.ao_labels(fmt=None)):
H A Dhf_symm.py92 label = mol.ao_labels()
792 label = mol.ao_labels()
H A Drohf.py273 label = mf.mol.ao_labels()
H A Duhf_symm.py103 label = mol.ao_labels()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dkrkspu.py143 lo_labels = np.asarray(ks.cell.ao_labels())
208 labels = pmol.ao_labels()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/
H A Ddump_mat.py190 label = mol.ao_labels()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/
H A Dtest_mole.py778 mol1.ao_labels(fmt='%s%s%s%s')
782 mol1.ao_labels(fmt='%s%s%s%s')
783 mol1.ao_labels(fmt=None)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/
H A Dmole.py1469 def ao_labels(mol, fmt=True, base=BASE): function
1549 baslst = [i for i,x in enumerate(mol.ao_labels(base=base))
1554 baslst = [i for i,s in enumerate(mol.ao_labels(base=base))
1559 baslst = [i for i,t in enumerate(mol.ao_labels(base=base))
3379 ao_labels = ao_labels variable in Mole
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/
H A DPyscfToQmcpack.py447 ao_label = loc_cell.ao_labels(False)