/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/ |
H A D | 11-basis_info.py | 31 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])
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/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/ |
H A D | 07-pipek_mezey.py | 26 ao_labels = mol.ao_labels() 27 labels = [ao_labels[i] for i in idx]
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H A D | ulocal.py | 53 labels = mol.ao_labels(None)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/ |
H A D | 43-avas.py | 57 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)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
H A D | 43-avas.py | 57 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)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/ |
H A D | 03-print_mo_and_dm.py | 34 tools.dump_mat.dump_rec(sys.stdout, dm, label=mol.ao_labels(), ncol=9, digits=2)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/ |
H A D | test_mo_mapping.py | 47 idx4d = [i for i,s in enumerate(mol.ao_labels()) if '4d' in s]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | dmet_cas.py | 143 label = mol.ao_labels() 250 aolst = [i for i,s in enumerate(mol.ao_labels()) if 'H 1s' in s]
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H A D | casci.py | 88 label = casscf.mol.ao_labels() 376 label = mc.mol.ao_labels() 381 label = mc.mol.ao_labels()
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H A D | ucasci.py | 343 label = self.mol.ao_labels()
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
H A D | scf.rst | 43 ao_labels = mf.mol.ao_labels() 48 for i,s in enumerate(ao_labels):
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | uhf.py | 467 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)):
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H A D | hf.py | 991 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)):
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H A D | hf_symm.py | 92 label = mol.ao_labels() 792 label = mol.ao_labels()
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H A D | rohf.py | 273 label = mf.mol.ao_labels()
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H A D | uhf_symm.py | 103 label = mol.ao_labels()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | krkspu.py | 143 lo_labels = np.asarray(ks.cell.ao_labels()) 208 labels = pmol.ao_labels()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
H A D | dump_mat.py | 190 label = mol.ao_labels()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/test/ |
H A D | test_mole.py | 778 mol1.ao_labels(fmt='%s%s%s%s') 782 mol1.ao_labels(fmt='%s%s%s%s') 783 mol1.ao_labels(fmt=None)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
H A D | mole.py | 1469 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
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
H A D | PyscfToQmcpack.py | 447 ao_label = loc_cell.ao_labels(False)
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