| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/basis/ |
| H A D | parse_nwchem.py | 99 def load(basisfile, symb, optimize=True): argument
214 def load_ecp(basisfile, symb): argument
217 def search_seg(basisfile, symb): argument
233 def search_ecp(basisfile, symb): argument
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| H A D | parse_gaussian.py | 50 def load(basisfile, symb, optimize=True): argument
56 def search_seg(basisfile, symb): argument
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| H A D | parse_molpro.py | 53 def load(basisfile, symb, optimize=True): argument
59 def search_seg(basisfile, symb): argument
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| H A D | parse_bfd_pp.py | 105 def search_seg(basisfile, symb): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/basis/ |
| H A D | parse_cp2k.py | 43 def load(basisfile, symb, optimize=False): argument
82 def search_seg(basisfile, symb): argument
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| /dports/science/bagel/bagel-1.2.2/src/wfn/ |
| H A D | hcoreinfo.cc | 41 const string basisfile = idata->get<string>("basis", ""); in HcoreInfo() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/ |
| H A D | test_aopotential.cc | 60 ECPAOBasis ecpbasis; in BOOST_AUTO_TEST_CASE()
61 ecpbasis.Fill(ecps, orbitals.QMAtoms()); in BOOST_AUTO_TEST_CASE()
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| H A D | test_density_filter.cc | 58 std::ofstream basisfile("3-21G.xml"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_convergenceacc.cc | 49 std::ofstream basisfile("3-21G.xml"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_dftcoupling.cc | 73 std::ofstream basisfile("3-21G.xml"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_dftengine.cc | 42 std::ofstream basisfile("3-21G.xml"); in WriteBasis321G() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
| H A D | test_density_filter.cc | 58 std::ofstream basisfile("3-21G.xml"); in BOOST_AUTO_TEST_CASE() local
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | qchem.py | 26 basisfile=None, ecpfile=None, atoms=None, **kwargs): argument
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| H A D | acemolecule.py | 43 basisfile=None, **kwargs): argument
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| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | gaussian.py | 222 def _format_basis_set(basis, basisfile, basis_set): argument
245 output_type='P', basisfile=None, basis_set=None, argument
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| /dports/science/bagel/bagel-1.2.2/src/molecule/ |
| H A D | molecule.h | 111 const std::string basisfile() const { return basisfile_; } in basisfile() function
|