Searched defs:basis_sets (Results 1 – 6 of 6) sorted by relevance
| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | read_qmcpack.py | 153 basis_sets, MO_matrix = parse_qmc_wf('hcn.wfnoj.xml', elements) variable
168 basis_sets, MO_matrix = parse_qmc_wf("ethanol.wfnoj.xml", elements) variable
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| H A D | gaussian_orbitals.py | 288 def __init__(self, pos_list, elements, basis_sets): argument
333 def get_center_and_ijk_by_index(pos_list, elements, basis_sets): argument
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| H A D | gen_cusp_corr.py | 253 def split_by_angular_momentum(pos_list, elements, basis_sets, MO_matrix): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
| H A D | setup.py | 1304 def __init__(self, Z_a, setup_types, basis_sets, xc, argument
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_kind_types.F | 174 DIMENSION(20) :: basis_sets component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_kind_types.F | 173 DIMENSION(20) :: basis_sets component
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