Searched defs:atom_coords (Results 1 – 7 of 7) sorted by relevance
| /dports/science/py-kliff/kliff-0.3.0/kliff/neighbor/ |
| H A D | neighbor_list.cpp | 299 const double * atom_coords = coordinates + (DIM * i); in nbl_create_paddings() local
400 double atom_coords[3] = {i + x, j + y, k + z}; in nbl_create_paddings() local
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
| H A D | thermo.py | 110 def rotation_const(mass, atom_coords, unit='GHz'): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/ |
| H A D | ddcosmo.py | 614 def atoms_with_vdw_overlap(atm_id, atom_coords, r_vdw): argument
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Tersoff_LAMMPS__MD_077075034781_004/ |
| H A D | model_driver_Tersoff.cpp | 191 Array2D<const double> atom_coords(atom_coords_ptr, *n_atoms, 3); in compute() local
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| H A D | pair_tersoff.cpp | 84 const Array2D<const double>& atom_coords, in compute()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
| H A D | mole.py | 2989 def atom_coords(self, unit='Bohr'): member in Mole
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | grid-gen.c | 93 const GridGenAtom* atom_coords;/* array with atom data */ member
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