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Searched refs:symm_operation (Results 1 – 8 of 8) sorted by relevance

/dports/science/mpqc/mpqc-2.3.1/src/lib/math/symmetry/
H A Dcorrtab.cc97 SymmetryOperation so = ct.symm_operation(i); in initialize_table()
101 SymmetryOperation subso = subct.symm_operation(j); in initialize_table()
H A Dpointgrp.h378 SymmetryOperation& symm_operation(int i) { return symop[i]; } in symm_operation() function
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dpetite.cc73 so = ct.symm_operation(g); in compute_atom_map()
256 so = ct.symm_operation(g); in init()
339 so = ct.symm_operation(g); in init()
503 gbs.molecule()->point_group()->char_table().symm_operation(g); in r()
H A Daotoso.cc395 so = ct.symm_operation(g); in aotoso_info()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/
H A Dhess.cc172 SymmetryOperation so = ct.symm_operation(g); in cartesian_to_symmetry()
204 so = ct.symm_operation(g); in cartesian_to_symmetry()
H A Dmolecule.cc929 so = ct.symm_operation(g); in symmetrize()
1116 so = ct.symm_operation(g); in cleanup_molecule()
1142 so = ct.symm_operation(g); in cleanup_molecule()
H A Dmolsymm.cc104 so = ct.symm_operation(g); in init_symmetry_info()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/
H A Dltbgrad.h214 so = ct.symm_operation(g); in run()