Searched defs:densityMatrix (Results 1 – 14 of 14) sorted by relevance
44 compute_dipole_moment_onecoord(const symmMatrix & densityMatrix, in compute_dipole_moment_onecoord()74 get_dipole_moment(const symmMatrix & densityMatrix, in get_dipole_moment()92 const ergo_real* densityMatrix, in get_dipole_moment_fullmat()
1129 ergo_real **densityMatrix) in ddf_load_density()
129 symmMatrix densityMatrix; variable
820 symmMatrix & densityMatrix) in get_simple_starting_guess_sparse()2229 get_mulliken_charges(const symmMatrix & densityMatrix, in get_mulliken_charges()2296 do_mulliken_atomic_charges(const symmMatrix & densityMatrix, in do_mulliken_atomic_charges()2366 const symmMatrix & densityMatrix, in get_exp_value_pos_operator()
994 symmMatrix densityMatrix; in get_expected_values_pos_operator() local
88 const symmMatrix & densityMatrix, in get_gradient_using_finite_differences()129 const symmMatrix & densityMatrix, in get_gradient_using_explicit_integrals()
154 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
316 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
97 integer :: densityMatrix = 9 component
166 SparseMatrix *densityMatrix; member in XCEvaluatorRestricted
362 const symmMatrix & densityMatrix, in do_tdhf_dynamics()
1110 symmMatrix densityMatrix; in es_run() local