| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | SCF_restricted.cc | 99 densityMatrix.readFromFile(); in get_density_matrix()
100 densityMatrix_ = densityMatrix; in get_density_matrix()
101 densityMatrix.writeToFile(); in get_density_matrix()
229 densityMatrix.readFromFile(); in get_starting_guess_density()
231 densityMatrix.writeToFile(); in get_starting_guess_density()
244 densityMatrix.readFromFile(); in add_random_disturbance_to_starting_guess()
251 densityMatrix.writeToFile(); in add_random_disturbance_to_starting_guess()
323 densityMatrix.readFromFile(); in get_2e_part_and_energy()
477 densityMatrix.writeToFile(); in get_2e_part_and_energy()
994 symmMatrix densityMatrix; in get_expected_values_pos_operator() local
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| H A D | scf_utils.h | 112 symmMatrix & densityMatrix);
222 do_mulliken_atomic_charges(const symmMatrix & densityMatrix,
241 const symmMatrix & densityMatrix,
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| H A D | SCF_restricted.h | 129 symmMatrix densityMatrix; variable
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| H A D | scf_utils.cc | 820 symmMatrix & densityMatrix) in get_simple_starting_guess_sparse() argument
833 densityMatrix.assign_from_sparse(rowind, colind, diagonalValues); in get_simple_starting_guess_sparse()
2229 get_mulliken_charges(const symmMatrix & densityMatrix, in get_mulliken_charges() argument
2261 normalMatrix D(densityMatrix); in get_mulliken_charges()
2296 do_mulliken_atomic_charges(const symmMatrix & densityMatrix, in do_mulliken_atomic_charges() argument
2307 …get_mulliken_charges(densityMatrix, S_symm, basisInfo, matrix_size_block_info, permutationHML, inv… in do_mulliken_atomic_charges()
2366 const symmMatrix & densityMatrix, in get_exp_value_pos_operator() argument
2393 expval = symmMatrix::trace_ab(densityMatrix, opMatrix); // E[X] in get_exp_value_pos_operator()
2399 expval = symmMatrix::trace_ab(densityMatrix, opMatrix); // E[X^2] in get_exp_value_pos_operator()
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| /dports/science/ergo/ergo-3.8/source/utilities/ |
| H A D | dipole_moment.cc | 44 compute_dipole_moment_onecoord(const symmMatrix & densityMatrix, in compute_dipole_moment_onecoord() argument
64 ergo_real density_contrib = symmMatrix::trace_ab(densityMatrix, opMatrix); in compute_dipole_moment_onecoord()
74 get_dipole_moment(const symmMatrix & densityMatrix, in get_dipole_moment() argument
82 …ergo_real dipole_moment_x = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
83 …ergo_real dipole_moment_y = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
84 …ergo_real dipole_moment_z = compute_dipole_moment_onecoord(densityMatrix, basisInfo, matrix_size_b… in get_dipole_moment()
92 const ergo_real* densityMatrix, in get_dipole_moment_fullmat() argument
107 vec[i] = densityMatrix[i]; in get_dipole_moment_fullmat()
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| H A D | dipole_moment.h | 42 get_dipole_moment(const symmMatrix & densityMatrix,
52 const ergo_real* densityMatrix,
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| H A D | density_description_file.cc | 1129 ergo_real **densityMatrix) in ddf_load_density() argument
1162 densityMatrix[i] = in ddf_load_density()
1167 densityMatrix, in ddf_load_density()
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| /dports/science/ergo/ergo-3.8/source/test/ |
| H A D | gradient_test.cc | 88 const symmMatrix & densityMatrix, in get_gradient_using_finite_differences() argument
104 densityMatrix, in get_gradient_using_finite_differences()
115 densityMatrix, in get_gradient_using_finite_differences()
129 const symmMatrix & densityMatrix, in get_gradient_using_explicit_integrals() argument
139 densityMatrix.fullMatrix(densityMatrix_full, inversePermutationHML, inversePermutationHML); in get_gradient_using_explicit_integrals()
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | xc_matrix_sparse.cc | 166 SparseMatrix *densityMatrix; member in XCEvaluatorRestricted
176 densityMatrix(NULL) in XCEvaluatorRestricted()
178 densityMatrix = new SparseMatrix(*pattern, density, aoMap, permutationHML); in XCEvaluatorRestricted()
182 delete densityMatrix; in ~XCEvaluatorRestricted()
214 electrons = integrate(1, &densityMatrix, *bisPermuted, mol, gss, nThreads, in getXC()
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| /dports/science/ergo/ergo-3.8/source/electron_dynamics/ |
| H A D | tdhf_dynamics.h | 55 const symmMatrix & densityMatrix,
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| H A D | tdhf_dynamics.cc | 362 const symmMatrix & densityMatrix, in do_tdhf_dynamics() argument
373 Dtest = densityMatrix; in do_tdhf_dynamics()
377 SD = S_symm * densityMatrix; in do_tdhf_dynamics()
395 ergo_real D_frob_diff = symmMatrix::frob_diff(D_nonort_test, densityMatrix); in do_tdhf_dynamics()
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | slaterset.h | 154 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
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| H A D | slatersettools.cpp | 66 const MatrixX& matrix = m_basis->densityMatrix(); in calculateElectronDensity()
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| H A D | gaussianset.h | 316 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
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| H A D | gaussiansettools.cpp | 84 const MatrixX& matrix = m_basis->densityMatrix(); in calculateElectronDensity()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | slaterset.h | 154 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
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| H A D | slatersettools.cpp | 66 const MatrixX& matrix = m_basis->densityMatrix(); in calculateElectronDensity()
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| H A D | gaussianset.h | 316 MatrixX& densityMatrix() { return m_density; } in densityMatrix() function
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| H A D | gaussiansettools.cpp | 84 const MatrixX& matrix = m_basis->densityMatrix(); in calculateElectronDensity()
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_common/ |
| H A D | environment.F90 | 97 integer :: densityMatrix = 9 component
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| /dports/science/ergo/ergo-3.8/source/ |
| H A D | ergo_scripted.cc | 1110 symmMatrix densityMatrix; in es_run() local
1111 SCF.get_density_matrix(densityMatrix); in es_run()
1124 densityMatrix, in es_run()
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
| H A D | main.F90 | 2128 call env%globalTimer%startTimer(globalTimers%densityMatrix)
2143 call env%globalTimer%stopTimer(globalTimers%densityMatrix)
2163 call env%globalTimer%startTimer(globalTimers%densityMatrix)
2168 call env%globalTimer%stopTimer(globalTimers%densityMatrix)
2360 call env%globalTimer%startTimer(globalTimers%densityMatrix)
2381 call env%globalTimer%stopTimer(globalTimers%densityMatrix)
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_elecsolvers/ |
| H A D | elsisolver.F90 | 884 call env%globalTimer%stopTimer(globalTimers%densityMatrix)
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