Searched defs:inversePermutationHML (Results 1 – 13 of 13) sorted by relevance
/dports/science/ergo/ergo-3.8/source/test/ |
H A D | vmat_test.cc | 97 std::vector<int> permutationHML, inversePermutationHML; in test_S_V_comparison() local 190 std::vector<int> permutationHML, inversePermutationHML; in test_V_by_explicit_comparison() local 359 std::vector<int> permutationHML, inversePermutationHML; in test_V_by_explicit_comparison_tight() local
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H A D | many_h_atoms_test.cc | 95 const std::vector<int> & inversePermutationHML, in get_HML_K() 116 const std::vector<int> & inversePermutationHML, in get_HML_G_matrix() 147 const std::vector<int> & inversePermutationHML) { in report_max_abs_element_of_matrix() 272 std::vector<int> permutationHML, inversePermutationHML; in get_energy() local
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H A D | naive_response_test.cc | 105 const std::vector<int> & inversePermutationHML, in get_HML_K() 126 const std::vector<int> & inversePermutationHML, in get_HML_G_matrix() 140 const std::vector<int> & inversePermutationHML, in get_HML_dens_matrix() 226 const std::vector<int> & inversePermutationHML, in do_HF_HML() 424 std::vector<int> permutationHML, inversePermutationHML; in main() local
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H A D | gradient_test.cc | 133 const std::vector<int> & inversePermutationHML, in get_gradient_using_explicit_integrals() 206 std::vector<int> permutationHML, inversePermutationHML; in test_gradient_by_explicit_comparison() local
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H A D | kmat_test.cc | 107 std::vector<int> inversePermutationHML(bis.noOfBasisFuncs); in main() local
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H A D | kmat_nosymm_test.cc | 109 std::vector<int> inversePermutationHML(bis.noOfBasisFuncs); in main() local
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H A D | kmat_symm_test.cc | 109 std::vector<int> inversePermutationHML(bis.noOfBasisFuncs); in main() local
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/dports/science/ergo/ergo-3.8/source/scf/ |
H A D | scf_utils.cc | 213 std::vector<int> const & inversePermutationHML; member in Kworker 244 std::vector<int> const & inversePermutationHML, in do_acc_scan_K() 330 std::vector<int> const & inversePermutationHML, in do_acc_scan_Vxc() 737 std::vector<int> const & inversePermutationHML) in save_symmetric_matrix() 960 std::vector<int> const & inversePermutationHML) in write_full_matrix() 1025 std::vector<int> const & inversePermutationHML, in get_2e_matrix_and_energy_simple_HF_sparse() 1090 std::vector<int> const & inversePermutationHML, in get_2e_matrices_and_energy_simple_HF_sparse_unrestricted() 1544 std::vector<int> const & inversePermutationHML, in get_2e_matrix_and_energy_sparse() 2234 std::vector<int> const & inversePermutationHML, in get_mulliken_charges() 2301 std::vector<int> const & inversePermutationHML, in do_mulliken_atomic_charges() [all …]
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H A D | scf.h | 279 std::vector<int> inversePermutationHML; member
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H A D | SCF_restricted.cc | 854 static int write_matrix_to_file(symmMatrix& M, const std::vector<int>& inversePermutationHML, const… in write_matrix_to_file()
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/dports/science/ergo/ergo-3.8/source/utilities/ |
H A D | integral_matrix_wrappers.cc | 693 std::vector<int> const & inversePermutationHML, in get_CSR_from_symmMatrix() 749 std::vector<int> const & inversePermutationHML, in get_CSR_from_normalMatrix() 801 std::vector<int> const & inversePermutationHML) in compute_K_by_boxes_sparse() 899 std::vector<int> const & inversePermutationHML) in compute_K_by_boxes_sparse_nosymm()
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H A D | matrix_utilities.cc | 363 std::vector<int> const & inversePermutationHML) in check_if_matrix_contains_strange_elements()
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/dports/science/ergo/ergo-3.8/source/electron_dynamics/ |
H A D | tdhf_dynamics.cc | 78 std::vector<int> const & inversePermutationHML, in get_Fock_matrix_in_ort_basis() 294 std::vector<int> const & inversePermutationHML) { in compute_exp_of_matrix()
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