Here is a list of all file members with links to the files they belong to:
- g -
- GAMMA
: fun-optx.c
- GE
: fermi_contact.cc
- gemm_sse()
: gemm_sse.h
- generalVector
: matrix_typedefs.h
- generate_multipoles_for_groups()
: organize_distrs_mm.cc
, organize_distrs_mm.h
- generate_unique_random_filename()
: utilities.cc
, utilities.h
- get_1d_hermite_poly_inv_symb()
: hermite_conversion_symb.cc
- get_1d_hermite_poly_symb()
: hermite_conversion_symb.cc
- get_1e_density_matrix()
: ci.cc
- get_1el_contribs()
: ci.cc
- get_1el_contribs_to_mult_or_dmat()
: ci.cc
- get_1el_energy_and_gradient()
: ci.cc
- get_2e_density_matrix()
: ci.cc
- get_2e_matrices_and_energy_restricted_open()
: scf_utils.cc
, scf_utils.h
- get_2e_matrices_and_energy_simple_HF_sparse_unrestricted()
: scf_utils.cc
- get_2e_matrices_and_energy_simple_sparse_unrestricted()
: scf_utils.cc
- get_2e_matrices_and_energy_sparse_unrestricted()
: scf_utils.cc
, scf_utils.h
- get_2e_matrix_and_energy_simple_HF_sparse()
: scf_utils.cc
- get_2e_matrix_and_energy_simple_sparse()
: scf_utils.cc
- get_2e_matrix_and_energy_sparse()
: scf_utils.cc
, scf_utils.h
- get_2el_contribs()
: ci.cc
- get_2el_contribs_to_mult_or_dmat()
: ci.cc
- get_2el_energy_and_gradient()
: ci.cc
- get_all_eigenvalues_of_matrix()
: random_matrices.cc
, random_matrices.h
- get_all_generalized_eigenvalues()
: naive_response_test.cc
- get_all_matrix_elements_nosymm()
: simple_ort_puri_test.cc
- get_all_matrix_elements_symm()
: simple_ort_puri_test.cc
- get_all_nonzeros()
: matrix_utilities.h
- get_atom_label_from_charge_int()
: atom_labels.cc
, atom_labels.h
- get_basis_func_extent_list()
: integrals_general.cc
, integrals_general.h
- get_basis_func_pair_list_1el_for_V()
: basis_func_pair_list_1el.cc
, basis_func_pair_list_1el.h
- get_basis_func_pair_list_2el()
: basis_func_pair_list.cc
, basis_func_pair_list.h
- get_basis_func_pair_list_simple()
: basis_func_pair_list_1el.cc
, basis_func_pair_list_1el.h
- get_basis_funcs()
: basisinfo.h
- get_basisFuncGroupInfoList_maxsize()
: integrals_2el_K.cc
- get_bf_vals()
: aos.cc
- get_bf_vals_derivs()
: aos.cc
- GET_BLOCKS_FUDGE_FACTOR
: dft_common.cc
- get_branch_splitter_info()
: integrals_2el_J.cc
- get_charge_int_from_atom_label()
: atom_labels.cc
, atom_labels.h
- get_CI_energy()
: ci.cc
- get_CI_energy_and_gradient()
: ci.cc
- get_CI_matrix()
: ci.cc
- get_combinations()
: ci.cc
- get_conversion_matrix_for_group()
: organize_distrs.cc
- get_CSR_from_normalMatrix()
: integral_matrix_wrappers.cc
- get_CSR_from_symmMatrix()
: integral_matrix_wrappers.cc
- get_curr_electric_field()
: tdhf_dynamics.cc
- get_dens_from_cmo_FermiDiracDistr()
: densfromf_full.cc
- get_dens_from_cmo_zeroT()
: densfromf_full.cc
- get_dens_from_fock_full()
: densfromf_full.cc
, densfromf_full.h
- get_density()
: grid_hicu.cc
, densitymanager.cc
, densitymanager.h
- get_density_mat_by_diagonalization()
: simple_ort_puri_test.cc
- get_density_mat_by_purification()
: simple_ort_puri_test.cc
- get_diag_dens_mat()
: many_h_atoms_test.cc
- get_diag_matrix_from_file()
: scf_utils.cc
, scf_utils.h
- get_dipole_moment()
: dipole_moment.cc
, dipole_moment.h
- get_dipole_moment_fullmat()
: dipole_moment.cc
, dipole_moment.h
- get_distance_3d()
: integrals_1el_potential.cc
- get_distance_between_atoms()
: molecule.cc
- get_distribution_box()
: grid_hicu.cc
- get_eigs()
: ci.cc
- get_electron_nuclear_attraction_energy()
: integral_matrix_wrappers.cc
, integral_matrix_wrappers.h
- get_energy()
: many_h_atoms_test.cc
- get_eucl_diff_with_adapted_accuracy()
: GetDensFromFock.cc
, SCF_restricted.cc
- get_eucl_norm_try_different_acc()
: SCF_general.cc
- get_euclidean_norm()
: matrix_norm.cc
, matrix_norm.h
- get_exp_value_pos_operator()
: scf_utils.cc
, scf_utils.h
- get_F_orbs()
: densfromf_full.cc
, densfromf_full.h
- get_FCI_Slater_dets_all()
: ci.cc
- get_FCI_Slater_dets_alpha_beta()
: ci.cc
- get_file_size()
: utilities.cc
, utilities.h
- get_Fock_matrix_in_ort_basis()
: tdhf_dynamics.cc
- get_gradient_for_given_mol_and_dens()
: scf_utils.cc
, scf_utils.h
- get_gradient_using_explicit_integrals()
: gradient_test.cc
- get_gradient_using_finite_differences()
: gradient_test.cc
- get_hermite_conversion_matrix()
: hermite_conversion_explicit.cc
, hermite_conversion_explicit.h
- get_hermite_conversion_matrix_symb()
: hermite_conversion_symb.cc
, hermite_conversion_symb.h
- get_hf_weight()
: functionals.c
- get_hf_weight_and_cam_params()
: scf_utils.cc
, scf_utils.h
- get_HML_dens_matrix()
: naive_response_test.cc
- get_HML_G_matrix()
: many_h_atoms_test.cc
, naive_response_test.cc
- get_HML_J()
: many_h_atoms_test.cc
, naive_response_test.cc
- get_HML_K()
: many_h_atoms_test.cc
, naive_response_test.cc
- get_host_name()
: utilities.cc
, utilities.h
- get_Huckel_matrix_periodic()
: simple_ort_puri_test.cc
- get_identical_rand_numbers()
: csr_matrix_test.cc
- get_J_contribs_from_2_interacting_boxes()
: integrals_2el_J_kernel.cc
, integrals_2el_J_kernel.h
- get_JK_contribs_from_2_interacting_boxes()
: integrals_2el_boxed.cc
- get_joblists_J_for_two_boxes_recursive()
: integrals_2el_J.cc
- get_K_contribs_from_2_interacting_boxes()
: integrals_2el_K_kernel.h
, integrals_2el_K_kernel.cc
- get_l_m_from_index()
: multipole_prep.cc
- get_largest_and_smallest_extent_for_list_of_distributions()
: integrals_2el_J.cc
- get_largest_eigenvalue()
: matrix_norm.cc
- get_largest_simple_integral()
: integrals_general.cc
, integrals_general.h
- get_list_of_distrs_for_V()
: integrals_1el_potential.cc
- get_list_of_labeled_distrs()
: integrals_2el_utils.cc
, integrals_2el_utils.h
- get_list_of_labeled_distrs_linear()
: integrals_2el_J.cc
- get_list_of_labeled_distrs_maxLimitingFactor()
: integrals_2el_utils.cc
, integrals_2el_utils.h
- get_list_of_labeled_distrs_maxLimitingFactor_linear()
: integrals_2el_J.cc
- get_lm_factor_slow()
: multipole_prep.cc
- get_Lowdin_orbitals()
: ci.cc
- get_M()
: basis_func_extent.cc
- get_machine_epsilon()
: machine_epsilon.cc
, machine_epsilon.h
- get_matrices_A_and_B()
: naive_response_test.cc
- get_matrix_from_binary()
: random_matrices.cc
, random_matrices.h
- get_matrix_from_binary_vec()
: random_matrices.cc
, random_matrices.h
- get_matrix_from_full()
: test.cc
, random_matrices.cc
, random_matrices.h
, mat_performance_test.cc
- get_matrix_from_sparse()
: random_matrices.cc
, random_matrices.h
- get_matrix_from_sparse_vec()
: random_matrices.cc
, random_matrices.h
- get_max_abs_vector_element()
: integrals_2el_utils.cc
, integrals_2el_utils.h
- get_max_basis_func_abs_value()
: integrals_general.cc
, integrals_general.h
- get_max_charge()
: integral_matrix_wrappers.cc
- get_maxabsdiff()
: lapack_test.cc
- get_maxLimitingFactor()
: basis_func_pair_list.cc
- get_memory_usage_by_procfile()
: utilities.cc
, utilities.h
- get_memory_usage_by_ps()
: utilities.cc
, utilities.h
- get_min_distance_from_point_to_box()
: box_system.h
, box_system.cc
- get_mulliken_charges()
: scf_utils.cc
- get_multipole_contribs_for_atom()
: integrals_1el_potential.cc
- get_multipole_pt_for_box()
: organize_distrs_mm.h
, organize_distrs_mm.cc
- get_nnz_percentage()
: simple_ort_puri_test.cc
- get_no_of_basis_func_polys_used_from_no_of_shell_types()
: integral_info.h
- get_no_of_primitives_for_density()
: densitymanager.cc
, densitymanager.h
- get_nucl_energy_for_given_mol_and_dens()
: SCF_restricted.cc
, gradient_test.cc
- get_nucl_repulsion_energy_using_multipoles()
: integrals_1el_potential.cc
- get_poly_info_from_shell_type()
: integral_info.h
- get_product_distrs()
: grid_hicu.cc
- get_product_simple_primitives()
: integrals_general.cc
, integrals_general.h
- get_product_simple_prims()
: integrals_general.cc
, integrals_general.h
- get_random_matrix()
: random_matrices.cc
, random_matrices.h
- get_random_matrix_full()
: mat_performance_test.cc
- get_random_positive_definite_matrix()
: mat_thread_test.cc
- get_real_solid_harmonic_poly()
: integral_info.cc
- get_related_integrals_h()
: integrals_2el_utils.cc
, integrals_2el_utils.h
- get_related_integrals_hermite()
: integrals_hermite.cc
, integrals_hermite.h
- get_relevant_SlaterDet_pairs()
: ci.cc
- get_relevant_SlaterDet_pairs_recursive()
: ci.cc
- get_relevant_SlaterDet_pairs_recursive_2()
: ci.cc
- get_relevant_SlaterDet_pairs_recursive_do_mult_or_dmat()
: ci.cc
- get_rhotree_indexes_for_box()
: grid_hicu.cc
- get_shell_box()
: grid_hicu.cc
- get_shell_list_with_extents()
: grid_hicu.cc
- get_shell_type_from_basis_func_poly_id()
: integral_info.h
- get_simple_primitives()
: basisinfo.cc
- get_simple_primitives_all()
: basisinfo.h
- get_simple_starting_guess_sparse()
: scf_utils.cc
, scf_utils.h
- get_SlaterDet_energy()
: ci.cc
- get_trace()
: scf_utils.cc
- get_vector_norm()
: ci.cc
- get_wall_seconds()
: bench_gemm_only.cc
, blastime.cc
- get_working_directory()
: utilities.h
, utilities.cc
- getBinCoeff()
: integral_info.cc
- getBoundingBox()
: dft_common.h
- getDmatLimitMatrixCSRList()
: integrals_2el_K.cc
- GETEXC
: ergo_input_processor.c
, ergo_input_processor.h
, ergo_input_processor.c
, ergo_input_processor.h
- getexp_blocked_gga()
: rho-mat.cc
, rho-mat.h
- getexp_blocked_lda()
: rho-mat.cc
, rho-mat.h
- getMatrixPermutation()
: matrix_utilities.h
, matrix_utilities.cc
, matrix_utilities.h
- getMatrixPermutationOnlyFactor2()
: matrix_utilities.h
, matrix_utilities.cc
, matrix_utilities.h
, matrix_utilities.cc
- getNumberFromBuffer()
: utilities.cc
- getOperatorParams()
: ergo_scripted.cc
- getPermutation()
: matrix_utilities.cc
- GETPOL
: ergo_input_processor.c
, ergo_input_processor.h
, ergo_input_processor.c
- getrho_blocked_gga()
: rho-mat.cc
, sparse_matrix.h
, sparse_matrix.cc
, rho-mat.h
- getrho_blocked_lda()
: rho-mat.h
, sparse_matrix.cc
, rho-mat.cc
, rho-mat.h
, sparse_matrix.h
- getSafeMaxDistance()
: basisinfo.h
, basisinfo.cc
- getSubBox()
: grid_hicu.cc
- getUXC_mt()
: xc_matrix_sparse.h
- getUXC_seq()
: xc_matrix_sparse.cc
, xc_matrix_sparse.h
- getXC_mt()
: xc_matrix_sparse.h
, xc_matrix_sparse.cc
- getXC_seq()
: xc_matrix_sparse.cc
, xc_matrix_sparse.h
- gga_energy()
: fun-gga.c
- gga_first()
: fun-gga.c
- gga_fourth()
: fun-gga.c
- gga_fun_list
: fun-gga.c
- GGA_FUNCTIONAL
: fun-gga.c
- gga_isgga()
: fun-gga.c
- gga_report()
: fun-gga.c
- gga_second()
: fun-gga.c
- gga_third()
: fun-gga.c
- GGAKeyFunctional
: fun-gga.c
, functionals.h
- GHOST
: ergo_input_processor.c
, ergo_input_processor.h
- GHOSTTAG
: ergo_input_processor.c
, ergo_input_processor.h
- global_main_hicu_mutex
: grid_hicu.cc
- global_memory_usage_output_flag
: output.cc
- global_output_enabled_flag
: output.cc
- globalCount
: integrals_2el_explicit.cc
- globalFreeCount
: memorymanag.cc
- globalMallocCount
: memorymanag.cc
- globalMemStatLock
: memorymanag.cc
- globalNoOfBytesAllocated
: memorymanag.cc
- gp
: fun-pz81.c
- grdone_mutex
: grid_reader.cc
- grid_atexit()
: grid_reader.cc
- grid_atexit_registered
: grid_reader.cc
- GRID_BASE_NAME
: grid_reader.cc
- GRID_BUFF_SZ
: integrator.cc
- grid_close()
: grid_reader.h
, grid_reader.cc
- grid_file
: grid_reader.cc
- grid_file_name
: grid_reader.cc
- grid_file_open_count
: grid_reader.cc
- grid_free_files()
: grid_reader.h
, grid_reader.cc
- grid_generate_sparse_pattern()
: grid_hicu.h
, grid_hicu.cc
- grid_get_fname()
: grid_reader.cc
- grid_getchunk_blocked()
: grid_reader.cc
, grid_reader.h
- grid_getchunk_plain
: grid_reader.h
- grid_is_ready()
: grid_reader.cc
, grid_reader.h
- grid_mutex
: grid_reader.cc
- grid_open_cartesian()
: grid_reader.cc
- grid_open_full()
: grid_reader.cc
, grid_reader.h
- grid_open_stream()
: grid_reader.cc
- GRID_PATT_NAME
: grid_reader.cc
- grid_set_tmpdir()
: grid_reader.h
, grid_reader.cc
, dft.h
- GRID_STEP
: fun-tester.cc
- grid_stream_free()
: grid_stream.h
, grid_stream.cc
- grid_stream_generate()
: grid_stream.cc
, grid_stream.h
- grid_stream_new()
: grid_stream.h
, grid_stream.cc
- grid_stream_set_sparse_pattern()
: grid_stream.h
, grid_stream.cc
- grid_test_scaling()
: grid_test.cc
- grid_test_synchronisation()
: grid_test.cc
- grid_tmpdir
: grid_reader.cc
- gu
: fun-pz81.c