ergo
template_blas_basicmath.h File Reference

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Functions

template<class Treal >
Treal template_blas_fabs (Treal x)
 
template<class Treal >
Treal template_blas_sqrt (Treal x)
 
template<class Treal >
Treal template_blas_exp (Treal x)
 
template<class Treal >
Treal template_blas_log (Treal x)
 
template<class Treal >
Treal template_blas_log10 (Treal x)
 
template<class Treal >
Treal template_blas_erf (Treal x)
 
template<class Treal >
Treal template_blas_erfc (Treal x)
 
template<class Treal >
Treal template_blas_sin (Treal x)
 
template<class Treal >
Treal template_blas_cos (Treal x)
 
template<class Treal >
Treal template_blas_pow (Treal x, Treal y)
 
template<class Treal >
Treal template_blas_compute_pi_BBP (Treal dummy)
 

Function Documentation

◆ template_blas_compute_pi_BBP()

template<class Treal >
Treal template_blas_compute_pi_BBP ( Treal  dummy)

Referenced by main().

◆ template_blas_cos()

template<class Treal >
Treal template_blas_cos ( Treal  x)

◆ template_blas_erf()

template<class Treal >
Treal template_blas_erf ( Treal  x)

◆ template_blas_erfc()

template<class Treal >
Treal template_blas_erfc ( Treal  x)

Referenced by erfc_inverse(), and main().

◆ template_blas_exp()

◆ template_blas_fabs()

template<class Treal >
Treal template_blas_fabs ( Treal  x)

Referenced by abs_compare(), mat::Matrix< Treal >::add_abs_col_sums(), BasisInfoStruct::addBasisfuncsForAtomList(), LR::LRSolver::addToSpace(), assign_from_full_matrix(), benchmark_calculation(), mat::bisection(), BoysFuncAccurate(), check_diagonal_elements_of_overlap_matrix(), check_if_multipoles_can_be_used(), compare_matrices(), compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), SCF_restricted::compute_gradient_fixeddens(), compute_grid(), compute_grid_for_box(), compute_integral_from_points(), compute_multipole_moments(), compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), compute_V_and_gradient_linear(), mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >::computeEigenPairTri(), mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >::converged(), mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >::converged_ith(), create_branches(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::create_gabedit_file(), create_joblist_exchange_for_two_boxes_recursive(), create_reduced_vector(), ddf_get_nvalues_symm_matrix(), ddf_store_matrix_as_vectors(), diserr(), SCF_restricted::disturb_dens_matrix_exact(), IntegratorWithMemory::do_2e_integral(), do_energy_comparison(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), dotIsBroken(), per::Perturbation< Treal, Tmatrix, Tvector >::dryRun(), ergo_CSR_get_max_abs_element(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl(), mat::euclIfSmall(), mat::Matrix< Treal, Telement >::gershgorin(), mat::Matrix< Treal >::gershgorin(), get_1e_density_matrix(), get_2e_density_matrix(), get_basis_func_extent_list(), get_basis_func_pair_list_1el_for_V(), get_dens_from_cmo_FermiDiracDistr(), GetDensFromFock::get_dens_from_fock_sparse(), get_density(), SCF_restricted::get_expected_values_pos_operator(), PurificationGeneral< MatrixType >::get_iterations_for_lumo_and_homo(), get_J_contribs_from_2_interacting_boxes(), get_JK_contribs_from_2_interacting_boxes(), get_joblists_J_for_two_boxes_recursive(), get_K_contribs_from_2_interacting_boxes(), ExponentList::get_list_of_available_exponents(), get_list_of_distrs_for_V(), get_max_abs_vector_element(), get_max_basis_func_abs_value(), get_min_distance_from_point_to_box(), get_no_of_primitives_for_density(), get_product_distrs(), get_product_simple_prims(), mat::arn::MatrixTridiagSymmetric< Treal >::getEigsByIndex(), mat::arn::MatrixTridiagSymmetric< Treal >::getEigsByInterval(), hicu_grid_generate(), identify_needed_elements_part(), hermite_conversion_info_struct::init(), main(), mainFun(), mat::Matrix< Treal >::maxAbsValue(), mat::maxdiff(), maxdiff(), mat::maxdiff_tri(), maxdiff_tri(), NeighbourList::NeighbourList(), BasisInfoStruct::normalizeShells(), organize_distributions(), organize_distrs_for_V(), outerr(), eigvec::power_method(), LR::precondition(), mat::read_sparse_matrix(), report_max_abs_element_of_matrix(), mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >::rerun(), mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >::selective_orth(), expRule< Treal >::set(), Purification_sp2< MatrixType >::set_poly(), Purification_sp2acc< MatrixType >::set_poly(), ErgoMolInfo::setShellRadii(), setup_multipole_maxAbsMomentList(), small_calculation_core(), LR::VarVector::symorth(), test_first(), test_gradient_by_explicit_comparison(), test_S_V_comparison(), test_small(), test_V_by_explicit_comparison(), test_V_by_explicit_comparison_tight(), test_var(), testAccumulation(), try_integral_diffs(), mat::arn::LanczosLargestMagnitudeEigIfSmall< Treal, Tmatrix, Tvector >::update(), and verify_mmul_result().

◆ template_blas_log()

◆ template_blas_log10()

template<class Treal >
Treal template_blas_log10 ( Treal  x)

◆ template_blas_pow()

◆ template_blas_sin()

template<class Treal >
Treal template_blas_sin ( Treal  x)

◆ template_blas_sqrt()

template<class Treal >
Treal template_blas_sqrt ( Treal  x)

Referenced by Purification_sp2< MatrixType >::apply_inverse_poly_vector(), Purification_sp2acc< MatrixType >::apply_inverse_poly_vector(), assign_from_full_matrix(), BoysFuncAccurate(), BoysFunction_raw_GaussLobatto(), BuildRhoTree(), callbackGga(), check_if_multipoles_can_be_used(), PurificationGeneral< MatrixType >::check_new_stopping_criterion(), compute_1d_gaussian_integral(), compute_1d_gaussian_integral_recursive(), compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_extent_for_list_of_distributions(), compute_h_core_matrix_sparse(), compute_K_by_boxes(), compute_operator_matrix_sparse(), PurificationGeneral< MatrixType >::compute_spectrum_bounds(), compute_T_matrix_sparse_linear(), compute_V_and_gradient_linear(), create_joblist_exchange_for_two_boxes_recursive(), define_basis_func_poly_special_6dfuncs(), mat::MatrixSymmetric< Treal, Tmatrix >::diff(), mat::MatrixSymmetric< Treal, Tmatrix >::diffIfSmall(), Vector3D::dist(), distance(), SCF_restricted::disturb_dens_matrix_exact_try(), dlanhs_(), IntegratorWithMemory::do_2e_integral(), do_2e_integral_using_symb_info_h(), do_interaction_recursive(), do_interaction_recursive_2(), do_multipole_interaction_between_2_boxes_branches(), PurificationGeneral< MatrixType >::estimate_homo_lumo(), mat::Vector< Treal, Telement >::eucl(), mat::MatrixTriangular< Treal, Tmatrix >::eucl(), mat::Vector< Treal >::eucl(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::euclDiffIfSmall(), mat::EuclTruncationSymm< Tmatrix, Treal >::euclIfSmall(), mat::EuclTruncationSymmWithZ< Tmatrix, TmatrixZ, Treal >::euclIfSmall(), mat::EuclTruncationGeneral< Tmatrix, Treal >::euclIfSmall(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::euclIfSmall(), mat::Matrix< Treal, Telement >::frob(), mat::Matrix< Treal >::frob(), mat::Matrix< Treal, Telement >::frob_thresh(), mat::Matrix< Treal >::frob_thresh(), frobdiff(), mat::frobdiff(), mat::Matrix< Treal, Telement >::frobDiff(), mat::Matrix< Treal >::frobDiff(), generate_multipoles_for_groups(), SCF_restricted::get_2e_part_and_energy(), get_basis_func_extent_list(), get_basis_func_pair_list_1el_for_V(), get_basis_func_pair_list_2el(), get_basis_func_pair_list_simple(), GetDensFromFock::get_dens_from_fock_sparse(), get_density(), get_distance_3d(), get_distance_between_atoms(), get_distribution_box(), get_eucl_diff_with_adapted_accuracy(), get_eucl_norm_try_different_acc(), get_euclidean_norm(), get_exp_value_pos_operator(), PurificationGeneral< MatrixType >::get_frob_norm_est(), BoxSystem::get_items_near_point_recursive(), get_J_contribs_from_2_interacting_boxes(), get_JK_contribs_from_2_interacting_boxes(), get_K_contribs_from_2_interacting_boxes(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_linear(), get_list_of_labeled_distrs_maxLimitingFactor(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), get_lm_factor_slow(), get_Lowdin_orbitals(), get_maxLimitingFactor(), get_min_distance_from_point_to_box(), get_mulliken_charges(), get_multipole_pt_for_box(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), get_nucl_repulsion_energy_using_multipoles(), get_product_simple_prims(), get_real_solid_harmonic_poly(), get_related_integrals_hermite(), get_vector_norm(), ErgoMolInfo::getBlocks1(), SCF_general::GetEuclideanNormOfMatrix(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::getFrobTruncBounds(), MMInteractor::getInteractionMatrix(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), LR::SetOfEqSolver::getResidual(), LR::EigenSolver::getResidual(), getSafeMaxDistance(), SquareFuncIntegrator::getShellFactor(), mat::TC2< Treal, Tmatrix >::homo(), RadialSchemeGC2::init(), BoysFunctionManager::init(), MMLimitTable::inittt(), mat::Interval< ergo_real >::invPuriStep(), mat::arn::Lanczos< Treal, Tmatrix, Tvector >::Lanczos(), mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >::LanczosSeveralLargestEig(), ll_Oh(), mat::TC2< Treal, Tmatrix >::lumo(), main(), mainFun(), NeighbourList::NeighbourList(), BasisInfoStruct::normalizeShells(), organize_distributions(), organize_distrs_for_V(), outerr(), BoxPartitioner::prepare(), mat::TC2< Treal, Tmatrix >::purify(), mat::DiffMatrix< Tmatrix, Treal >::quickEuclBounds(), mat::MatrixSymmetric< Treal, Tmatrix >::quickEuclBounds(), SCF_general::SCF_general(), mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >::selective_orth(), Purification_sp2acc< MatrixType >::set_init_params(), Purification_sp2< MatrixType >::set_init_params(), ErgoMolInfo::setShellRadii(), setup_basis_func_polys(), setup_multipole_maxAbsMomentList(), simple_lanczos::simple_lanczos_get_vector_norm(), LR::LRSolver::solve(), mat::sqrtInt(), mat::Matrix< Treal, Telement >::syFrob(), mat::Matrix< Treal >::syFrob(), mat::Matrix< Treal, Telement >::syFrobDiff(), mat::Matrix< Treal >::syFrobDiff(), LR::VarVector::symorth(), template_blas_nrm2(), template_lapack_ggev(), template_lapack_hgeqz(), template_lapack_labad(), template_lapack_lae2(), template_lapack_laev2(), template_lapack_lag2(), template_lapack_lange(), template_lapack_lanst(), template_lapack_lansy(), template_lapack_lapy2(), template_lapack_lapy3(), template_lapack_lar1v(), template_lapack_larnv(), template_lapack_larra(), template_lapack_larre(), template_lapack_larrf(), template_lapack_larrr(), template_lapack_lartg(), template_lapack_lasq2(), template_lapack_lasq3(), template_lapack_lasq4(), template_lapack_lasv2(), template_lapack_potf2(), template_lapack_pptrf(), template_lapack_stebz(), template_lapack_stein(), template_lapack_stemr(), template_lapack_steqr(), template_lapack_sterf(), template_lapack_stevr(), template_lapack_stevx(), template_lapack_syev(), testAccumulation(), SCF_restricted::update_subspace_diff(), vectorLength(), verify_idempotency(), x_times_ln_x(), xcCallbackGgaR(), and xcCallbackGgaU().