ergo
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Evaluate angular grid of requested order. More...
Macros | |
#define | A n+=ll_Oh( |
#define | B ,X+n,Y+n,Z+n,W+n); |
Functions | |
int | ll_npoint (int lvalue) |
ll_npoint returns number of angular grid points for given L-angular polynomial integration accuracy. More... | |
int | ll_order (int npoint) |
ll_order returns order of the smallest angular grid that has at least that many grid points as specified. More... | |
static int | ll_Oh (int n, real a, real b, real v, real *x, real *y, real *z, real *w) |
int | ll_sphere (int N, real *X, real *Y, real *Z, real *W) |
ll_sphere fills in arrays X, Y, Z and W with the cartesian coordinates and weights of the grid points. More... | |
Evaluate angular grid of requested order.
Based on V.I. Lebedev, and D.N. Laikov "A quadrature formula for the sphere of the 131st algebraic order of accuracy" Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
#define A n+=ll_Oh( |
Referenced by _mm_add_p(), _mm_mul_p(), _mm_store_p(), _mm_xor_p(), mat::accumulate(), mat::Matrix< Treal, Telement >::add(), mat::Matrix< Treal >::add(), add_disturbance_to_matrix(), add_square_matrices(), mat::Matrix< Treal, Telement >::assign(), mat::Matrix< Treal >::assign(), assign_from_full_matrix(), mat::Matrix< Treal, Telement >::assignDiffFrobNormsLowestLevel(), mat::Matrix< Treal >::assignDiffFrobNormsLowestLevel(), mat::Matrix< Treal, Telement >::assignFrobNormsLowestLevel(), mat::Matrix< Treal >::assignFrobNormsLowestLevel(), combine_mm_info_for_child_boxes(), compare_matrices(), compute_extent_for_all_basis_funcs_core(), compute_h_core_matrix_simple_dense(), compute_K_by_boxes(), eigvec::compute_rayleigh_quotient(), compute_T_matrix_sparse_linear(), compute_V_and_gradient_linear(), compute_V_matrix_full(), eigvec::computeEigenvectors(), create_mtx_files_with_different_orderings(), create_nuclei_mm_tree(), ddf_get_matrix_from_storage_sparse(), mat::MatrixSymmetric< Treal, Tmatrix >::diff(), mat::MatrixSymmetric< Treal, Tmatrix >::diffIfSmall(), do_interaction_recursive(), do_interaction_recursive_2(), do_multipole_interaction_between_2_boxes_branches(), do_naive_mmul(), do_power_method(), do_truncation(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::euclDiffIfSmall(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::euclIfSmall(), MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::exec(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::exec(), fill_matrix_with_random_numbers(), mat::MatrixGeneral< Treal, Tmatrix >::frob_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), mat::Matrix< Treal, Telement >::frobDiff(), mat::Matrix< Treal >::frobDiff(), mat::Matrix< Treal, Telement >::frobSquaredDiff(), mat::Matrix< Treal >::frobSquaredDiff(), mat::EuclTruncationSymm< Tmatrix, Treal >::frobThreshLowLevel(), mat::EuclTruncationSymmElementLevel< Tmatrix, Treal >::frobThreshLowLevel(), mat::EuclTruncationGeneral< Tmatrix, Treal >::frobThreshLowLevel(), mat::gemm(), mat::Matrix< Treal, Telement >::gemm(), mat::Matrix< Treal >::gemm(), mat::gemm< double >(), mat::gemm< float >(), gemm_sse(), mat::Matrix< Treal, Telement >::gemm_upper_tr_only(), mat::Matrix< Treal >::gemm_upper_tr_only(), mat::Vector< Treal, Telement >::gemv(), mat::gemv(), mat::Vector< Treal >::gemv(), mat::gemv< double >(), mat::gemv< float >(), generate_multipoles_for_groups(), get_all_eigenvalues_of_matrix(), get_all_generalized_eigenvalues(), get_all_matrix_elements_nosymm(), get_all_matrix_elements_symm(), get_all_nonzeros(), get_basis_func_pair_list_simple(), get_CSR_from_normalMatrix(), get_CSR_from_symmMatrix(), get_density_mat_by_diagonalization(), get_eigs(), get_eucl_norm_try_different_acc(), get_euclidean_norm(), get_largest_eigenvalue(), get_largest_simple_integral(), get_Lowdin_orbitals(), get_matrices_A_and_B(), get_matrix_from_binary(), get_matrix_from_binary_vec(), get_matrix_from_full(), get_multipole_contribs_for_atom(), get_nucl_repulsion_energy_using_multipoles(), get_random_positive_definite_matrix(), SCF_general::GetEuclideanNormOfMatrix(), Molecule::getExtremeInternuclearDistancesQuadratic(), mat::EuclTruncationSymm< Tmatrix, Treal >::getFrobSqNorms(), mat::EuclTruncationSymmElementLevel< Tmatrix, Treal >::getFrobSqNorms(), mat::EuclTruncationGeneral< Tmatrix, Treal >::getFrobSqNorms(), mat::EuclTruncationSymm< Tmatrix, Treal >::getFrobTruncBounds(), mat::EuclTruncationGeneral< Tmatrix, Treal >::getFrobTruncBounds(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::getFrobTruncBounds(), MMInteractor::getInteractionMatrix(), Molecule::getNuclearElectricFieldEnergy(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), Molecule::getNuclearRepulsionEnergyQuadratic(), LR::SetOfEqSolver::getResidual(), MMTranslator::getTranslationMatrix(), mat::ggev(), mat::ggev< double >(), mat::ggev< float >(), mat::Matrix< Treal >::inch(), MultipolePrepManager::init(), mat::Interval< ergo_real >::intersect(), eigvec::lanczos_method(), ll_sphere(), lyp_energy(), lyp_first(), lyp_second(), lyp_third(), main(), mainFun(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >::middle(), mat::MatrixSymmetric< Treal, Tmatrix >::mixed_diff(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >::multiple_loop(), hermite_conversion_info_struct::multiply_by_hermite_conversion_matrix_from_left(), IntegralInfo::multiply_by_hermite_conversion_matrix_from_left(), hermite_conversion_info_struct::multiply_by_hermite_conversion_matrix_from_right(), IntegralInfo::multiply_by_hermite_conversion_matrix_from_right(), multiply_matrices_general(), multiply_matrices_general_T_1(), mat::MatrixGeneral< Treal, Tmatrix >::operator+=(), mat::MatrixSymmetric< Treal, Tmatrix >::operator+=(), mat::MatrixGeneral< Treal, Tmatrix >::operator-=(), mat::MatrixSymmetric< Treal, Tmatrix >::operator-=(), organize_distributions(), organize_distrs_for_V(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >::outer(), mat::pocon(), mat::pocon< double >(), mat::pocon< float >(), mat::potrf(), mat::potrf< double >(), mat::potrf< float >(), eigvec::power_method(), print_matrix(), read_matrix(), mat::read_matrix(), mat::read_sparse_matrix(), read_vector(), PurificationGeneral< MatrixType >::readFromTmpFile(), report_max_abs_element_of_matrix(), save_symmetric_matrix(), simple_lanczos::simple_lanczos_get_eigs(), solve_linear_equation_system(), spmat_multiply_matrices(), spmat_sort_elements(), mat::Matrix< Treal, Telement >::ssmm(), mat::Matrix< Treal >::ssmm(), mat::Matrix< Treal, Telement >::ssmm_upper_tr_only(), mat::Matrix< Treal >::ssmm_upper_tr_only(), mat::MatrixSymmetric< Treal, Tmatrix >::ssmmUpperTriangleOnly(), mat::arn::Lanczos< Treal, Tmatrix, Tvector >::step(), mat::arn::LanczosSeveralLargestEig< Treal, Tmatrix, Tvector >::step(), mat::MatrixHierarchicBase< Treal >::swap(), mat::Matrix< Treal, Telement >::sy_trace_ab(), mat::Matrix< Treal >::sy_trace_ab(), mat::Matrix< Treal, Telement >::syAssignDiffFrobNormsLowestLevel(), mat::Matrix< Treal >::syAssignDiffFrobNormsLowestLevel(), mat::Matrix< Treal, Telement >::syAssignFrobNormsLowestLevel(), mat::Matrix< Treal >::syAssignFrobNormsLowestLevel(), mat::Matrix< Treal, Telement >::syFrobDiff(), mat::Matrix< Treal >::syFrobDiff(), mat::Matrix< Treal, Telement >::syFrobSquaredDiff(), mat::Matrix< Treal >::syFrobSquaredDiff(), mat::sygv(), mat::sygv< double >(), mat::sygv< float >(), mat::Matrix< Treal, Telement >::syInch(), mat::Matrix< Treal >::syInch(), mat::Matrix< Treal, Telement >::symm(), mat::symm(), mat::Matrix< Treal >::symm(), mat::symm< double >(), mat::symm< float >(), mat::Vector< Treal, Telement >::symv(), mat::symv(), mat::Vector< Treal >::symv(), mat::symv< double >(), mat::symv< float >(), mat::Matrix< Treal, Telement >::syrk(), mat::syrk(), mat::Matrix< Treal >::syrk(), mat::syrk< double >(), mat::syrk< float >(), mat::Matrix< Treal, Telement >::sysq(), mat::Matrix< Treal >::sysq(), mat::Matrix< Treal, Telement >::sytr_upper_tr_only(), mat::Matrix< Treal >::sytr_upper_tr_only(), test_gesv(), test_potf2_trtri(), thread_func(), mat::MatrixGeneral< Treal, Tmatrix >::trace_ab(), mat::Matrix< Treal, Telement >::trace_ab(), mat::MatrixSymmetric< Treal, Tmatrix >::trace_ab(), mat::Matrix< Treal >::trace_ab(), mat::MatrixGeneral< Treal, Tmatrix >::trace_aTb(), mat::Matrix< Treal, Telement >::trace_aTb(), mat::Matrix< Treal >::trace_aTb(), transform_matrix_from_to< normalMatrix, normalMatrix >(), transform_matrix_from_to< symmMatrix, symmMatrix >(), transform_matrix_from_to< triangMatrix, triangMatrix >(), SCF_restricted::transform_with_invChol(), SCF_restricted::transform_with_S(), translate_multipoles_for_box(), mat::transpose(), mat::Matrix< Treal, Telement >::transpose(), mat::Matrix< Treal >::transpose(), mat::Matrix< Treal, Telement >::trmm(), mat::trmm(), mat::Matrix< Treal >::trmm(), mat::trmm< double >(), mat::trmm< float >(), mat::Matrix< Treal, Telement >::trmm_upper_tr_only(), mat::Matrix< Treal >::trmm_upper_tr_only(), mat::Vector< Treal, Telement >::trmv(), mat::trmv(), mat::Vector< Treal >::trmv(), mat::trmv< double >(), mat::trmv< float >(), mat::Matrix< Treal, Telement >::trsytriplemm(), mat::Matrix< Treal >::trsytriplemm(), mat::trtri(), mat::trtri< double >(), mat::trtri< float >(), mat::Matrix< Treal, Telement >::truncateAccordingToSparsityPattern(), mat::Matrix< Treal >::truncateAccordingToSparsityPattern(), verify_mmul_result(), write_matrix(), write_matrix_in_matrix_market_format(), and PurificationGeneral< MatrixType >::writeToTmpFile().
#define B ,X+n,Y+n,Z+n,W+n); |
Referenced by _mm_add_p(), _mm_mul_p(), _mm_xor_p(), mat::Matrix< Treal, Telement >::add(), mat::Matrix< Treal >::add(), add_disturbance_to_matrix(), add_square_matrices(), mat::Matrix< Treal, Telement >::assignDiffFrobNormsLowestLevel(), mat::Matrix< Treal >::assignDiffFrobNormsLowestLevel(), becke_fourth(), combine_mm_info_for_child_boxes(), compare_matrices(), create_nuclei_mm_tree(), mat::MatrixSymmetric< Treal, Tmatrix >::diff(), mat::MatrixSymmetric< Treal, Tmatrix >::diffIfSmall(), do_interaction_recursive(), do_interaction_recursive_2(), do_multipole_interaction_between_2_boxes_branches(), do_naive_mmul(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::euclDiffIfSmall(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::euclIfSmall(), MM_kernel_outer_A< T_gemm_kernel, T_M_block, T_N_block >::exec(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::exec(), mat::MatrixGeneral< Treal, Tmatrix >::frob_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), mat::Matrix< Treal, Telement >::frobDiff(), mat::Matrix< Treal >::frobDiff(), mat::Matrix< Treal, Telement >::frobSquaredDiff(), mat::Matrix< Treal >::frobSquaredDiff(), mat::gemm(), mat::Matrix< Treal, Telement >::gemm(), mat::Matrix< Treal >::gemm(), mat::gemm< double >(), mat::gemm< float >(), gemm_sse(), mat::Matrix< Treal, Telement >::gemm_upper_tr_only(), mat::Matrix< Treal >::gemm_upper_tr_only(), get_all_generalized_eigenvalues(), get_matrices_A_and_B(), get_multipole_contribs_for_atom(), get_nucl_repulsion_energy_using_multipoles(), Molecule::getExtremeInternuclearDistancesQuadratic(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::getFrobTruncBounds(), MMInteractor::getInteractionMatrix(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), Molecule::getNuclearRepulsionEnergyQuadratic(), MMTranslator::getTranslationMatrix(), mat::ggev(), mat::ggev< double >(), mat::ggev< float >(), mat::Interval< ergo_real >::intersect(), ll_sphere(), lyp_energy(), lyp_first(), lyp_second(), lyp_third(), main(), mainFun(), mat::MatrixSymmetric< Treal, Tmatrix >::mixed_diff(), MM_kernel_inner_sse2_A< T_real, T_reg, T_M, T_N, T_K >::Loop< T_loop_index, T_end >::multiple_loop(), multiply_matrices_general(), multiply_matrices_general_T_1(), spmat_multiply_matrices(), mat::Matrix< Treal, Telement >::ssmm(), mat::Matrix< Treal >::ssmm(), mat::Matrix< Treal, Telement >::ssmm_upper_tr_only(), mat::Matrix< Treal >::ssmm_upper_tr_only(), mat::MatrixSymmetric< Treal, Tmatrix >::ssmmUpperTriangleOnly(), mat::MatrixHierarchicBase< Treal >::swap(), mat::Matrix< Treal, Telement >::sy_trace_ab(), mat::Matrix< Treal >::sy_trace_ab(), mat::Matrix< Treal, Telement >::syAssignDiffFrobNormsLowestLevel(), mat::Matrix< Treal >::syAssignDiffFrobNormsLowestLevel(), mat::Matrix< Treal, Telement >::syFrobDiff(), mat::Matrix< Treal >::syFrobDiff(), mat::Matrix< Treal, Telement >::syFrobSquaredDiff(), mat::Matrix< Treal >::syFrobSquaredDiff(), mat::sygv(), mat::sygv< double >(), mat::sygv< float >(), mat::Matrix< Treal, Telement >::symm(), mat::symm(), mat::Matrix< Treal >::symm(), mat::symm< double >(), mat::symm< float >(), test_potf2_trtri(), thread_func(), mat::MatrixGeneral< Treal, Tmatrix >::trace_ab(), mat::Matrix< Treal, Telement >::trace_ab(), mat::MatrixSymmetric< Treal, Tmatrix >::trace_ab(), mat::Matrix< Treal >::trace_ab(), mat::MatrixGeneral< Treal, Tmatrix >::trace_aTb(), mat::Matrix< Treal, Telement >::trace_aTb(), mat::Matrix< Treal >::trace_aTb(), transform_matrix_from_to< normalMatrix, normalMatrix >(), transform_matrix_from_to< symmMatrix, symmMatrix >(), transform_matrix_from_to< triangMatrix, triangMatrix >(), translate_multipoles_for_box(), mat::Matrix< Treal, Telement >::trmm(), mat::trmm(), mat::Matrix< Treal >::trmm(), mat::trmm< double >(), mat::trmm< float >(), mat::Matrix< Treal, Telement >::trmm_upper_tr_only(), mat::Matrix< Treal >::trmm_upper_tr_only(), verify_mmul_result(), and vwn_en_pot().
int ll_npoint | ( | int | lvalue | ) |
ll_npoint returns number of angular grid points for given L-angular polynomial integration accuracy.
lvalue | : grid complete through this value of angular momentum quantum number l. |
Referenced by RadialGrid::setAngularFixed().
References template_blas_sqrt().
int ll_order | ( | int | npoint | ) |
ll_order returns order of the smallest angular grid that has at least that many grid points as specified.
Referenced by RadialGrid::setAngularFixed().
ll_sphere fills in arrays X, Y, Z and W with the cartesian coordinates and weights of the grid points.
N | one of the possible values returned by ll_npoint(). |
X | x cartesian coordinates of the grid points. |
Y | y cartesian coordinates of the grid points. |
Z | z cartesian coordinates of the grid points. |
W | associated weights. |
Referenced by Stream::saveAtomGridInBox().