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. | |
int | ll_order (int npoint) |
ll_order returns order of the smallest angular grid that has at least that many grid points as specified. | |
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. |
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 compute_extent_for_all_basis_funcs_core(), compute_gamma_or_J_shelldriven(), compute_h_core_matrix_simple_dense(), compute_J_by_boxes_linear(), compute_K_by_boxes(), compute_T_matrix_sparse(), compute_V_linear(), compute_V_matrix_full(), create_nuclei_mm_tree(), ddf_get_matrix_from_storage_sparse(), do_interaction_recursive(), do_multipole_interaction_between_2_boxes_branches(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::euclIfSmall(), mat::EuclTruncationBase< Tmatrix, Treal >::EuclTruncationBase(), mat::EuclTruncationSymm< Tmatrix, Treal >::frobThreshLowLevel(), mat::EuclTruncationSymmElementLevel< Tmatrix, Treal >::frobThreshLowLevel(), mat::EuclTruncationGeneral< Tmatrix, Treal >::frobThreshLowLevel(), mat::gemm< double >(), mat::gemm< float >(), mat::gemv< double >(), mat::gemv< float >(), get_eigs(), get_largest_eigenvalue(), get_largest_simple_integral(), get_Lowdin_orbitals(), get_random_positive_definite_matrix(), Molecule::getExtremeInternuclearDistances(), 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::getNuclearRepulsionEnergy(), LR::SetOfEqSolver::getResidual(), MMTranslator::getTranslationMatrix(), mat::ggev< double >(), mat::ggev< float >(), init_multipole_code(), ll_sphere(), lyp_energy(), lyp_first(), lyp_second(), lyp_third(), main(), mainFun(), mat::pocon< double >(), mat::pocon< float >(), mat::potrf< double >(), mat::potrf< float >(), solve_linear_equation_system(), mat::arn::Lanczos< Treal, Tmatrix, Tvector >::step(), mat::sygv< double >(), mat::sygv< float >(), mat::symm< double >(), mat::symm< float >(), mat::symv< double >(), mat::symv< float >(), mat::syrk< double >(), mat::syrk< float >(), thread_func(), mat::trmm< double >(), mat::trmm< float >(), mat::trmv< double >(), mat::trmv< float >(), mat::trtri< double >(), and mat::trtri< float >().
#define B ,X+n,Y+n,Z+n,W+n); |
Referenced by add_disturbance_to_matrix(), becke_fourth(), compute_gamma_or_J_shelldriven(), compute_J_by_boxes_linear(), create_nuclei_mm_tree(), do_interaction_recursive(), do_multipole_interaction_between_2_boxes_branches(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::euclIfSmall(), mat::gemm< double >(), mat::gemm< float >(), Molecule::getExtremeInternuclearDistances(), mat::EuclTruncationCongrTransMeasure< Tmatrix, TmatrixB, Treal >::getFrobTruncBounds(), MMInteractor::getInteractionMatrix(), Molecule::getNuclearRepulsionEnergy(), MMTranslator::getTranslationMatrix(), mat::ggev< double >(), mat::ggev< float >(), ll_sphere(), load_density_and_project_full(), lyp_energy(), lyp_first(), lyp_second(), lyp_third(), main(), mainFun(), mat::sygv< double >(), mat::sygv< float >(), mat::symm< double >(), mat::symm< float >(), test_potf2_trtri(), thread_func(), mat::trmm< double >(), mat::trmm< float >(), 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().
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().