MADNESS
0.10.1
|
#include "testpc.h"
#include "madness/tensor/clapack_fortran.h"
#include "madness/world/madness_exception.h"
Functions | |
double | distancesq (double x, double y, double z, double x0, double y0, double z0) |
double | erfaroverr (double a, double r) |
double | exact_cosine (double x, double y, double z) |
double | exact_dipole (double x, double y, double z) |
double | exact_dipoleX (double x, double y, double z) |
double | exact_quadrupole (double x, double y, double z) |
double | exact_quadrupoleX (double x, double y, double z) |
double | exact_spheropole (double x, double y, double z) |
double | f_cosine (double x, double y, double z) |
double | f_dipole (double x, double y, double z) |
double | f_quadrupole (double x, double y, double z) |
double | f_spheropole (double x, double y, double z) |
std::vector< double > | fit (size_t m, size_t n, const std::vector< double > N, const std::vector< double > &f) |
std::vector< double > | linspace (double a, double b, size_t n, bool include_right_endpoint) |
double | opposing_field_potential (double x, double y, double z) |
double | periodic_sum (double x, double y, double z, double(*f)(double, double, double), const int N=50) |
double | periodic_sum_accelerated (double x, double y, double z, double(*f)(double, double, double), const size_t N=9, const size_t p=7) |
std::vector< double > | periodic_sum_partial (double x, double y, double z, double(*f)(double, double, double), const int N) |
void | set_test_case (int test_case) |
std::vector< double > | solve (size_t m, size_t n, const std::vector< double > &M, const std::vector< double > &f) |
std::vector< double > | tabulate (double(*f)(double, double, double), std::vector< double > x, std::vector< double > y, std::vector< double > z) |
Variables | |
const double | a = 100.0 |
const double | b = 200.0 |
double(* | exact )(double, double, double) = nullptr |
double(* | f )(double, double, double) = nullptr |
const double | offset = 0.1 |
const double | wx = 1 |
const double | wy = 2 |
const double | wz = 3 |
double distancesq | ( | double | x, |
double | y, | ||
double | z, | ||
double | x0, | ||
double | y0, | ||
double | z0 | ||
) |
References x0.
Referenced by exact_dipoleX(), exact_quadrupoleX(), exact_spheropole(), f_dipole(), f_quadrupole(), and f_spheropole().
double erfaroverr | ( | double | a, |
double | r | ||
) |
Referenced by exact_dipoleX(), exact_quadrupoleX(), and exact_spheropole().
double exact_cosine | ( | double | x, |
double | y, | ||
double | z | ||
) |
References f_cosine(), L, pi, wx, wy, and wz.
Referenced by set_test_case().
double exact_dipole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References exact_dipoleX(), opposing_field_potential(), and periodic_sum_accelerated().
Referenced by set_test_case().
double exact_dipoleX | ( | double | x, |
double | y, | ||
double | z | ||
) |
References b, distancesq(), erfaroverr(), offset, madness::r2(), xshift, yshift, and zshift.
Referenced by exact_dipole().
double exact_quadrupole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References exact_quadrupoleX(), and periodic_sum_accelerated().
Referenced by set_test_case().
double exact_quadrupoleX | ( | double | x, |
double | y, | ||
double | z | ||
) |
References b, distancesq(), erfaroverr(), offset, madness::r2(), xshift, yshift, and zshift.
Referenced by exact_quadrupole().
double exact_spheropole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References a, b, distancesq(), erfaroverr(), L, pi, xshift, yshift, and zshift.
Referenced by set_test_case().
double f_cosine | ( | double | x, |
double | y, | ||
double | z | ||
) |
References L, pi, wx, wy, wz, xshift, yshift, and zshift.
Referenced by exact_cosine(), and set_test_case().
double f_dipole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References b, distancesq(), offset, pi, pow(), xshift, yshift, and zshift.
Referenced by set_test_case().
double f_quadrupole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References b, distancesq(), offset, pi, pow(), xshift, yshift, and zshift.
Referenced by set_test_case().
double f_spheropole | ( | double | x, |
double | y, | ||
double | z | ||
) |
References a, b, distancesq(), pi, pow(), xshift, yshift, and zshift.
Referenced by set_test_case().
std::vector<double> fit | ( | size_t | m, |
size_t | n, | ||
const std::vector< double > | N, | ||
const std::vector< double > & | f | ||
) |
References f, m, N, pow(), and solve().
Referenced by madness::GFit< T, NDIM >::BSHFit(), madness::BSHOperatorPtr3D(), madness::GFit< T, NDIM >::CoulombFit(), madness::CubicInterpolationTable< T >::err(), madness::GFit< T, NDIM >::F12Fit(), madness::GFit< T, NDIM >::F12sqFit(), madness::GFit< T, NDIM >::GaussFit(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), madness::GradSlaterOperator(), main(), madness::SeparatedConvolution< Q, NDIM >::make_coeff_for_operator(), periodic_sum_accelerated(), madness::PeriodicBSHOperator3D(), madness::PeriodicBSHOperatorPtr3D(), madness::PeriodicHFExchangeOperator(), madness::GFit< T, NDIM >::SlaterFit(), and test_coverage().
std::vector<double> linspace | ( | double | a, |
double | b, | ||
size_t | n, | ||
bool | include_right_endpoint | ||
) |
double opposing_field_potential | ( | double | x, |
double | y, | ||
double | z | ||
) |
double periodic_sum | ( | double | x, |
double | y, | ||
double | z, | ||
double(*)(double, double, double) | f, | ||
const int | N = 50 |
||
) |
double periodic_sum_accelerated | ( | double | x, |
double | y, | ||
double | z, | ||
double(*)(double, double, double) | f, | ||
const size_t | N = 9 , |
||
const size_t | p = 7 |
||
) |
References c, f, fit(), N, p(), periodic_sum_partial(), and v.
Referenced by exact_dipole(), and exact_quadrupole().
std::vector<double> periodic_sum_partial | ( | double | x, |
double | y, | ||
double | z, | ||
double(*)(double, double, double) | f, | ||
const int | N | ||
) |
References std::abs(), f, L, N, sum, and Z.
Referenced by periodic_sum_accelerated().
void set_test_case | ( | int | test_case | ) |
References exact, exact_cosine(), exact_dipole(), exact_quadrupole(), exact_spheropole(), f, f_cosine(), f_dipole(), f_quadrupole(), and f_spheropole().
Referenced by main().
std::vector<double> solve | ( | size_t | m, |
size_t | n, | ||
const std::vector< double > & | M, | ||
const std::vector< double > & | f | ||
) |
std::vector<double> tabulate | ( | double(*)(double, double, double) | f, |
std::vector< double > | x, | ||
std::vector< double > | y, | ||
std::vector< double > | z | ||
) |
const double a = 100.0 |
Referenced by erfaroverr(), exact_spheropole(), f_spheropole(), and linspace().
const double b = 200.0 |
Referenced by exact_dipoleX(), exact_quadrupoleX(), exact_spheropole(), f_dipole(), f_quadrupole(), f_spheropole(), and linspace().
double(* exact) (double, double, double) | ( | double | , |
double | , | ||
double | |||
) | = nullptr |
Referenced by madness::GFit< T, NDIM >::BSHFit(), compare(), madness::CubicInterpolationTable< T >::err(), madness::GFit< T, NDIM >::F12Fit(), madness::GFit< T, NDIM >::F12sqFit(), madness::GFit< T, NDIM >::F2GFit(), madness::GFit< T, NDIM >::FGFit(), madness::GFit< T, NDIM >::GaussFit(), main(), madness::GFit< T, NDIM >::print_accuracy(), set_test_case(), madness::GFit< T, NDIM >::slater_fit(), madness::GFit< T, NDIM >::SlaterFit(), test_gconv(), test_integration(), test_opdir(), test_periodic2(), test_periodic_bsh(), and madness::test_rnlp().
double(* f) (double, double, double) | ( | double | , |
double | , | ||
double | |||
) | = nullptr |
Referenced by fit(), periodic_sum(), periodic_sum_accelerated(), periodic_sum_partial(), set_test_case(), solve(), and tabulate().
const double offset = 0.1 |
Referenced by exact_dipoleX(), exact_quadrupoleX(), f_dipole(), f_quadrupole(), madness::Diamagnetic_potential_factor::make_fake_orbitals(), madness::Tensor< T >::operator()(), opposing_field_potential(), madness::FunctionImpl< T, NDIM >::partial_inner_contract(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< VectorOutputArchive >, WorldContainer< keyT, valueT > >::store(), test_lowrank_function(), and test_spherical_box().
const double wx = 1 |
Referenced by exact_cosine(), and f_cosine().
const double wy = 2 |
Referenced by exact_cosine(), and f_cosine().
const double wz = 3 |
Referenced by exact_cosine(), and f_cosine().