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ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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#include "source_base/module_grid/radial.h"#include "gtest/gtest.h"#include <cmath>#include <functional>#include <mpi.h>Typedefs | |
| using | Func_t = std::function< double(double)> |
Functions | |
| double | quadrature (const Func_t &f, int n, double *r, double *w) |
| TEST (RadialTest, Baker) | |
| TEST (RadialTest, Murray) | |
| TEST (RadialTest, Treutler) | |
| TEST (RadialTest, Mura) | |
| int | main (int argc, char **argv) |
Variables | |
| const double | pi = std::acos(-1.0) |
| std::vector< std::pair< Func_t, double > > | test_func_ref |
| using Func_t = std::function<double(double)> |
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
| double quadrature | ( | const Func_t & | f, |
| int | n, | ||
| double * | r, | ||
| double * | w | ||
| ) |
| TEST | ( | RadialTest | , |
| Baker | |||
| ) |
| TEST | ( | RadialTest | , |
| Mura | |||
| ) |
| TEST | ( | RadialTest | , |
| Murray | |||
| ) |
| TEST | ( | RadialTest | , |
| Treutler | |||
| ) |
| const double pi = std::acos(-1.0) |
This test briefly checks various radial quadrature schemes by comparing their numerical results with analytical values on a few simple functions.
The number of grid points and scaling factor are not carefully selected and the test is not exhaustive. It is just a sanity check.
| std::vector<std::pair<Func_t, double> > test_func_ref |