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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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Holds grid, including type + Jacobian (dr/du) More...
#include <Grid.hpp>
Public Member Functions | |
| Grid (double in_r0, double in_rmax, std::size_t in_num_points, GridType in_gridtype, double in_b=0) | |
| Manual constructor. | |
| Grid (const GridParameters &in) | |
| Constructor using GridParameters class. | |
| auto | r0 () const |
| Minium (first) grid point. | |
| auto | front () const |
| auto | rmax () const |
| Maximum (final) grid point. | |
| auto | back () const |
| auto | num_points () const |
| Number of grid points. | |
| auto | size () const |
| Number of grid points. | |
| auto | du () const |
| Linear step size dr = (dr/dr)*du. | |
| auto | type () const |
| Grid-type (linear, logarithmic, loglinear) | |
| auto | loglin_b () const |
| log-linear grid 'turning point' (~ roughly log for r<b, lin for r>b) | |
| const std::vector< double > & | r () const |
| Grid points, r. | |
| auto | r (std::size_t i) const |
| auto | at (std::size_t i) const |
| auto | operator() (std::size_t i) const |
| const std::vector< double > & | drdu () const |
| Jacobian (dr/du)[i]. | |
| auto | drdu (std::size_t i) const |
| const std::vector< double > & | drduor () const |
| Convinient: (1/r)*(dr/du) | |
| auto | drduor (std::size_t i) const |
| std::size_t | getIndex (double x, bool require_nearest=false) const |
| Given value, returns grid index. if not require_nearest, returns lower. | |
| std::string | gridParameters () const |
| String human-readable grid parameters. | |
| std::vector< double > | rpow (double k) const |
| Calculates+returns vector of 1/r. | |
| auto | begin () const |
| Provide iterators, but only onst ones. | |
| auto | end () const |
| auto | cbegin () const |
| auto | cend () const |
| auto | rbegin () const |
| auto | rend () const |
| auto | crbegin () const |
| auto | crend () const |
| void | extend_to (double new_rmax) |
| Extends grid to new_r_max. Note: This is the only non-const function; use with caution. More... | |
| GridParameters | params () const |
| Returns set of paramets; may be used to construct grid. | |
Static Public Member Functions | |
| static double | calc_du_from_num_points (double in_r0, double in_rmax, std::size_t in_num_points, GridType in_gridtype, double in_b=0) |
| Given r0/rmax + num_points, calculates du. | |
| static std::size_t | calc_num_points_from_du (double in_r0, double in_rmax, double in_du, GridType in_gridtype, double in_b=0) |
| Given r0/rmax + du, calculates num_points. | |
Holds grid, including type + Jacobian (dr/du)
| void Grid::extend_to | ( | double | new_rmax | ) |
Extends grid to new_r_max. Note: This is the only non-const function; use with caution.
Note: New grid not guarenteed to end exactly at new_rmax; usually will go a bit further (might not line up exactly on existing grid)
1.9.1