ergo
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A grid describing a radial grid for an atom with a specific charge. More...
Public Member Functions | |
RadialGrid (int charge_, RadialScheme *rs, int angMin, int angMax) | |
int | getCharge () const |
real | getRadius () const |
unsigned | getPointCount () const |
~RadialGrid () | |
Public Attributes | |
real * | rad |
Array of radial grid points. | |
real * | weights |
Array of the weights associated with the grid points. | |
int * | nAngular |
array of sizes of corresponding angular grids. | |
int | noOfRadPoints |
Protected Member Functions | |
void | setAngularFixed (int minAng, int maxAng) |
Private Attributes | |
int | charge |
A grid describing a radial grid for an atom with a specific charge.
RadialGrid::RadialGrid | ( | int | charge_, |
RadialScheme * | rs, | ||
int | angMin, | ||
int | angMax | ||
) |
References noOfRadPoints, RadialScheme::gridSize, rad, weights, nAngular, RadialScheme::generate(), and setAngularFixed().
RadialGrid::~RadialGrid | ( | ) | [inline] |
int RadialGrid::getCharge | ( | ) | const [inline] |
References charge.
Referenced by AtomicGrid::charge().
unsigned RadialGrid::getPointCount | ( | ) | const [inline] |
Referenced by AtomicGrid::getPointCount(), and Stream::addAtom().
real RadialGrid::getRadius | ( | ) | const [inline] |
Referenced by AtomicGrid::radius(), and Stream::addAtom().
void RadialGrid::setAngularFixed | ( | int | minAng, |
int | maxAng | ||
) | [protected] |
References BraggRadii, charge, ll_npoint(), noOfRadPoints, rad, ll_order(), and nAngular.
Referenced by RadialGrid().
int RadialGrid::charge [private] |
Referenced by setAngularFixed().
int* RadialGrid::nAngular |
array of sizes of corresponding angular grids.
Referenced by setAngularFixed(), RadialGrid(), and Stream::saveAtomGridInBox().
Referenced by setAngularFixed(), RadialGrid(), Stream::addAtom(), and Stream::saveAtomGridInBox().
Array of radial grid points.
Referenced by setAngularFixed(), RadialGrid(), and Stream::saveAtomGridInBox().
Array of the weights associated with the grid points.
Referenced by RadialGrid(), and Stream::saveAtomGridInBox().