MADNESS
0.10.1
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#include <IntegratorXX.h>
Classes | |
struct | dummygrid |
Public Member Functions | |
GridBuilder () | |
std::size_t | get_angular_order () const |
a quadrature of a give order will integrate a spherical harmonic of that order exactly More... | |
std::size_t | get_nradial () const |
number of radial gridpoints on the interval [0,\inf) More... | |
std::vector< madness::Vector< double, 3 > > | get_points () const |
get the grid points More... | |
std::vector< double > | get_weights () const |
void | make_grid () |
void | set_angular_order (const std::size_t order) |
a quadrature of a give order will integrate a spherical harmonic of that order exactly More... | |
void | set_nradial (const std::size_t nradial1) |
number of radial gridpoints on the interval [0,\inf) More... | |
void | set_origin (const madness::Vector< double, 3 > &o) |
the origin/center of the grid More... | |
Private Types | |
typedef std::array< double, 3 > | pointT |
Private Member Functions | |
void | set_angular_points_from_order (const std::size_t order) |
number of angular gridpoints, derived from the angular order More... | |
Private Attributes | |
std::size_t | angular_order =7 |
std::string | angular_scheme ="LebedevLaikov" |
bool | debug =false |
std::shared_ptr< dummygrid > | grid |
std::size_t | nangular =0 |
std::size_t | nradial =25 |
madness::Vector< double, 3 > | origin ={0,0,0} |
std::vector< pointT > | points |
std::string | radial_scheme ="TA" |
Builder for a molecular integration grid, using IntegratorXX
usage: GridBuilder builder; builder.set_nradial(nrad); builder.set_origin(gridcenter); builder.set_angular_order(order); builder.make_grid(); std::vector<Vector<double,3>> points=builder.get_points(); see test_IntegratorXX.cc for an example
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References MADNESS_EXCEPTION, and madness::print().
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a quadrature of a give order will integrate a spherical harmonic of that order exactly
References angular_order.
Referenced by madness::molecular_grid< NDIM >::get_grid(), and test_integration().
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number of radial gridpoints on the interval [0,\inf)
References nradial.
Referenced by madness::molecular_grid< NDIM >::get_grid(), and test_integration().
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get the grid points
References grid, MADNESS_CHECK_THROW, origin, p(), and points.
Referenced by madness::dftgrid< NDIM >::dftgrid(), madness::dftgrid< NDIM >::get_grid(), test_construction(), and test_integration().
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References grid, and MADNESS_CHECK_THROW.
Referenced by test_integration().
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References angular_order, debug, grid, nangular, nradial, madness::print(), and set_angular_points_from_order().
Referenced by madness::dftgrid< NDIM >::dftgrid(), test_construction(), and test_integration().
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a quadrature of a give order will integrate a spherical harmonic of that order exactly
References angular_order.
Referenced by madness::dftgrid< NDIM >::dftgrid(), and test_integration().
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number of angular gridpoints, derived from the angular order
References angular_scheme, MADNESS_EXCEPTION, and nangular.
Referenced by make_grid().
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number of radial gridpoints on the interval [0,\inf)
References nradial.
Referenced by madness::dftgrid< NDIM >::dftgrid(), and test_integration().
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the origin/center of the grid
References origin.
Referenced by madness::dftgrid< NDIM >::dftgrid(), and test_integration().
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Referenced by get_angular_order(), make_grid(), and set_angular_order().
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Referenced by set_angular_points_from_order().
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Referenced by make_grid().
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Referenced by get_points(), get_weights(), and make_grid().
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Referenced by make_grid(), and set_angular_points_from_order().
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Referenced by get_nradial(), make_grid(), and set_nradial().
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Referenced by get_points(), and set_origin().
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Referenced by get_points().
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