ergo
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A structure describing the grid settings. More...
#include <grid_params.h>
Public Types | |
enum | RadialScheme { GC2, LMG, TURBO } |
enum | GridType { TYPE_STANDARD, TYPE_HICU } |
Public Member Functions | |
GridParams (ergo_real r_=1e-9, int a1=6, int a2=30, ergo_real bs=5.0, bool cubic=false, ergo_real hicume=1e-7, ergo_real hicubs=1.5, ergo_real hicusbsd=0, int hicuerrpervol=0, int hicudodoublecheck=1, int hicuctr=0, int hicuuec=0, int hicuueco=0, int hicudovarcheck=0) | |
Public Attributes | |
ergo_real | boxSize |
All the dimensions of the smallest box must be below this threshold. | |
ergo_real | radint |
int | angmin |
int | angmax |
RadialScheme | radialGridScheme |
GridType | gridType |
bool | cubicBoxes |
whether cubic grid boxes should be enforced. | |
HiCuGridParams | hicuParams |
A structure describing the grid settings.
Dft::GridParams::GridParams | ( | ergo_real | r_ = 1e-9 , |
int | a1 = 6 , |
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int | a2 = 30 , |
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ergo_real | bs = 5.0 , |
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bool | cubic = false , |
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ergo_real | hicume = 1e-7 , |
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ergo_real | hicubs = 1.5 , |
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ergo_real | hicusbsd = 0 , |
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int | hicuerrpervol = 0 , |
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int | hicudodoublecheck = 1 , |
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int | hicuctr = 0 , |
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int | hicuuec = 0 , |
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int | hicuueco = 0 , |
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int | hicudovarcheck = 0 |
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) | [inline, explicit] |
References hicuParams, Dft::HiCuGridParams::maxError, Dft::HiCuGridParams::box_size, Dft::HiCuGridParams::start_box_size_debug, Dft::HiCuGridParams::use_error_per_volume, Dft::HiCuGridParams::do_double_checking, Dft::HiCuGridParams::compare_to_refined, Dft::HiCuGridParams::use_energy_criterion, Dft::HiCuGridParams::use_energy_criterion_only, and Dft::HiCuGridParams::do_variation_checking.
Referenced by grid_stream_generate().
Referenced by grid_stream_generate().
All the dimensions of the smallest box must be below this threshold.
The time goes quickly up as a function of box size. Tweak it with an uttermost caution.
whether cubic grid boxes should be enforced.
Not needed apart from testing.
Referenced by grid_open_full(), XCEvaluator::XCEvaluator(), es_run(), and calculation_shared().
Referenced by GridParams(), grid_open_cartesian(), XCEvaluator::XCEvaluator(), and Vxc_worker::ComputeMatrix().
Referenced by grid_stream_new(), grid_stream_generate(), es_run(), grid_test_scaling(), and test_small().
Referenced by grid_stream_generate().