MADNESS
0.10.1
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Macros | |
#define | TO_STRING(s) TO_STRING2(s) |
#define | TO_STRING2(s) #s |
Typedefs | |
typedef Vector< double, 3 > | coordT |
Functions | |
int | main (int argc, char **argv) |
static double | psi_func_be1 (const coordT &rr) |
static double | psi_func_be2 (const coordT &rr) |
static double | rho_func_be (const coordT &rr) |
static double | smoothed_potential (double r) |
Regularized 1/r potential. More... | |
static double | smoothing_parameter (double Z, double eprec) |
Returns radius for smoothing nuclear potential with energy precision eprec. More... | |
void | test_hf_be (World &world) |
static double | V_func_be (const coordT &r) |
Variables | |
const double | PI = 3.1415926535897932384 |
#define TO_STRING | ( | s | ) | TO_STRING2(s) |
#define TO_STRING2 | ( | s | ) | #s |
int main | ( | int | argc, |
char ** | argv | ||
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References SafeMPI::COMM_WORLD, madness::cpu_frequency(), e(), madness::error(), madness::WorldGopInterface::fence(), SafeMPI::Finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, SafeMPI::Init(), madness::print(), madness::World::rank(), madness::World::size(), madness::startup(), test_hf_be(), and TO_STRING.
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References e().
Referenced by test_hf_be().
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Referenced by test_hf_be().
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References c.
Referenced by test_hf_be().
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Regularized 1/r potential.
Invoke as u
(r/c)/c where c
is the radius of the smoothed volume.
References e(), PI, and madness::r2().
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void test_hf_be | ( | World & | world | ) |
References madness::apply(), e(), madness::error(), madness::FunctionFactory< T, NDIM >::f(), madness::FunctionFactory< T, NDIM >::initial_level(), L, madness::Function< T, NDIM >::norm2(), op(), p(), madness::ElectronicStructureParams::periodic, madness::print(), psi_func_be1(), psi_func_be2(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), rho_func_be(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::DFT< T, NDIM >::solve(), thresh, madness::FunctionFactory< T, NDIM >::thresh(), madness::Function< T, NDIM >::trace(), V_func_be(), and vnuc().
Referenced by main().
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References c, e(), madness::smoothed_potential(), and madness::smoothing_parameter().
Referenced by test_hf_be().
const double PI = 3.1415926535897932384 |
Referenced by smoothed_potential().