MADNESS 0.10.1
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#include <madness/mra/mra.h>
#include <iostream>
#include <vector>
#include "spectralprop.h"
#include <madness/mra/qmprop.h>
#include <madness/mra/operator.h>
#include <madness/constants.h>
Classes | |
class | Fred |
Wrapper around vector demonstrating interface necessary. More... | |
class | PsiExact |
class | Vnuclear |
Namespaces | |
namespace | madness |
Namespace for all elements and tools of MADNESS. | |
Typedefs | |
typedef Convolution1D< double_complex > | complex_operatorT |
typedef std::shared_ptr< complex_operatorT > | pcomplex_operatorT |
Functions | |
complex_function_1d | APPLY (complex_operatorT *q1d, const complex_function_1d &psi) |
complex_function_1d | applyexpLt (double dt, const complex_function_1d &u) |
complex_function_1d | applyN (double t, const complex_function_1d &u) |
double | atom_position (double current_time) |
double | madness::distance (const Fred &a, const Fred &b) |
double | madness::distance (madness::Function< std::complex< double >, 1ul > &a, madness::Function< std::complex< double >, 1ul > &b) |
double | exact (double t, double u0) |
Fred | expL (double dt, const Fred &f) |
double | expL_double (double dt, double u) |
template<typename T > | |
std::pair< bool, T > | find_fuzzy (double t, const std::vector< std::pair< double, T > > &cache) |
complex_operatorT * | G (World &world, double dt) |
int | main (int argc, char **argv) |
complex_operatorT * | MAKE_PROPAGATOR (World &world, double t) |
Fred | N (double t, const Fred &f) |
double | N_double (double t, const double u) |
std::ostream & | operator<< (std::ostream &s, const Fred &f) |
void | print_info (World &world, double current_time, const complex_function_1d &psi, int step) |
void | test0 (World &world) |
void | test0GaussLobatto (World &world) |
void | test1 (World &world) |
void | test2 (World &world) |
real_function_1d | vnuc (World &world, double t) |
Variables | |
static double | c = 1.86*ctarget |
static double | ctarget = 20.0 |
static const double | energy_exact = -6.188788775728796797594788 |
static const double | eshift = 0.0 |
static std::vector< std::pair< double, complex_operatorT * > > | G_cache |
static const long | k = 12 |
static const double | L = 100.0 |
static double | tcrit = 2*constants::pi/(c*c) |
static const double | thresh = 1e-8 |
static const double | velocity = 3.0 |
std::vector< std::pair< double, real_function_1d > > | vnuc_cache |
static const double | x0 = -L + 10.0 |
typedef Convolution1D<double_complex> complex_operatorT |
typedef std::shared_ptr<complex_operatorT> pcomplex_operatorT |
complex_function_1d APPLY | ( | complex_operatorT * | q1d, |
const complex_function_1d & | psi | ||
) |
References madness::apply_1d_realspace_push(), and psi().
Referenced by applyexpLt().
complex_function_1d applyexpLt | ( | double | dt, |
const complex_function_1d & | u | ||
) |
References APPLY(), madness::copy(), e(), and u().
Referenced by test2().
complex_function_1d applyN | ( | double | t, |
const complex_function_1d & | u | ||
) |
double atom_position | ( | double | current_time | ) |
References current_time, velocity, and x0.
double exact | ( | double | t, |
double | u0 | ||
) |
References madness::f, and Fred::set().
Referenced by madness::SpectralPropagator::solve(), madness::SpectralPropagatorGaussLobatto::step(), madness::SpectralPropagator::step(), and test1().
double expL_double | ( | double | dt, |
double | u | ||
) |
References u().
Referenced by test0(), and test0GaussLobatto().
std::pair< bool, T > find_fuzzy | ( | double | t, |
const std::vector< std::pair< double, T > > & | cache | ||
) |
References madness::cache, e(), and T().
complex_operatorT * G | ( | World & | world, |
double | dt | ||
) |
References find_fuzzy(), G_cache, MAKE_PROPAGATOR, and p().
int main | ( | int | argc, |
char ** | argv | ||
) |
complex_operatorT * MAKE_PROPAGATOR | ( | World & | world, |
double | t | ||
) |
References c, k, L, and madness::qm_1d_free_particle_propagator().
References madness::f, and Fred::set().
double N_double | ( | double | t, |
const double | u | ||
) |
References u().
Referenced by test0(), and test0GaussLobatto().
std::ostream & operator<< | ( | std::ostream & | s, |
const Fred & | f | ||
) |
References madness::f.
void print_info | ( | World & | world, |
double | current_time, | ||
const complex_function_1d & | psi, | ||
int | step | ||
) |
References atom_position(), current_time, madness::inner(), norm(), potn(), psi(), madness::World::rank(), and vnuc().
Referenced by test2().
void test0 | ( | World & | world | ) |
References exact, expL_double(), N_double(), P, madness::print(), madness::World::rank(), and u().
Referenced by main().
void test0GaussLobatto | ( | World & | world | ) |
References e(), exact, expL_double(), N_double(), P, madness::print(), madness::World::rank(), and u().
Referenced by main().
void test1 | ( | World & | world | ) |
References exact, expL(), Fred::get(), N, P, madness::print(), madness::World::rank(), and u().
Referenced by madness::F12Potentials::F12Potentials(), and main().
void test2 | ( | World & | world | ) |
References applyexpLt(), applyN(), madness::WorldGopInterface::broadcast(), madness::copy(), energy_exact, madness::World::gop, madness::inner(), k, L, P, madness::print(), print_info(), psi(), psi0(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), tcrit, thresh, tstep, velocity, vnuc_cache, and x0.
Referenced by madness::F12Potentials::F12Potentials(), and main().
real_function_1d vnuc | ( | World & | world, |
double | t | ||
) |
References find_fuzzy(), vnuc(), and vnuc_cache.
Referenced by apply_V(), applyN(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), compute_energy(), madness::SCF::do_plots(), MiniDFT::doit(), madness::SCF::initial_guess(), initial_guess(), madness::SCF::initial_load_bal(), madness::SCF::loadbal(), main(), print_info(), madness::SCF::solve(), test_he_potential(), test_hf_be(), test_hf_he(), and vnuc().
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Referenced by MAKE_PROPAGATOR().
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Referenced by PsiExact::operator()(), and test2().
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Referenced by PsiExact::operator()(), and Vnuclear::operator()().
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Referenced by G().
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Referenced by MAKE_PROPAGATOR(), and test2().
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Referenced by MAKE_PROPAGATOR(), and test2().
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Referenced by test2().
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Referenced by atom_position(), PsiExact::operator()(), and test2().
std::vector< std::pair<double, real_function_1d> > vnuc_cache |
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Referenced by atom_position(), and test2().