MADNESS 0.10.1
|
fitting parameters of Model Core Potential More...
#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <madness/chem/corepotential.h>
#include <iostream>
#include <iomanip>
#include <set>
#include <cstdio>
Classes | |
struct | Calculation |
struct | CalculationParameters |
struct | CoreFittingTarget |
class | CoreOrbitalFunctor |
class | CorePotentialFunctor |
class | GaussianFunctor |
class | MySteepestDescent |
class | NcOverR |
class | PotentialBasisFunctor |
class | RadiusFunctor |
class | RadiusSquareFunctor |
Typedefs | |
typedef Vector< double, 3 > | coordT |
typedef FunctionFactory< double, 3 > | factoryT |
typedef Function< double, 3 > | functionT |
typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > > | functorT |
typedef SeparatedConvolution< double, 3 > | operatorT |
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > > | pmapT |
typedef std::shared_ptr< operatorT> | poperatorT |
typedef Tensor< double > | tensorT |
typedef vector< functionT > | vecfuncT |
Functions | |
void | END_TIMER (World &world, const char *msg) |
int | main (int argc, char **argv) |
double | mask1 (double x) |
double | mask3 (const coordT &ruser) |
void | print (const tensorT &t) |
tensorT | Q3 (const tensorT &s) |
Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. | |
static double | radius_function (double rsq) |
void | START_TIMER (World &world) |
static vector< double > | tensor2vec (const tensorT &t) |
static tensorT | vec2tensor (const vector< double > &v) |
Variables | |
static double | sss |
static double | ttt |
fitting parameters of Model Core Potential
typedef FunctionFactory<double,3> factoryT |
typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT |
typedef SeparatedConvolution<double,3> operatorT |
typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT |
typedef std::shared_ptr<operatorT> poperatorT |
void END_TIMER | ( | World & | world, |
const char * | msg | ||
) |
References madness::cpu_time(), madness::World::rank(), sss, ttt, and madness::wall_time().
int main | ( | int | argc, |
char ** | argv | ||
) |
References madness::CorePotential::alpha, Calculation::amo, Calculation::atn, b, Calculation::bmo, Calculation::calc_optimal_coeffs(), SafeMPI::COMM_WORLD, Calculation::compute_residuals(), Calculation::corepot, e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::CorePotentialManager::get_potential(), madness::World::gop, madness::initialize(), Calculation::nbeta, MySteepestDescent::optimize(), Calculation::param, print(), madness::print_stats(), madness::r2(), Calculation::spin_restricted, madness::startup(), tensor2vec(), Calculation::vamo, Calculation::vbmo, and vec2tensor().
|
inline |
Referenced by mask3().
double mask3 | ( | const coordT & | ruser | ) |
References lo, mask1(), and madness::user_to_sim().
Referenced by Calculation::set_protocol().
void print | ( | const tensorT & | t | ) |
References madness::BaseTensor::dim().
Referenced by madness::AdhocNuclearCorrelationFactor::AdhocNuclearCorrelationFactor(), Calculation::Calculation(), madness::PseudoNuclearCorrelationFactor::PseudoNuclearCorrelationFactor(), Calculation::calc_optimal_coeffs(), Calculation::compute_residuals(), doplotptk(), CoreFittingTarget::gradient(), Calculation::load_mos(), main(), main(), Calculation::make_reference(), opt(), opt(), MySteepestDescent::optimize(), CalculationParameters::print_info(), Calculation::print_info(), Calculation::project_potential_basis(), Calculation::set_protocol(), TEST_CASE(), TEST_CASE(), Subspace::update_subspace(), Subspace::update_subspace(), and CoreFittingTarget::value().
Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.
References madness::inner(), and Q().
Referenced by Calculation::load_mos().
|
inlinestatic |
Referenced by RadiusFunctor::operator()().
void START_TIMER | ( | World & | world | ) |
References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, sss, ttt, and madness::wall_time().
|
static |
References madness::BaseTensor::size(), and v.
Referenced by Calculation::calc_optimal_coeffs(), CoreFittingTarget::gradient(), main(), Calculation::update(), and CoreFittingTarget::value().
|
static |
References v.
Referenced by main(), and Calculation::update().
|
static |
Referenced by END_TIMER(), and START_TIMER().
|
static |
Referenced by END_TIMER(), and START_TIMER().