MADNESS
0.10.1
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#include <type_traits>
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/nonlinsol.h>
#include <madness/mra/lbdeux.h>
#include <madness/mra/qmprop.h>
#include <madness/misc/misc.h>
#include <madness/misc/ran.h>
#include <madness/tensor/systolic.h>
#include <madness/tensor/solvers.h>
#include <madness/tensor/elem.h>
#include <madness/chem/xcfunctional.h>
#include <madness/mra/legendre.h>
Typedefs | |
typedef Function< std::complex< double >, 3 > | complex_functionT |
typedef Convolution1D< double_complex > | complex_operatorT |
typedef Vector< double, 3 > | coordT |
typedef std::vector< complex_functionT > | cvecfuncT |
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::pair< vecfuncT, vecfuncT > | pairvecfuncT |
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > > | pmapT |
typedef std::shared_ptr< operatorT> | poperatorT |
typedef std::vector< pairvecfuncT > | subspaceT |
typedef Tensor< double > | tensorT |
typedef std::vector< functionT > | vecfuncT |
Functions | |
static double | guess (const coord_3d &r) |
double | iterate_excite (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, functionT &dpsi, double &eps, functionT &ri) |
double | iterate_ground (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, double &eps) |
int | main (int argc, char **argv) |
double | make_dft_energy (World &world, const vecfuncT &vf, int ispin) |
functionT | make_dft_kernel (World &world, const vecfuncT &vf, int ispin, int what) |
functionT | make_dft_potential (World &world, const vecfuncT &vf, int ispin, int what) |
double | rifunction (const coord_3d &r) |
static double | V (const coord_3d &r) |
Variables | |
std::vector< std::shared_ptr< real_derivative_3d > > | gradop |
static const long | k = 8 |
static const double | L = 50.0 |
static const int | maxiter =10 |
static const int | maxiterp =10 |
static const double | thresh = 1e-5 |
XCfunctional | xc |
typedef Function<std::complex<double>,3> complex_functionT |
typedef Convolution1D<double_complex> complex_operatorT |
typedef std::vector<complex_functionT> cvecfuncT |
typedef FunctionFactory<double,3> factoryT |
typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT |
typedef SeparatedConvolution<double,3> operatorT |
typedef std::pair<vecfuncT,vecfuncT> pairvecfuncT |
typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT |
typedef std::shared_ptr<operatorT> poperatorT |
typedef std::vector<pairvecfuncT> subspaceT |
double iterate_excite | ( | World & | world, |
NonlinearSolver & | solver, | ||
functionT & | V, | ||
functionT & | psi, | ||
functionT & | dpsi, | ||
double & | eps, | ||
functionT & | ri | ||
) |
References madness::BSHOperator3D(), madness::CoulombOperator(), e(), madness::inner(), make_dft_kernel(), madness::Function< T, NDIM >::norm2(), op(), madness::constants::pi, psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), and V().
Referenced by main().
double iterate_ground | ( | World & | world, |
NonlinearSolver & | solver, | ||
functionT & | V, | ||
functionT & | psi, | ||
double & | eps | ||
) |
References madness::BSHOperator3D(), e(), madness::inner(), madness::detail::norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), and V().
Referenced by main().
int main | ( | int | argc, |
char ** | argv | ||
) |
References allocator(), axis, SafeMPI::COMM_WORLD, madness::CoulombOperator(), madness::CoulombOperatorPtr(), e(), e1(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, gradop, guess(), madness::XCfunctional::initialize(), madness::initialize(), madness::inner(), iterate_excite(), iterate_ground(), iterate_xy(), k, L, make_dft_energy(), make_dft_potential(), maxiter, maxiterp, omega, op(), madness::plot_line(), potential(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), rifunction(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::square(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), V(), and xc.
References madness::Function< T, NDIM >::trace(), and xc.
Referenced by main().
References xc.
Referenced by iterate_excite().
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References e().
Referenced by iterate_excite(), iterate_ground(), and main().
std::vector< std::shared_ptr<real_derivative_3d> > gradop |
Referenced by main().
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Referenced by main().
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static |
Referenced by main().
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static |
Referenced by main().
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Referenced by main().
XCfunctional xc |
Referenced by MiniDFT::MiniDFT(), madness::Solver< T, NDIM >::apply_hf_exchange3(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::apply_potential(), WSTFunctional::apply_xc(), madness::XCOperator< T, NDIM >::apply_xc_kernel(), madness::bgq_mtxmq_padded(), madness::Coulomb< double, 3 >::compute_density(), madness::XCOperator< T, NDIM >::compute_xc_energy(), MiniDFT::doit(), GroundStateCalculation::get_archive(), madness::TDHF::get_tda_potential(), GroundStateCalculation::get_xc(), main(), madness::TDHF::make_cis_matrix(), make_dft_energy(), WSTFunctional::make_dft_energy(), make_dft_kernel(), make_dft_potential(), WSTFunctional::make_dft_potential(), mtxmq(), madness::Nuclear< double, 3 >::operator()(), madness::ParametrizedExchange::operator()(), madness::XCOperator< T, NDIM >::prep_xc_args(), madness::XCOperator< T, NDIM >::prep_xc_args_response(), GroundStateCalculation::print_params(), GroundStateCalculation::read(), madness::InitParameters::read(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::MolecularOrbitals< T, NDIM >::save_restartdata(), madness::Nemo::solve_cphf(), test_slater_exchange(), and test_XCOperator().