#include <ground_parameters.h>
◆ GroundStateCalculation() [1/3]
GroundStateCalculation::GroundStateCalculation |
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World & |
world | ) |
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inlineexplicit |
◆ GroundStateCalculation() [2/3]
GroundStateCalculation::GroundStateCalculation |
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World & |
world, |
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const std::string & |
input_file |
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) |
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inlineexplicit |
◆ GroundStateCalculation() [3/3]
◆ get_archive()
std::string GroundStateCalculation::get_archive |
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const |
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inline |
◆ get_energies()
Tensor< double > GroundStateCalculation::get_energies |
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const |
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inline |
◆ get_k()
int GroundStateCalculation::get_k |
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const |
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inline |
◆ get_L()
double GroundStateCalculation::get_L |
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const |
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inline |
◆ get_localize_method()
std::string GroundStateCalculation::get_localize_method |
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const |
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inline |
◆ get_occ()
◆ get_xc()
std::string GroundStateCalculation::get_xc |
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const |
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inline |
◆ is_spinrestricted()
bool GroundStateCalculation::is_spinrestricted |
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const |
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inline |
◆ molecule()
Molecule GroundStateCalculation::molecule |
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const |
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inline |
◆ n_orbitals()
unsigned int GroundStateCalculation::n_orbitals |
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const |
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inline |
◆ orbitals()
◆ print_params()
void GroundStateCalculation::print_params |
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const |
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inline |
◆ read()
void GroundStateCalculation::read |
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World & |
world | ) |
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inline |
References converged_for_thresh, energies, madness::WorldGopInterface::fence(), g_orbitals, madness::World::gop, inFile, k, L, localize_method, molecule_in, madness::nonlinear_vector_solver(), num_orbitals, occ, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_k(), spinrestricted, madness::truncate(), and xc.
Referenced by GroundStateCalculation(), and GroundStateCalculation().
◆ converged_for_thresh
double GroundStateCalculation::converged_for_thresh {} |
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private |
Convergence threshold used in ground state calculation.
Referenced by read().
◆ energies
◆ g_orbitals
◆ inFile
std::string GroundStateCalculation::inFile {"../moldft.restartdata"} |
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private |
int GroundStateCalculation::k {} |
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private |
double GroundStateCalculation::L {} |
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private |
◆ localize_method
std::string GroundStateCalculation::localize_method {} |
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private |
◆ molecule_in
Molecule GroundStateCalculation::molecule_in {} |
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private |
The molecule used in ground state calculation.
Referenced by molecule(), and read().
◆ num_orbitals
◆ occ
◆ spinrestricted
bool GroundStateCalculation::spinrestricted {true} |
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private |
◆ xc
std::string GroundStateCalculation::xc {} |
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private |
The documentation for this class was generated from the following file: