#include <corepotential.h>
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| CorePotentialManager () |
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| CorePotentialManager (std::string filename, double eprec) |
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double | core_derivative (unsigned int atn, unsigned int core, int m, int axis, double xi, double rsq, double x, double y, double z) const |
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double | core_eval (unsigned int atn, unsigned int core, int m, double rsq, double x, double y, double z) const |
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AtomCore | get_atom_core (unsigned int atn) const |
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double | get_core_bc (unsigned int atn, unsigned int core) const |
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unsigned int | get_core_l (unsigned int atn, unsigned int core) const |
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CorePotential | get_potential (unsigned int atn) const |
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std::string | guess_file () const |
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bool | is_defined (const unsigned int atn) const |
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unsigned int | n_core_orb (const unsigned int atn) const |
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unsigned int | n_core_orb_base (const unsigned int atn) const |
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double | potential (unsigned int atn, double r) const |
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double | potential_derivative (unsigned int atn, double xi, double r) const |
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void | read_file (std::string filename, std::set< unsigned int > atomset, double eprec) |
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template<typename Archive > |
void | serialize (Archive &ar) |
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void | set_eprec (double value) |
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void | set_rcut (double value) |
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static const double | fc = 2.0 |
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◆ CorePotentialManager() [1/2]
madness::CorePotentialManager::CorePotentialManager |
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◆ CorePotentialManager() [2/2]
madness::CorePotentialManager::CorePotentialManager |
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std::string |
filename, |
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double |
eprec |
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inline |
◆ core_derivative()
double madness::CorePotentialManager::core_derivative |
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unsigned int |
atn, |
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unsigned int |
core, |
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int |
m, |
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int |
axis, |
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double |
xi, |
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double |
rsq, |
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double |
x, |
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double |
y, |
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double |
z |
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inline |
◆ core_eval()
double madness::CorePotentialManager::core_eval |
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unsigned int |
atn, |
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unsigned int |
core, |
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int |
m, |
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double |
rsq, |
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double |
x, |
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double |
y, |
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double |
z |
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◆ get_atom_core()
AtomCore madness::CorePotentialManager::get_atom_core |
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unsigned int |
atn | ) |
const |
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◆ get_core_bc()
double madness::CorePotentialManager::get_core_bc |
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unsigned int |
atn, |
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unsigned int |
core |
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◆ get_core_l()
unsigned int madness::CorePotentialManager::get_core_l |
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unsigned int |
atn, |
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unsigned int |
core |
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◆ get_potential()
CorePotential madness::CorePotentialManager::get_potential |
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unsigned int |
atn | ) |
const |
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◆ guess_file()
std::string madness::CorePotentialManager::guess_file |
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const |
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inline |
◆ is_defined()
bool madness::CorePotentialManager::is_defined |
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const unsigned int |
atn | ) |
const |
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inline |
References atom_core.
Referenced by Calculation::Calculation(), madness::Molecule::is_potential_defined(), madness::Molecule::is_potential_defined_atom(), madness::Molecule::molecular_core_potential(), madness::Molecule::n_core_orb(), madness::Molecule::n_core_orb_all(), madness::Molecule::nuclear_dipole(), madness::Molecule::nuclear_repulsion_derivative(), madness::Molecule::nuclear_repulsion_energy(), madness::Molecule::nuclear_repulsion_second_derivative(), and madness::Molecule::read_core_file().
◆ n_core_orb()
unsigned int madness::CorePotentialManager::n_core_orb |
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const unsigned int |
atn | ) |
const |
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◆ n_core_orb_base()
unsigned int madness::CorePotentialManager::n_core_orb_base |
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const unsigned int |
atn | ) |
const |
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inline |
◆ potential()
double madness::CorePotentialManager::potential |
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unsigned int |
atn, |
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double |
r |
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inline |
◆ potential_derivative()
double madness::CorePotentialManager::potential_derivative |
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unsigned int |
atn, |
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double |
xi, |
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double |
r |
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inline |
◆ read_file()
void madness::CorePotentialManager::read_file |
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std::string |
filename, |
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std::set< unsigned int > |
atomset, |
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double |
eprec |
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References atom_core, core_type, madness::dir, eprec, madness::filename, guess_filename, MADNESS_EXCEPTION, madness::AtomCore::n_orbital(), madness::print(), madness::read_atom(), and madness::symbol_to_atomic_number().
Referenced by Calculation::Calculation(), CorePotentialManager(), and madness::Molecule::read_core_file().
◆ serialize()
template<typename Archive >
void madness::CorePotentialManager::serialize |
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Archive & |
ar | ) |
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◆ set_eprec()
void madness::CorePotentialManager::set_eprec |
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double |
value | ) |
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◆ set_rcut()
void madness::CorePotentialManager::set_rcut |
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double |
value | ) |
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◆ atom_core
std::map<unsigned int,AtomCore> madness::CorePotentialManager::atom_core |
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core potential data mapped atn to potential
Referenced by get_atom_core(), get_potential(), is_defined(), n_core_orb(), n_core_orb_base(), potential(), potential_derivative(), read_file(), serialize(), set_eprec(), and set_rcut().
◆ core_type
std::string madness::CorePotentialManager::core_type |
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private |
◆ fc
const double madness::CorePotentialManager::fc = 2.0 |
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staticprivate |
◆ guess_filename
std::string madness::CorePotentialManager::guess_filename |
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private |
The documentation for this class was generated from the following files: