MADNESS  version 0.9
Public Member Functions | Public Attributes | List of all members
madness::ElectronicStructureParams Struct Reference

#include <electronicstructureparams.h>

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Public Member Functions

template<typename Archive >
void serialize (Archive &ar)
 
 ElectronicStructureParams ()
 
void read_file (const std::string &filename)
 
void set_molecular_info (const MolecularEntity &mentity, const AtomicBasisSet &aobasis)
 

Public Attributes

double L
 
int nelec
 
int functional
 
double lo
 
bool spinpol
 
bool periodic
 
int maxits
 
bool ispotential
 
double thresh
 
int waveorder
 
double maxthresh
 
int maxwaveorder
 
int nempty
 
double smear
 
int nbands
 
int ngridk0
 
int ngridk1
 
int ngridk2
 
double maxocc
 
bool kpoints
 
bool fractional
 
unsigned int maxsub
 
double maxrotn
 
bool canon
 
int solver
 
double koffset0
 
double koffset1
 
double koffset2
 
std::string basis
 
int nio
 
int restart
 
double ncharge
 
double swidth
 
bool print_matrices
 
bool plotorbs
 
double rcriterion
 
bool centered
 
double sd
 

Constructor & Destructor Documentation

madness::ElectronicStructureParams::ElectronicStructureParams ( )
inline

References nempty.

Member Function Documentation

void madness::ElectronicStructureParams::read_file ( const std::string &  filename)
inline

References basis, madness::f, functional, koffset0, koffset1, koffset2, L, lo, MADNESS_EXCEPTION, maxits, maxrotn, maxsub, maxthresh, maxwaveorder, nelec, nempty, ngridk0, ngridk1, ngridk2, nio, madness::position_stream(), rcriterion, sd, solver, and swidth.

Referenced by madness::Solver< T, NDIM >::init().

template<typename Archive >
void madness::ElectronicStructureParams::serialize ( Archive &  ar)
inline

References sd.

void madness::ElectronicStructureParams::set_molecular_info ( const MolecularEntity &  mentity,
const AtomicBasisSet &  aobasis 
)
inline

References MolecularEntity::smallest_length_scale().

Member Data Documentation

std::string madness::ElectronicStructureParams::basis

Referenced by madness::Solver< T, NDIM >::init(), and read_file().

bool madness::ElectronicStructureParams::canon

Referenced by madness::Solver< T, NDIM >::do_rhs().

bool madness::ElectronicStructureParams::centered

Referenced by madness::Solver< T, NDIM >::init().

bool madness::ElectronicStructureParams::fractional

Referenced by madness::Solver< T, NDIM >::init().

int madness::ElectronicStructureParams::functional

Referenced by madness::Solver< T, NDIM >::apply_potential(), and read_file().

bool madness::ElectronicStructureParams::ispotential

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::DFT< T, NDIM >::DFT(), madness::Solver< T, NDIM >::make_nuclear_potential(), and madness::Solver< T, NDIM >::Solver().

double madness::ElectronicStructureParams::koffset0

Referenced by madness::Solver< T, NDIM >::init(), and read_file().

double madness::ElectronicStructureParams::koffset1

Referenced by madness::Solver< T, NDIM >::init(), and read_file().

double madness::ElectronicStructureParams::koffset2

Referenced by madness::Solver< T, NDIM >::init(), and read_file().

bool madness::ElectronicStructureParams::kpoints
double madness::ElectronicStructureParams::L

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::project_ao_basis(), read_file(), and madness::Solver< T, NDIM >::test_periodicity().

double madness::ElectronicStructureParams::lo

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_bsh_operators(), madness::Solver< T, NDIM >::make_nuclear_potential(), read_file(), and madness::Solver< T, NDIM >::Solver().

int madness::ElectronicStructureParams::maxits

Referenced by read_file(), and madness::Solver< T, NDIM >::solve().

double madness::ElectronicStructureParams::maxocc
double madness::ElectronicStructureParams::maxrotn

Referenced by read_file().

unsigned int madness::ElectronicStructureParams::maxsub

Referenced by read_file(), madness::Solver< T, NDIM >::update_orbitals(), madness::SubspaceK< T, NDIM >::update_subspace(), and madness::Subspace< T, NDIM >::update_subspace().

double madness::ElectronicStructureParams::maxthresh

Referenced by read_file().

int madness::ElectronicStructureParams::maxwaveorder

Referenced by read_file().

int madness::ElectronicStructureParams::nbands

Referenced by madness::Solver< T, NDIM >::init(), and madness::Solver< T, NDIM >::initial_guess().

double madness::ElectronicStructureParams::ncharge

Referenced by madness::Solver< T, NDIM >::fix_occupations(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), and madness::Solver< T, NDIM >::set_occs2().

int madness::ElectronicStructureParams::nelec

Referenced by madness::Solver< T, NDIM >::init(), and read_file().

int madness::ElectronicStructureParams::nempty

Referenced by ElectronicStructureParams(), madness::Solver< T, NDIM >::init(), and read_file().

int madness::ElectronicStructureParams::ngridk0

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::init(), and read_file().

int madness::ElectronicStructureParams::ngridk1

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::init(), and read_file().

int madness::ElectronicStructureParams::ngridk2

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::init(), and read_file().

int madness::ElectronicStructureParams::nio

Referenced by read_file(), and madness::Solver< T, NDIM >::save_orbitals().

bool madness::ElectronicStructureParams::periodic

Referenced by madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::DFT< T, NDIM >::DFT(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::EigSolver< T, NDIM >::EigSolver(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), and madness::Solver< T, NDIM >::Solver().

bool madness::ElectronicStructureParams::plotorbs

Referenced by madness::Solver< T, NDIM >::solve().

bool madness::ElectronicStructureParams::print_matrices

Referenced by madness::Solver< T, NDIM >::do_rhs(), and madness::Solver< T, NDIM >::do_rhs_simple().

double madness::ElectronicStructureParams::rcriterion

Referenced by read_file(), and madness::Solver< T, NDIM >::solve().

int madness::ElectronicStructureParams::restart

Referenced by madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), and madness::Solver< T, NDIM >::Solver().

double madness::ElectronicStructureParams::sd

Referenced by read_file(), serialize(), and madness::Solver< T, NDIM >::step_restriction().

double madness::ElectronicStructureParams::smear
int madness::ElectronicStructureParams::solver

Referenced by madness::Solver< T, NDIM >::do_rhs_simple(), read_file(), and madness::Solver< T, NDIM >::update_orbitals().

bool madness::ElectronicStructureParams::spinpol

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::Solver< T, NDIM >::solve(), madness::Solver< T, NDIM >::update_orbitals(), madness::SubspaceK< T, NDIM >::update_subspace(), and madness::Subspace< T, NDIM >::update_subspace().

double madness::ElectronicStructureParams::swidth

Referenced by madness::Solver< T, NDIM >::fix_occupations(), and read_file().

double madness::ElectronicStructureParams::thresh

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::DFT< T, NDIM >::DFT(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential_impl(), madness::Solver< T, NDIM >::orthonormalize(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::solve(), and madness::Solver< T, NDIM >::Solver().

int madness::ElectronicStructureParams::waveorder

Referenced by madness::Solver< T, NDIM >::init(), and madness::Solver< T, NDIM >::reproject().

The documentation for this struct was generated from the following file:
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