madness::ElectronicStructureParams Struct Reference

#include <electronicstructureparams.h>

Collaboration diagram for madness::ElectronicStructureParams:

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

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

Constructor & Destructor Documentation

ElectronicStructureParams()

madness::ElectronicStructureParams::ElectronicStructureParams ( )

inline

References basis, canon, centered, e(), fractional, functional, ispotential, koffset0, koffset1, koffset2, kpoints, L, lo, maxits, maxocc, maxrotn, maxsub, maxthresh, maxwaveorder, nbands, ncharge, nelec, nempty, ngridk0, ngridk1, ngridk2, nio, periodic, plotorbs, print_matrices, rcriterion, restart, sd, smear, solver, spinpol, swidth, thresh, and waveorder.

Member Function Documentation

read_file()

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

inline

References basis, canon, centered, madness::f, madness::filename, fractional, functional, ispotential, koffset0, koffset1, koffset2, kpoints, L, lo, MADNESS_EXCEPTION, maxits, maxrotn, maxsub, maxthresh, maxwaveorder, nelec, nempty, ngridk0, ngridk1, ngridk2, nio, periodic, plotorbs, madness::position_stream(), print_matrices, rcriterion, restart, sd, solver, spinpol, swidth, thresh, and waveorder.

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

serialize()

template<typename Archive >

void madness::ElectronicStructureParams::serialize ( Archive &  ar )

inline

References basis, canon, centered, fractional, functional, ispotential, koffset0, koffset1, koffset2, kpoints, L, lo, maxits, maxocc, maxrotn, maxsub, maxthresh, maxwaveorder, nbands, ncharge, nelec, nempty, ngridk0, ngridk1, ngridk2, nio, periodic, plotorbs, print_matrices, rcriterion, restart, sd, smear, solver, spinpol, swidth, thresh, and waveorder.

set_molecular_info()

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

inline

References lo, and MolecularEntity::smallest_length_scale().

Member Data Documentation

basis

std::string madness::ElectronicStructureParams::basis

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

canon

bool madness::ElectronicStructureParams::canon

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

centered

bool madness::ElectronicStructureParams::centered

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

fractional

bool madness::ElectronicStructureParams::fractional

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

functional

int madness::ElectronicStructureParams::functional

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

ispotential

bool madness::ElectronicStructureParams::ispotential

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

koffset0

double madness::ElectronicStructureParams::koffset0

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

koffset1

double madness::ElectronicStructureParams::koffset1

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

koffset2

double madness::ElectronicStructureParams::koffset2

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

kpoints

bool madness::ElectronicStructureParams::kpoints

Referenced by ElectronicStructureParams(), read_file(), and serialize().

L

double madness::ElectronicStructureParams::L

Referenced by ElectronicStructureParams(), 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(), serialize(), and madness::Solver< T, NDIM >::test_periodicity().

lo

double madness::ElectronicStructureParams::lo

Referenced by ElectronicStructureParams(), madness::Solver< T, NDIM >::Solver(), 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(), serialize(), and set_molecular_info().

maxits

int madness::ElectronicStructureParams::maxits

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

maxocc

double madness::ElectronicStructureParams::maxocc

Referenced by ElectronicStructureParams(), and serialize().

maxrotn

double madness::ElectronicStructureParams::maxrotn

Referenced by ElectronicStructureParams(), read_file(), and serialize().

maxsub

unsigned int madness::ElectronicStructureParams::maxsub

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

maxthresh

double madness::ElectronicStructureParams::maxthresh

Referenced by ElectronicStructureParams(), read_file(), and serialize().

maxwaveorder

int madness::ElectronicStructureParams::maxwaveorder

Referenced by ElectronicStructureParams(), read_file(), and serialize().

nbands

int madness::ElectronicStructureParams::nbands

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

ncharge

double madness::ElectronicStructureParams::ncharge

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

nelec

int madness::ElectronicStructureParams::nelec

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

nempty

int madness::ElectronicStructureParams::nempty

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

ngridk0

int madness::ElectronicStructureParams::ngridk0

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

ngridk1

int madness::ElectronicStructureParams::ngridk1

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

ngridk2

int madness::ElectronicStructureParams::ngridk2

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

nio

int madness::ElectronicStructureParams::nio

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

periodic

bool madness::ElectronicStructureParams::periodic

Referenced by madness::DFT< T, NDIM >::DFT(), madness::EigSolver< T, NDIM >::EigSolver(), ElectronicStructureParams(), madness::Solver< T, NDIM >::Solver(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), 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 >::print_fock_matrix_eigs(), read_file(), serialize(), test_hf_be(), and test_hf_he().

plotorbs

bool madness::ElectronicStructureParams::plotorbs

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

print_matrices

bool madness::ElectronicStructureParams::print_matrices

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

rcriterion

double madness::ElectronicStructureParams::rcriterion

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

restart

int madness::ElectronicStructureParams::restart

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

sd

double madness::ElectronicStructureParams::sd

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

smear

double madness::ElectronicStructureParams::smear

Referenced by ElectronicStructureParams(), and serialize().

solver

int madness::ElectronicStructureParams::solver

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

spinpol

bool madness::ElectronicStructureParams::spinpol

Referenced by ElectronicStructureParams(), 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(), read_file(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), serialize(), madness::Solver< T, NDIM >::solve(), madness::Solver< T, NDIM >::update_orbitals(), madness::SubspaceK< T, NDIM >::update_subspace(), and madness::Subspace< T, NDIM >::update_subspace().

swidth

double madness::ElectronicStructureParams::swidth

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

thresh

double madness::ElectronicStructureParams::thresh

Referenced by madness::DFT< T, NDIM >::DFT(), ElectronicStructureParams(), madness::Solver< T, NDIM >::Solver(), madness::Solver< T, NDIM >::apply_potential(), 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(), read_file(), madness::Solver< T, NDIM >::reproject(), serialize(), and madness::Solver< T, NDIM >::solve().

waveorder

int madness::ElectronicStructureParams::waveorder

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

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

• electronicstructureparams.h