MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
madness::ElectronicStructureParams Struct Reference

#include <electronicstructureparams.h>

Collaboration diagram for madness::ElectronicStructureParams:
Collaboration graph
[legend]

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

Member Function Documentation

◆ read_file()

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

◆ serialize()

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

◆ set_molecular_info()

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

Member Data Documentation

◆ basis

std::string madness::ElectronicStructureParams::basis

◆ canon

bool madness::ElectronicStructureParams::canon

◆ centered

bool madness::ElectronicStructureParams::centered

◆ fractional

bool madness::ElectronicStructureParams::fractional

◆ functional

int madness::ElectronicStructureParams::functional

◆ ispotential

bool madness::ElectronicStructureParams::ispotential

◆ koffset0

double madness::ElectronicStructureParams::koffset0

◆ koffset1

double madness::ElectronicStructureParams::koffset1

◆ koffset2

double madness::ElectronicStructureParams::koffset2

◆ kpoints

bool madness::ElectronicStructureParams::kpoints

◆ L

double madness::ElectronicStructureParams::L

◆ lo

double madness::ElectronicStructureParams::lo

◆ maxits

int madness::ElectronicStructureParams::maxits

◆ maxocc

double madness::ElectronicStructureParams::maxocc

◆ maxrotn

double madness::ElectronicStructureParams::maxrotn

◆ maxsub

unsigned int madness::ElectronicStructureParams::maxsub

◆ maxthresh

double madness::ElectronicStructureParams::maxthresh

◆ maxwaveorder

int madness::ElectronicStructureParams::maxwaveorder

◆ nbands

int madness::ElectronicStructureParams::nbands

◆ ncharge

double madness::ElectronicStructureParams::ncharge

◆ nelec

int madness::ElectronicStructureParams::nelec

◆ nempty

int madness::ElectronicStructureParams::nempty

◆ ngridk0

int madness::ElectronicStructureParams::ngridk0

◆ ngridk1

int madness::ElectronicStructureParams::ngridk1

◆ ngridk2

int madness::ElectronicStructureParams::ngridk2

◆ nio

int madness::ElectronicStructureParams::nio

◆ periodic

bool madness::ElectronicStructureParams::periodic

◆ plotorbs

bool madness::ElectronicStructureParams::plotorbs

◆ print_matrices

bool madness::ElectronicStructureParams::print_matrices

◆ rcriterion

double madness::ElectronicStructureParams::rcriterion

◆ restart

int madness::ElectronicStructureParams::restart

◆ sd

double madness::ElectronicStructureParams::sd

◆ smear

double madness::ElectronicStructureParams::smear

◆ solver

int madness::ElectronicStructureParams::solver

◆ spinpol

bool madness::ElectronicStructureParams::spinpol

◆ swidth

double madness::ElectronicStructureParams::swidth

◆ thresh

double madness::ElectronicStructureParams::thresh

◆ waveorder

int madness::ElectronicStructureParams::waveorder

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