Ergo Class Reference

An object representing the state of the input processor. More...

List of all members.

Public Member Functions

void registerInputVariables ()
 initializes the input module by registering all the recognized variables, their types and default values.
 Ergo ()
 ~Ergo ()

Public Attributes

variablevar_list
variableJ_K_params
variablelr_params
variablemat_params
variablescf_params
variableXC_params
variableoutput_params
Molecule molecule
Molecule ghostMolecule
Molecule extraChargesMolecule
ergo_real moleculeUnit
 the distance unit for inline molecule input.
enum MolType readingMoleculeClass
 tells which inline molecule we are reading now: main or ghost.
JK::Params jkOptions
SCF::Options scfOptions
SCF::MatOptions matOptions
char * Basis
 name of the current basis set.
char * GhostBasis
 name of the ghost basis set.
BasissetNameRange basissetRangeList [NO_OF_BASIS_SET_RANGES]
BasissetNameRange basissetRangeListGhost [NO_OF_BASIS_SET_RANGES]

Static Public Attributes

static const int NO_OF_BASIS_SET_RANGES = 3


Detailed Description

An object representing the state of the input processor.

A way to initialize state and to cleanly shut it down and release memory is provided.


Constructor & Destructor Documentation

Ergo::Ergo (  )  [inline]

Ergo::~Ergo (  )  [inline]


Member Function Documentation

void Ergo::registerInputVariables (  ) 

initializes the input module by registering all the recognized variables, their types and default values.

If configuration objects exist for some part of calculations, we make effort to take the default values they provide.


Member Data Documentation

char* Ergo::Basis

name of the current basis set.

BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES]

BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES]

Molecule Ergo::extraChargesMolecule

char* Ergo::GhostBasis

name of the ghost basis set.

Molecule Ergo::ghostMolecule

struct variable* Ergo::J_K_params

JK::Params Ergo::jkOptions

struct variable* Ergo::lr_params

struct variable* Ergo::mat_params

SCF::MatOptions Ergo::matOptions

Molecule Ergo::molecule

ergo_real Ergo::moleculeUnit

the distance unit for inline molecule input.

const int Ergo::NO_OF_BASIS_SET_RANGES = 3 [static]

struct variable* Ergo::output_params

enum MolType Ergo::readingMoleculeClass

tells which inline molecule we are reading now: main or ghost.

struct variable* Ergo::scf_params

SCF::Options Ergo::scfOptions

struct variable* Ergo::var_list

struct variable* Ergo::XC_params


The documentation for this class was generated from the following file:
Generated on Wed Nov 21 09:32:41 2012 for ergo by  doxygen 1.4.7