ergo
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

struct variablevar_list
struct variableJ_K_params
struct variablelr_params
struct variablemat_params
struct variablescf_params
struct variableXC_params
struct 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.

References charge, SCF::Options::electric_field, enable_memory_usage_output(), J_K_params, jkOptions, KL, KW, KWJK, KWMAT, KWSCF, lr_params, mat_params, scf_params, scfOptions, JK::Params::threshold_J, JK::Params::threshold_K, VAR_FLOAT, VAR_INT, VAR_LIST, VAR_STRING, and XC_params.

Referenced by main().


Member Data Documentation

char* Ergo::Basis

name of the current basis set.

Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().

BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES]

Referenced by Ergo(), es_assign_range(), and es_run().

BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES]

Referenced by Ergo(), es_assign_range(), and es_run().

Molecule Ergo::extraChargesMolecule

Referenced by es_run(), and main().

char* Ergo::GhostBasis

name of the ghost basis set.

Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().

struct variable* Ergo::J_K_params

Referenced by registerInputVariables().

struct variable* Ergo::lr_params

Referenced by registerInputVariables().

struct variable* Ergo::mat_params

Referenced by registerInputVariables().

SCF::MatOptions Ergo::matOptions

Referenced by es_run().

ergo_real Ergo::moleculeUnit

the distance unit for inline molecule input.

Referenced by es_add_atom(), es_mol_begin(), and es_mol_unit_angstrom().

const int Ergo::NO_OF_BASIS_SET_RANGES = 3
static

Referenced by Ergo(), es_assign_range(), and es_run().

struct variable* Ergo::output_params
enum MolType Ergo::readingMoleculeClass

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

Referenced by es_add_atom(), es_mol_begin(), and es_mol_commit().

struct variable* Ergo::scf_params

Referenced by registerInputVariables().

SCF::Options Ergo::scfOptions

Referenced by es_run(), and registerInputVariables().

struct variable* Ergo::var_list

Referenced by es_find_var(), es_print_help(), and ~Ergo().

struct variable* Ergo::XC_params

Referenced by registerInputVariables().


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