ergo
Ergo Class Reference

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

Public Member Functions

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

Public Attributes

struct variablevar_list
 
struct variableJ_K_params
 
struct variablelr_params
 
struct variableed_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. More...
 
enum MolType readingMoleculeClass
 tells which inline molecule we are reading now: main or ghost. More...
 
JK::Params jkOptions
 
SCF::Options scfOptions
 
SCF::MatOptions matOptions
 
ED::Params edOptions
 
char * Basis
 name of the current basis set. More...
 
char * GhostBasis
 name of the ghost basis set. More...
 
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::Ergo ( )
inline

◆ ~Ergo()

Ergo::~Ergo ( )
inline

Member Function Documentation

◆ registerInputVariables()

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, do_acc_scan_J(), do_acc_scan_K(), do_acc_scan_Vxc(), ed_params, SCF::Options::electric_field, enable_memory_usage_output(), ergo, J_K_params, jkOptions, KL, KW, KWED, 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

◆ Basis

char* Ergo::Basis

name of the current basis set.

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

◆ basissetRangeList

BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES]

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

◆ basissetRangeListGhost

BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES]

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

◆ ed_params

struct variable* Ergo::ed_params

Referenced by registerInputVariables().

◆ edOptions

ED::Params Ergo::edOptions

Referenced by es_run().

◆ extraChargesMolecule

Molecule Ergo::extraChargesMolecule

Referenced by es_run(), and main().

◆ GhostBasis

char* Ergo::GhostBasis

name of the ghost basis set.

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

◆ ghostMolecule

◆ J_K_params

struct variable* Ergo::J_K_params

Referenced by registerInputVariables().

◆ jkOptions

◆ lr_params

struct variable* Ergo::lr_params

Referenced by registerInputVariables().

◆ mat_params

struct variable* Ergo::mat_params

Referenced by registerInputVariables().

◆ matOptions

SCF::MatOptions Ergo::matOptions

Referenced by es_run().

◆ molecule

◆ moleculeUnit

ergo_real Ergo::moleculeUnit

the distance unit for inline molecule input.

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

◆ NO_OF_BASIS_SET_RANGES

const int Ergo::NO_OF_BASIS_SET_RANGES = 3
static

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

◆ output_params

struct variable* Ergo::output_params

◆ readingMoleculeClass

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().

◆ scf_params

struct variable* Ergo::scf_params

Referenced by registerInputVariables().

◆ scfOptions

SCF::Options Ergo::scfOptions

Referenced by es_run(), and registerInputVariables().

◆ var_list

struct variable* Ergo::var_list

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

◆ XC_params

struct variable* Ergo::XC_params

Referenced by registerInputVariables().


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