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.
 
 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.
 
enum MolType readingMoleculeClass
 tells which inline molecule we are reading now: main or ghost.
 
JK::Params jkOptions
 
SCF::Options scfOptions
 
SCF::MatOptions matOptions
 
ED::Params edOptions
 
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()

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(), enable_memory_usage_output(), ergo, jkOptions, KL, KW, KWED, KWJK, KWMAT, KWSCF, scfOptions, VAR_FLOAT, VAR_INT, VAR_LIST, and VAR_STRING.

Member Data Documentation

◆ Basis

char* Ergo::Basis

name of the current basis set.

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

◆ basissetRangeList

BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES]

Referenced by Ergo().

◆ basissetRangeListGhost

BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES]

Referenced by Ergo().

◆ ed_params

struct variable* Ergo::ed_params

◆ edOptions

ED::Params Ergo::edOptions

◆ extraChargesMolecule

Molecule Ergo::extraChargesMolecule

◆ GhostBasis

char* Ergo::GhostBasis

name of the ghost basis set.

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

◆ ghostMolecule

Molecule Ergo::ghostMolecule

◆ J_K_params

struct variable* Ergo::J_K_params

◆ jkOptions

JK::Params Ergo::jkOptions

Referenced by registerInputVariables().

◆ lr_params

struct variable* Ergo::lr_params

◆ mat_params

struct variable* Ergo::mat_params

◆ matOptions

SCF::MatOptions Ergo::matOptions

◆ molecule

Molecule Ergo::molecule

◆ moleculeUnit

ergo_real Ergo::moleculeUnit

the distance unit for inline molecule input.

◆ 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.

◆ scf_params

struct variable* Ergo::scf_params

◆ scfOptions

SCF::Options Ergo::scfOptions

Referenced by registerInputVariables().

◆ var_list

struct variable* Ergo::var_list

Referenced by ~Ergo().

◆ XC_params

struct variable* Ergo::XC_params

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