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 variable *	var_list
struct variable *	J_K_params
struct variable *	lr_params
struct variable *	ed_params
struct variable *	mat_params
struct variable *	scf_params
struct variable *	XC_params
struct variable *	output_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 ( )

inline

References Basis, basissetRangeList, basissetRangeListGhost, GhostBasis, and NO_OF_BASIS_SET_RANGES.

◆ ~Ergo()

Ergo::~Ergo ( )

inline

References Basis, ergo_free(), GhostBasis, var_list, and variable_free().

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