Public Member Functions | |
void | registerInputVariables () |
initializes the input module by registering all the recognized variables, their types and default values. | |
Ergo () | |
~Ergo () | |
Public Attributes | |
variable * | var_list |
variable * | J_K_params |
variable * | lr_params |
variable * | mat_params |
variable * | scf_params |
variable * | XC_params |
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 |
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 |
A way to initialize state and to cleanly shut it down and release memory is provided.
Ergo::Ergo | ( | ) | [inline] |
Ergo::~Ergo | ( | ) | [inline] |
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.
char* Ergo::Basis |
name of the current basis set.
char* Ergo::GhostBasis |
name of the ghost basis set.
struct variable* Ergo::J_K_params |
struct variable* Ergo::lr_params |
struct variable* Ergo::mat_params |
the distance unit for inline molecule input.
const int Ergo::NO_OF_BASIS_SET_RANGES = 3 [static] |
struct variable* Ergo::output_params |
tells which inline molecule we are reading now: main or ghost.
struct variable* Ergo::scf_params |
struct variable* Ergo::var_list |
struct variable* Ergo::XC_params |