ergo
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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 * | 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 |
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 |
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.
Ergo::Ergo | ( | ) | [inline] |
References basissetRangeList, NO_OF_BASIS_SET_RANGES, and basissetRangeListGhost.
Ergo::~Ergo | ( | ) | [inline] |
References Basis, ergo_free(), GhostBasis, variable_free(), and var_list.
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 KWJK, VAR_INT, KW, KL, VAR_FLOAT, jkOptions, JK::Params::threshold_J, JK::Params::threshold_K, VAR_STRING, KWMAT, KWSCF, scf_params, scfOptions, SCF::Options::electric_field, enable_memory_usage_output(), charge, VAR_LIST, mat_params, lr_params, XC_params, and J_K_params.
Referenced by main().
char* Ergo::Basis |
name of the current basis set.
Referenced by ~Ergo(), es_assign_str(), es_mol_read_molecule(), and es_run().
Referenced by Ergo(), es_assign_range(), and es_run().
Referenced by Ergo(), es_assign_range(), and es_run().
char* Ergo::GhostBasis |
name of the ghost basis set.
Referenced by ~Ergo(), es_assign_str(), es_mol_read_molecule(), and es_run().
Referenced by es_mol_begin(), es_add_atom(), es_mol_commit(), es_mol_read_molecule(), and es_run().
struct variable* Ergo::J_K_params |
Referenced by registerInputVariables().
Referenced by es_run(), ErgoE2Evaluator::transform(), and registerInputVariables().
struct variable* Ergo::lr_params |
Referenced by registerInputVariables().
struct variable* Ergo::mat_params |
Referenced by registerInputVariables().
Referenced by es_run().
Referenced by es_mol_begin(), es_add_atom(), es_mol_commit(), es_mol_read_molecule(), es_run(), es_getexc(), and es_get_polarisability().
the distance unit for inline molecule input.
Referenced by es_mol_begin(), es_add_atom(), 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 |
tells which inline molecule we are reading now: main or ghost.
Referenced by es_mol_begin(), es_add_atom(), and es_mol_commit().
struct variable* Ergo::scf_params |
Referenced by registerInputVariables().
Referenced by es_run(), and registerInputVariables().
struct variable* Ergo::var_list |
Referenced by ~Ergo(), es_find_var(), and es_print_help().
struct variable* Ergo::XC_params |
Referenced by registerInputVariables().