An object representing the state of the input processor. More...
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, basissetRangeListGhost, and NO_OF_BASIS_SET_RANGES.
Ergo::~Ergo | ( | ) | [inline] |
References Basis, ergo_free(), GhostBasis, var_list, and variable_free().
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(), 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().
char* Ergo::Basis |
name of the current basis set.
Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().
Referenced by Ergo(), es_assign_range(), and es_run().
Referenced by Ergo(), es_assign_range(), and es_run().
struct variable* Ergo::ed_params [read] |
Referenced by registerInputVariables().
Referenced by es_run().
char* Ergo::GhostBasis |
name of the ghost basis set.
Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().
Referenced by es_add_atom(), es_mol_begin(), es_mol_commit(), es_mol_read_molecule(), es_run(), and main().
struct variable* Ergo::J_K_params [read] |
Referenced by registerInputVariables().
Referenced by es_run(), registerInputVariables(), and ErgoE2Evaluator::transform().
struct variable* Ergo::lr_params [read] |
Referenced by registerInputVariables().
struct variable* Ergo::mat_params [read] |
Referenced by registerInputVariables().
Referenced by es_run().
Referenced by es_add_atom(), es_get_polarisability(), es_getexc(), es_mol_begin(), es_mol_commit(), es_mol_read_molecule(), and es_run().
the distance unit for inline molecule input.
Referenced by es_add_atom(), es_mol_begin(), 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 [read] |
tells which inline molecule we are reading now: main or ghost.
Referenced by es_add_atom(), es_mol_begin(), and es_mol_commit().
struct variable* Ergo::scf_params [read] |
Referenced by registerInputVariables().
Referenced by es_run(), and registerInputVariables().
struct variable* Ergo::var_list [read] |
Referenced by es_find_var(), es_print_help(), and ~Ergo().
struct variable* Ergo::XC_params [read] |
Referenced by registerInputVariables().