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 * | 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 |
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.
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inline |
References Basis, basissetRangeList, basissetRangeListGhost, GhostBasis, and NO_OF_BASIS_SET_RANGES.
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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(), enable_memory_usage_output(), ergo, jkOptions, KL, KW, KWED, KWJK, KWMAT, KWSCF, scfOptions, VAR_FLOAT, VAR_INT, VAR_LIST, and VAR_STRING.
BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES] |
Referenced by Ergo().
BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES] |
Referenced by Ergo().
struct variable* Ergo::ed_params |
ED::Params Ergo::edOptions |
Molecule Ergo::extraChargesMolecule |
Molecule Ergo::ghostMolecule |
struct variable* Ergo::J_K_params |
JK::Params Ergo::jkOptions |
Referenced by registerInputVariables().
struct variable* Ergo::lr_params |
struct variable* Ergo::mat_params |
SCF::MatOptions Ergo::matOptions |
Molecule Ergo::molecule |
ergo_real Ergo::moleculeUnit |
the distance unit for inline molecule input.
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static |
Referenced by Ergo(), es_assign_range(), and es_run().
struct variable* Ergo::output_params |
enum MolType Ergo::readingMoleculeClass |
tells which inline molecule we are reading now: main or ghost.
struct variable* Ergo::scf_params |
SCF::Options Ergo::scfOptions |
Referenced by registerInputVariables().
struct variable* Ergo::XC_params |