Public Attributes | |
| std::vector< Index > | atom_indices |
| double | target_charge = 0.0 |
| double | initial_lambda = 0.0 |
Detailed Description
Parsed directly from the <cdft> options block at Initialize() time – atom indices and target charge only, NOT yet a full HirshfeldPartition::Constraint (which needs the reference densities/weight matrix, neither of which exist until Evaluate() actually has a real molecule to work with). BuildCDFTConstraint (just below) does that later conversion. Deliberately defined HERE, before BuildCDFTConstraint's own declaration – a type must already be visible before it is used as a parameter type in a member function DECLARATION (unlike a function body, which can freely reference members declared later in the same class, since the whole class body is parsed first); this was a real compile error caught directly (previously defined near cdft_constraint_spec_ at the end of this class, well after this point).
Definition at line 329 of file dftengine.h.
Member Data Documentation
◆ atom_indices
| std::vector<Index> votca::xtp::DFTEngine::CDFTConstraintSpec::atom_indices |
Definition at line 330 of file dftengine.h.
◆ initial_lambda
| double votca::xtp::DFTEngine::CDFTConstraintSpec::initial_lambda = 0.0 |
Definition at line 339 of file dftengine.h.
◆ target_charge
| double votca::xtp::DFTEngine::CDFTConstraintSpec::target_charge = 0.0 |
Definition at line 338 of file dftengine.h.
The documentation for this struct was generated from the following file:
- xtp/include/votca/xtp/dftengine.h
