votca::xtp::DFTEngine::CDFTConstraintSpec Struct Reference

Collaboration diagram for votca::xtp::DFTEngine::CDFTConstraintSpec:

Public Attributes
std::vector< Index >	atom_indices
double	target_charge = 0.0
double	initial_lambda = 0.0
std::string	guess_strategy = "warmstart"

Detailed Description

CDFT settings parsed from the <cdft> options block in Initialize(): atom indices and target charge only. The full HirshfeldPartition::Constraint needs the molecule and is built later by BuildCDFTConstraint.

Definition at line 379 of file dftengine.h.

Member Data Documentation

atom_indices

std::vector<Index> votca::xtp::DFTEngine::CDFTConstraintSpec::atom_indices

Definition at line 380 of file dftengine.h.

guess_strategy

std::string votca::xtp::DFTEngine::CDFTConstraintSpec::guess_strategy = "warmstart"

Definition at line 388 of file dftengine.h.

initial_lambda

double votca::xtp::DFTEngine::CDFTConstraintSpec::initial_lambda = 0.0

Definition at line 385 of file dftengine.h.

target_charge

double votca::xtp::DFTEngine::CDFTConstraintSpec::target_charge = 0.0

Definition at line 384 of file dftengine.h.

---

The documentation for this struct was generated from the following file:

• xtp/include/votca/xtp/dftengine.h