votca 2024.1-dev
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#include <segment.h>
Public Member Functions | |
Segment (std::string name, Index id) | |
Segment (CheckpointReader &r) | |
~Segment () override=default | |
void | setU_xX_nN (double dU, QMStateType state) |
UxX - UnN. | |
void | setU_nX_nN (double dU, QMStateType state) |
UnX - UnN. | |
void | setU_xN_xX (double dU, QMStateType state) |
UxN - UxX. | |
const Atom * | getAtom (Index id) const |
double | getU_xX_nN (QMStateType state) const |
double | getU_nX_nN (QMStateType state) const |
double | getU_xN_xX (QMStateType state) const |
double | getSiteEnergy (QMStateType state) const |
double | getEMpoles (QMStateType state) const |
void | setEMpoles (QMStateType state, double energy) |
void | AddMoleculeId (Index id) |
const std::vector< Index > & | getMoleculeIds () const |
double | getApproxSize () const |
void | WriteToCpt (CheckpointWriter &w) const override |
void | ReadFromCpt (CheckpointReader &r) override |
Public Member Functions inherited from votca::xtp::AtomContainer< Atom > | |
AtomContainer (std::string type, Index id) | |
AtomContainer (CheckpointReader &r) | |
virtual | ~AtomContainer ()=default |
const std::string & | getType () const |
void | setType (std::string type) |
void | clearAtoms () |
Index | getId () const |
Index | size () const |
void | push_back (const Atom &atom) |
void | push_back (Atom &&atom) |
const Atom & | at (Index index) const |
Atom & | at (Index index) |
const Atom & | operator[] (Index index) const |
Atom & | operator[] (Index index) |
std::vector< Atom >::iterator | begin () |
std::vector< Atom >::const_iterator | begin () const |
std::vector< Atom >::iterator | end () |
std::vector< Atom >::const_iterator | end () const |
const Eigen::Vector3d & | getPos () const |
std::pair< Eigen::Vector3d, Eigen::Vector3d > | CalcSpatialMinMax () const |
std::vector< std::string > | FindUniqueElements () const |
void | Translate (const Eigen::Vector3d &shift) |
void | Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos) |
void | calcPos () |
Private Attributes | |
std::vector< Index > | molecule_ids_ = std::vector<Index>(0) |
QMStateCarrierStorage< double > | U_xX_nN_ |
QMStateCarrierStorage< double > | U_nX_nN_ |
QMStateCarrierStorage< double > | U_xN_xX_ |
QMStateCarrierStorage< double > | site_eng_ |
Friends | |
std::ostream & | operator<< (std::ostream &out, const Segment &container) |
Additional Inherited Members | |
Public Types inherited from votca::xtp::AtomContainer< Atom > | |
using | Atom_Type |
using | iterator |
Protected Attributes inherited from votca::xtp::AtomContainer< Atom > | |
std::vector< Atom > | atomlist_ |
std::string | type_ |
Index | id_ |
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double votca::xtp::Segment::getApproxSize | ( | ) | const |
Definition at line 27 of file segment.cc.
Definition at line 32 of file segment.cc.
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Reimplemented from votca::xtp::AtomContainer< Atom >.
Definition at line 64 of file segment.cc.
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UxX - UnN.
Following notation can be observed in: [1. Victor, R. et al. Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors. J. Chem. Theory Comput. 7, 3335–3345 (2011).] Labeling of the following methods follows the following semantics: U - Energy n - neutral geometry N - neutral state x - excited geometry X - excited state
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Reimplemented from votca::xtp::AtomContainer< Atom >.
Definition at line 42 of file segment.cc.
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