votca 2026-dev
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votca::xtp::QMPair::data Struct Reference

#include <qmpair.h>

Public Attributes

Index id
Index Seg1Id
Index Seg2Id
double RX
double RY
double RZ
char * pair_type
double lambda0e
double lambda0h
double lambda0s
double lambda0t
double jeffe
double jeffh
double jeffs
double jefft
double jeff2e
double jeff2h
double jeff2s
double jeff2t

Detailed Description

Definition at line 52 of file qmpair.h.

Member Data Documentation

◆ id

Index votca::xtp::QMPair::data::id

Definition at line 53 of file qmpair.h.

◆ jeff2e

double votca::xtp::QMPair::data::jeff2e

Definition at line 72 of file qmpair.h.

◆ jeff2h

double votca::xtp::QMPair::data::jeff2h

Definition at line 73 of file qmpair.h.

◆ jeff2s

double votca::xtp::QMPair::data::jeff2s

Definition at line 74 of file qmpair.h.

◆ jeff2t

double votca::xtp::QMPair::data::jeff2t

Definition at line 75 of file qmpair.h.

◆ jeffe

double votca::xtp::QMPair::data::jeffe

Definition at line 67 of file qmpair.h.

◆ jeffh

double votca::xtp::QMPair::data::jeffh

Definition at line 68 of file qmpair.h.

◆ jeffs

double votca::xtp::QMPair::data::jeffs

Definition at line 69 of file qmpair.h.

◆ jefft

double votca::xtp::QMPair::data::jefft

Definition at line 70 of file qmpair.h.

◆ lambda0e

double votca::xtp::QMPair::data::lambda0e

Definition at line 62 of file qmpair.h.

◆ lambda0h

double votca::xtp::QMPair::data::lambda0h

Definition at line 63 of file qmpair.h.

◆ lambda0s

double votca::xtp::QMPair::data::lambda0s

Definition at line 64 of file qmpair.h.

◆ lambda0t

double votca::xtp::QMPair::data::lambda0t

Definition at line 65 of file qmpair.h.

◆ pair_type

char* votca::xtp::QMPair::data::pair_type

Definition at line 60 of file qmpair.h.

◆ RX

double votca::xtp::QMPair::data::RX

Definition at line 56 of file qmpair.h.

◆ RY

double votca::xtp::QMPair::data::RY

Definition at line 57 of file qmpair.h.

◆ RZ

double votca::xtp::QMPair::data::RZ

Definition at line 58 of file qmpair.h.

◆ Seg1Id

Index votca::xtp::QMPair::data::Seg1Id

Definition at line 54 of file qmpair.h.

◆ Seg2Id

Index votca::xtp::QMPair::data::Seg2Id

Definition at line 55 of file qmpair.h.

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