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

#include <polarsite.h>

Public Attributes

Index id
char * element
double posX
double posY
double posZ
Index rank
double Q00
double Q11c
double Q11s
double Q10
double Q20
double Q21c
double Q21s
double Q22c
double Q22s
double Vx
double Vy
double Vz
double Vx_noE
double Vy_noE
double Vz_noE
double pxx
double pxy
double pxz
double pyy
double pyz
double pzz
double d_x_ind
double d_y_ind
double d_z_ind

Detailed Description

Definition at line 126 of file polarsite.h.

Member Data Documentation

◆ d_x_ind

double votca::xtp::PolarSite::data::d_x_ind

Definition at line 160 of file polarsite.h.

◆ d_y_ind

double votca::xtp::PolarSite::data::d_y_ind

Definition at line 161 of file polarsite.h.

◆ d_z_ind

double votca::xtp::PolarSite::data::d_z_ind

Definition at line 162 of file polarsite.h.

◆ element

char* votca::xtp::PolarSite::data::element

Definition at line 128 of file polarsite.h.

◆ id

Index votca::xtp::PolarSite::data::id

Definition at line 127 of file polarsite.h.

◆ posX

double votca::xtp::PolarSite::data::posX

Definition at line 129 of file polarsite.h.

◆ posY

double votca::xtp::PolarSite::data::posY

Definition at line 130 of file polarsite.h.

◆ posZ

double votca::xtp::PolarSite::data::posZ

Definition at line 131 of file polarsite.h.

◆ pxx

double votca::xtp::PolarSite::data::pxx

Definition at line 153 of file polarsite.h.

◆ pxy

double votca::xtp::PolarSite::data::pxy

Definition at line 154 of file polarsite.h.

◆ pxz

double votca::xtp::PolarSite::data::pxz

Definition at line 155 of file polarsite.h.

◆ pyy

double votca::xtp::PolarSite::data::pyy

Definition at line 156 of file polarsite.h.

◆ pyz

double votca::xtp::PolarSite::data::pyz

Definition at line 157 of file polarsite.h.

◆ pzz

double votca::xtp::PolarSite::data::pzz

Definition at line 158 of file polarsite.h.

◆ Q00

double votca::xtp::PolarSite::data::Q00

Definition at line 135 of file polarsite.h.

◆ Q10

double votca::xtp::PolarSite::data::Q10

Definition at line 138 of file polarsite.h.

◆ Q11c

double votca::xtp::PolarSite::data::Q11c

Definition at line 136 of file polarsite.h.

◆ Q11s

double votca::xtp::PolarSite::data::Q11s

Definition at line 137 of file polarsite.h.

◆ Q20

double votca::xtp::PolarSite::data::Q20

Definition at line 139 of file polarsite.h.

◆ Q21c

double votca::xtp::PolarSite::data::Q21c

Definition at line 140 of file polarsite.h.

◆ Q21s

double votca::xtp::PolarSite::data::Q21s

Definition at line 141 of file polarsite.h.

◆ Q22c

double votca::xtp::PolarSite::data::Q22c

Definition at line 142 of file polarsite.h.

◆ Q22s

double votca::xtp::PolarSite::data::Q22s

Definition at line 143 of file polarsite.h.

◆ rank

Index votca::xtp::PolarSite::data::rank

Definition at line 133 of file polarsite.h.

◆ Vx

double votca::xtp::PolarSite::data::Vx

Definition at line 145 of file polarsite.h.

◆ Vx_noE

double votca::xtp::PolarSite::data::Vx_noE

Definition at line 149 of file polarsite.h.

◆ Vy

double votca::xtp::PolarSite::data::Vy

Definition at line 146 of file polarsite.h.

◆ Vy_noE

double votca::xtp::PolarSite::data::Vy_noE

Definition at line 150 of file polarsite.h.

◆ Vz

double votca::xtp::PolarSite::data::Vz

Definition at line 147 of file polarsite.h.

◆ Vz_noE

double votca::xtp::PolarSite::data::Vz_noE

Definition at line 151 of file polarsite.h.

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