OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::FluctuatingAtypeParameters Struct Reference

Public Attributes

RealType chargeMass
 
bool isMetallic
 
bool usesSlaterIntramolecular
 
RealType nValence
 
RealType nMobile
 number of valence electrons in neutral atom
 
RealType electronegativity
 number of "mobile" electrons
 
RealType hardness
 (relative) electronegativity
 
int slaterN
 diagonal "Coulomb" Jii
 
RealType slaterZeta
 principal quantum number for Slater orbitals
 
DoublePolynomial vself
 off-diagonal Slater exponent
 

Detailed Description

Definition at line 57 of file FluctuatingChargeAdapter.hpp.

Member Data Documentation

◆ chargeMass

RealType OpenMD::FluctuatingAtypeParameters::chargeMass

Definition at line 58 of file FluctuatingChargeAdapter.hpp.

◆ electronegativity

RealType OpenMD::FluctuatingAtypeParameters::electronegativity

number of "mobile" electrons

Definition at line 63 of file FluctuatingChargeAdapter.hpp.

◆ hardness

RealType OpenMD::FluctuatingAtypeParameters::hardness

(relative) electronegativity

Definition at line 64 of file FluctuatingChargeAdapter.hpp.

◆ isMetallic

bool OpenMD::FluctuatingAtypeParameters::isMetallic

Definition at line 59 of file FluctuatingChargeAdapter.hpp.

◆ nMobile

RealType OpenMD::FluctuatingAtypeParameters::nMobile

number of valence electrons in neutral atom

Definition at line 62 of file FluctuatingChargeAdapter.hpp.

◆ nValence

RealType OpenMD::FluctuatingAtypeParameters::nValence

Definition at line 61 of file FluctuatingChargeAdapter.hpp.

◆ slaterN

int OpenMD::FluctuatingAtypeParameters::slaterN

diagonal "Coulomb" Jii

Definition at line 65 of file FluctuatingChargeAdapter.hpp.

◆ slaterZeta

RealType OpenMD::FluctuatingAtypeParameters::slaterZeta

principal quantum number for Slater orbitals

Definition at line 66 of file FluctuatingChargeAdapter.hpp.

◆ usesSlaterIntramolecular

bool OpenMD::FluctuatingAtypeParameters::usesSlaterIntramolecular

Definition at line 60 of file FluctuatingChargeAdapter.hpp.

◆ vself

DoublePolynomial OpenMD::FluctuatingAtypeParameters::vself

off-diagonal Slater exponent

Definition at line 67 of file FluctuatingChargeAdapter.hpp.


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