OpenMD 3.0
Molecular Dynamics in the Open
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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 | |
Definition at line 57 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::chargeMass |
Definition at line 58 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::electronegativity |
number of "mobile" electrons
Definition at line 63 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::hardness |
(relative) electronegativity
Definition at line 64 of file FluctuatingChargeAdapter.hpp.
bool OpenMD::FluctuatingAtypeParameters::isMetallic |
Definition at line 59 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::nMobile |
number of valence electrons in neutral atom
Definition at line 62 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::nValence |
Definition at line 61 of file FluctuatingChargeAdapter.hpp.
int OpenMD::FluctuatingAtypeParameters::slaterN |
diagonal "Coulomb" Jii
Definition at line 65 of file FluctuatingChargeAdapter.hpp.
RealType OpenMD::FluctuatingAtypeParameters::slaterZeta |
principal quantum number for Slater orbitals
Definition at line 66 of file FluctuatingChargeAdapter.hpp.
bool OpenMD::FluctuatingAtypeParameters::usesSlaterIntramolecular |
Definition at line 60 of file FluctuatingChargeAdapter.hpp.
DoublePolynomial OpenMD::FluctuatingAtypeParameters::vself |
off-diagonal Slater exponent
Definition at line 67 of file FluctuatingChargeAdapter.hpp.