votca
2024.1-dev
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votca
xtp
PolarSite
votca::xtp::PolarSite Member List
This is the complete list of members for
votca::xtp::PolarSite
, including all inherited members.
CalculateCartesianMultipole
() const
votca::xtp::StaticSite
CalculateSphericalMultipole
(const Eigen::Matrix3d &quad_cart)
votca::xtp::StaticSite
static
deltaQ_V_ext
() const
votca::xtp::PolarSite
inline
DipoleChange
() const
votca::xtp::PolarSite
eigendamp_invsqrt_
votca::xtp::PolarSite
private
element_
votca::xtp::StaticSite
protected
getCharge
() const
votca::xtp::StaticSite
inline
getDipole
() const final
votca::xtp::PolarSite
virtual
getElement
() const
votca::xtp::StaticSite
inline
getId
() const
votca::xtp::StaticSite
inline
getPInv
() const
votca::xtp::PolarSite
inline
getpolarization
() const
votca::xtp::PolarSite
inline
getPos
() const
votca::xtp::StaticSite
inline
getRank
() const
votca::xtp::StaticSite
inline
getSqrtInvEigenDamp
() const
votca::xtp::PolarSite
inline
id_
votca::xtp::StaticSite
protected
identify
() const final
votca::xtp::PolarSite
inline
virtual
Induced_Dipole
() const
votca::xtp::PolarSite
inline
induced_dipole_
votca::xtp::PolarSite
private
InternalEnergy
() const
votca::xtp::PolarSite
inline
operator<<
votca::xtp::PolarSite
friend
pinv_
votca::xtp::PolarSite
private
PolarSite
(Index id, std::string element, Eigen::Vector3d pos)
votca::xtp::PolarSite
PolarSite
(Index id, std::string element)
votca::xtp::PolarSite
inline
PolarSite
(const data &d)
votca::xtp::PolarSite
pos_
votca::xtp::StaticSite
protected
Q
() const
votca::xtp::StaticSite
inline
Q_
votca::xtp::StaticSite
protected
rank_
votca::xtp::StaticSite
protected
ReadData
(StaticSite::data &d)=delete
votca::xtp::PolarSite
ReadData
(const data &d)
votca::xtp::PolarSite
votca::xtp::StaticSite::ReadData
(const data &d)
votca::xtp::StaticSite
Reset
()
votca::xtp::PolarSite
inline
Rotate
(const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos) final
votca::xtp::PolarSite
inline
virtual
setCharge
(double q)
votca::xtp::StaticSite
inline
setInduced_Dipole
(const Eigen::Vector3d &induced_dipole)
votca::xtp::PolarSite
inline
setMultipole
(const Vector9d &multipole, Index rank)
votca::xtp::StaticSite
inline
setpolarization
(const Eigen::Matrix3d &pol) final
votca::xtp::PolarSite
virtual
setPos
(const Eigen::Vector3d &position)
votca::xtp::StaticSite
inline
SetupCptTable
(CptTable &table)
votca::xtp::PolarSite
static
StaticSite
(Index id, std::string element, Eigen::Vector3d pos)
votca::xtp::StaticSite
inline
StaticSite
(Index id, std::string element)
votca::xtp::StaticSite
inline
StaticSite
(const data &d)
votca::xtp::StaticSite
inline
StaticSite
(const QMAtom &atom, double charge)
votca::xtp::StaticSite
inline
StaticSite
()=default
votca::xtp::StaticSite
protected
Translate
(const Eigen::VectorXd &shift)
votca::xtp::StaticSite
V
() const
votca::xtp::PolarSite
inline
V
()
votca::xtp::PolarSite
inline
V_
votca::xtp::PolarSite
private
V_noE
() const
votca::xtp::PolarSite
inline
V_noE
()
votca::xtp::PolarSite
inline
V_noE_
votca::xtp::PolarSite
private
WriteData
(StaticSite::data &d) const =delete
votca::xtp::PolarSite
WriteData
(data &d) const
votca::xtp::PolarSite
WriteMpsLine
(std::string unit="bohr") const
votca::xtp::StaticSite
writepolarization
() const final
votca::xtp::PolarSite
private
virtual
~PolarSite
() final=default
votca::xtp::PolarSite
~StaticSite
()=default
votca::xtp::StaticSite
virtual
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