votca 2024-dev
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votca::xtp::PolarSite Member List

This is the complete list of members for votca::xtp::PolarSite, including all inherited members.

CalculateCartesianMultipole() constvotca::xtp::StaticSite
CalculateSphericalMultipole(const Eigen::Matrix3d &quad_cart)votca::xtp::StaticSitestatic
deltaQ_V_ext() constvotca::xtp::PolarSiteinline
DipoleChange() constvotca::xtp::PolarSite
eigendamp_invsqrt_votca::xtp::PolarSiteprivate
element_votca::xtp::StaticSiteprotected
getCharge() constvotca::xtp::StaticSiteinline
getDipole() const finalvotca::xtp::PolarSitevirtual
getElement() constvotca::xtp::StaticSiteinline
getId() constvotca::xtp::StaticSiteinline
getPInv() constvotca::xtp::PolarSiteinline
getpolarization() constvotca::xtp::PolarSiteinline
getPos() constvotca::xtp::StaticSiteinline
getRank() constvotca::xtp::StaticSiteinline
getSqrtInvEigenDamp() constvotca::xtp::PolarSiteinline
id_votca::xtp::StaticSiteprotected
identify() const finalvotca::xtp::PolarSiteinlinevirtual
Induced_Dipole() constvotca::xtp::PolarSiteinline
induced_dipole_votca::xtp::PolarSiteprivate
InternalEnergy() constvotca::xtp::PolarSiteinline
operator<<votca::xtp::PolarSitefriend
pinv_votca::xtp::PolarSiteprivate
PolarSite(Index id, std::string element, Eigen::Vector3d pos)votca::xtp::PolarSite
PolarSite(Index id, std::string element)votca::xtp::PolarSiteinline
PolarSite(const data &d)votca::xtp::PolarSite
pos_votca::xtp::StaticSiteprotected
Q() constvotca::xtp::StaticSiteinline
Q_votca::xtp::StaticSiteprotected
rank_votca::xtp::StaticSiteprotected
ReadData(StaticSite::data &d)=deletevotca::xtp::PolarSite
ReadData(const data &d)votca::xtp::PolarSite
votca::xtp::StaticSite::ReadData(const data &d)votca::xtp::StaticSite
Reset()votca::xtp::PolarSiteinline
Rotate(const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos) finalvotca::xtp::PolarSiteinlinevirtual
setCharge(double q)votca::xtp::StaticSiteinline
setInduced_Dipole(const Eigen::Vector3d &induced_dipole)votca::xtp::PolarSiteinline
setMultipole(const Vector9d &multipole, Index rank)votca::xtp::StaticSiteinline
setpolarization(const Eigen::Matrix3d &pol) finalvotca::xtp::PolarSitevirtual
setPos(const Eigen::Vector3d &position)votca::xtp::StaticSiteinline
SetupCptTable(CptTable &table)votca::xtp::PolarSitestatic
StaticSite(Index id, std::string element, Eigen::Vector3d pos)votca::xtp::StaticSiteinline
StaticSite(Index id, std::string element)votca::xtp::StaticSiteinline
StaticSite(const data &d)votca::xtp::StaticSiteinline
StaticSite(const QMAtom &atom, double charge)votca::xtp::StaticSiteinline
StaticSite()=defaultvotca::xtp::StaticSiteprotected
Translate(const Eigen::VectorXd &shift)votca::xtp::StaticSite
V() constvotca::xtp::PolarSiteinline
V()votca::xtp::PolarSiteinline
V_votca::xtp::PolarSiteprivate
V_noE() constvotca::xtp::PolarSiteinline
V_noE()votca::xtp::PolarSiteinline
V_noE_votca::xtp::PolarSiteprivate
WriteData(StaticSite::data &d) const =deletevotca::xtp::PolarSite
WriteData(data &d) constvotca::xtp::PolarSite
WriteMpsLine(std::string unit="bohr") constvotca::xtp::StaticSite
writepolarization() const finalvotca::xtp::PolarSiteprivatevirtual
~PolarSite() final=defaultvotca::xtp::PolarSite
~StaticSite()=defaultvotca::xtp::StaticSitevirtual