JDFTx  1.7.0
AtomPerturbation Class Reference
Inheritance diagram for AtomPerturbation:

Public Member Functions

 AtomPerturbation (unsigned int sp, unsigned int at, int iDir, const Everything &e)
 AtomPerturbation (unsigned int sp, unsigned int at, vector3<> dirCartesian, const Everything &e)
bool sameAtom (const std::shared_ptr< AtomPerturbation > pert)
void init (const Everything &e, const class ElecVars &eVars, const ElecInfo &eInfo)
 Initialize variables.
bool isUltrasoft (const class IonInfo &iInfo)
 Does this atom use an ultrasoft potential.
- Public Member Functions inherited from Perturbation
 Perturbation (const Everything &e)

Public Attributes

AtomicMode mode
 Contains info about the atom and perturbation.
std::vector< ColumnBundleVatom
std::vector< ColumnBundledVatom
 Cached single atom projectors and derivatives.
std::vector< matrixVdagCatom
std::vector< matrixdVdagCatom
 Cached single atom projections and derivatives.
matrix E_nAug_datom
 Derivative of augmentation density w.r.t. atom perturbation.
ScalarFieldTilde Vlocps
 Local single atom pseudopotential contribution.
ScalarFieldArray dnatom
 Derivative of density w.r.t. atom perturbation.
std::vector< ColumnBundledCatom
 Derivative of wavefunctions.

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