JDFTx  1.7.0
PerturbationInfo Class Reference

Public Member Functions

void setup (const Everything &e, const class ElecVars &eVars)
void read (const ElecInfo &eInfo, const Everything &e, std::vector< ColumnBundle > &C, const char *fname, const ElecInfo::ColumnBundleReadConversion *conversion=0) const
void setupkpoints (const Everything &e, const ElecInfo &eInfo)
void initInc (std::vector< ColumnBundle > &Y, int nbundles, int ncols, const ElecInfo *eInfo)
 Setup incommensurate ColumnBundles.
void checkSupportedFeatures (const Everything &e, const ElecInfo &eInfo)
bool densityAugRequired (const Everything &e)
void sampleCB (ColumnBundle C, std::string name)
void sampleMat (matrix C, std::string name)
void sampleField (ScalarField V, std::string name)
void sampleField (ScalarFieldTilde V, std::string name)

Public Attributes

bool commensurate = true
 Is the perturbation lattice periodic.
bool testing = false
 Whether or not a FD test is being conducted.
SolverParams solverParams
 solver parameters
std::shared_ptr< VextPerturbationdVext
std::shared_ptr< AtomPerturbationdatom
std::shared_ptr< RhoPerturbationdrhoExt
std::shared_ptr< ElectricFieldPerturbationdElectricField
vector3 qvec
 Bloch wavevector of perturbation. Equal to zero if perturbation is commensurate.
std::shared_ptr< struct ElecInfo::ColumnBundleReadConversionreadConversion
std::vector< QuantumNumberkplusq_vectors
 List of k+q vectors.
std::vector< QuantumNumberkminusq_vectors
 List of k-q vectors.
std::vector< Basiskplusq_basis
 List of k+q basis elements.
std::vector< Basiskminusq_basis
 List of k-q basis elements.
string wfnsFilename
 Name of ground state wavefunctions.
PerturbationGradient dGradTau
PerturbationGradient dGradPsi
std::vector< ColumnBundledC
std::vector< ColumnBundleCinc
std::vector< matrixdU
std::vector< matrixdUmhalfatom
std::vector< matrixdHsub
std::vector< matrixdHsubatom
std::vector< matrixCdagdHC
std::vector< matrixCdagdHCatom
ScalarFieldArray dn
ScalarField dnCoreA
complexScalarFieldArray dnpq
complexScalarFieldArray dnmq
ScalarFieldArray dVscloc
ScalarFieldArray dVsclocTau
complexScalarFieldArray dVsclocpq
complexScalarFieldArray dVsclocmq
std::vector< ColumnBundlegrad
std::vector< ColumnBundleHC
std::vector< ColumnBundleOC
ScalarField sigma_cached
ScalarField e_nn_cached
ScalarField e_sigma_cached
ScalarField e_nsigma_cached
ScalarField e_sigmasigma_cached
VectorField IDJn_cached
std::vector< matrixE_nAug_cached
std::vector< matrixE_nAug_dVsclocpsi
std::vector< matrixE_nAug_dVscloctau

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