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JDFTx
1.7.0
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JDFTx
1.7.0
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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< VextPerturbation > | dVext |
| std::shared_ptr< AtomPerturbation > | datom |
| std::shared_ptr< RhoPerturbation > | drhoExt |
| std::shared_ptr< ElectricFieldPerturbation > | dElectricField |
| vector3 | qvec |
| Bloch wavevector of perturbation. Equal to zero if perturbation is commensurate. | |
| std::shared_ptr< struct ElecInfo::ColumnBundleReadConversion > | readConversion |
| std::vector< QuantumNumber > | kplusq_vectors |
| List of k+q vectors. | |
| std::vector< QuantumNumber > | kminusq_vectors |
| List of k-q vectors. | |
| std::vector< Basis > | kplusq_basis |
| List of k+q basis elements. | |
| std::vector< Basis > | kminusq_basis |
| List of k-q basis elements. | |
| string | wfnsFilename |
| Name of ground state wavefunctions. | |
| PerturbationGradient | dGradTau |
| PerturbationGradient | dGradPsi |
| std::vector< ColumnBundle > | dC |
| std::vector< ColumnBundle > | Cinc |
| std::vector< matrix > | dU |
| std::vector< matrix > | dUmhalfatom |
| std::vector< matrix > | dHsub |
| std::vector< matrix > | dHsubatom |
| std::vector< matrix > | CdagdHC |
| std::vector< matrix > | CdagdHCatom |
| ScalarFieldArray | dn |
| ScalarField | dnCoreA |
| complexScalarFieldArray | dnpq |
| complexScalarFieldArray | dnmq |
| ScalarFieldArray | dVscloc |
| ScalarFieldArray | dVsclocTau |
| complexScalarFieldArray | dVsclocpq |
| complexScalarFieldArray | dVsclocmq |
| std::vector< ColumnBundle > | grad |
| std::vector< ColumnBundle > | HC |
| std::vector< ColumnBundle > | OC |
| ScalarField | sigma_cached |
| ScalarField | e_nn_cached |
| ScalarField | e_sigma_cached |
| ScalarField | e_nsigma_cached |
| ScalarField | e_sigmasigma_cached |
| VectorField | IDJn_cached |
| std::vector< matrix > | E_nAug_cached |
| std::vector< matrix > | E_nAug_dVsclocpsi |
| std::vector< matrix > | E_nAug_dVscloctau |