DFT-FE 1.1.0-pre
Density Functional Theory With Finite-Elements
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dftfe::geoOptIon Member List

This is the complete list of members for dftfe::geoOptIon, including all inherited members.

d_atomLocationsInitialdftfe::geoOptIonprivate
d_dftPtrdftfe::geoOptIonprivate
d_externalForceOnAtomdftfe::geoOptIonprivate
d_isRestartdftfe::geoOptIonprivate
d_isScfRestartdftfe::geoOptIonprivate
d_maximumAtomForceToBeRelaxeddftfe::geoOptIonprivate
d_nonLinearSolverPtrdftfe::geoOptIonprivate
d_relaxationFlagsdftfe::geoOptIonprivate
d_restartPathdftfe::geoOptIonprivate
d_solverdftfe::geoOptIonprivate
d_solverRestartdftfe::geoOptIonprivate
d_solverRestartPathdftfe::geoOptIonprivate
d_totalUpdateCallsdftfe::geoOptIonprivate
geoOptIon(dftBase *dftPtr, const MPI_Comm &mpi_comm_parent, const bool restart=false)dftfe::geoOptIon
getMPICommunicator()dftfe::geoOptIonvirtual
getNumberUnknowns() constdftfe::geoOptIonvirtual
getUnknownCountFlag() constdftfe::geoOptIonvirtual
gradient(std::vector< double > &gradient)dftfe::geoOptIonvirtual
init(const std::string &restartPath)dftfe::geoOptIon
isConverged() constdftfe::geoOptIonvirtual
mpi_communicatordftfe::geoOptIonprivate
n_mpi_processesdftfe::geoOptIonprivate
nonlinearSolverProblem()dftfe::nonlinearSolverProblem
pcoutdftfe::geoOptIonprivate
precondition(std::vector< double > &s, const std::vector< double > &gradient)dftfe::geoOptIonvirtual
run()dftfe::geoOptIon
save()dftfe::geoOptIonvirtual
solution(std::vector< double > &solution)dftfe::geoOptIonvirtual
this_mpi_processdftfe::geoOptIonprivate
update(const std::vector< double > &solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)dftfe::geoOptIonvirtual
value(std::vector< double > &functionValue)dftfe::geoOptIonvirtual
~nonlinearSolverProblem()=0dftfe::nonlinearSolverProblempure virtual
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