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JDFTx
1.4.2
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JDFTx
1.4.2
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Wannier minimization with k-point finite difference localization measure. More...
#include <WannierMinimizerFD.h>
Classes | |
| struct | Edge |
| An edge of the k-mesh involved in the finite difference formula. More... | |
Public Member Functions | |
| WannierMinimizerFD (const Everything &e, const Wannier &wannier) | |
| void | initialize (int iSpin) |
| Prepare for minimization of spin channel iSpin. | |
| double | getOmega (bool grad) |
| double | getOmegaI (bool grad) |
| Like getOmega, but for the subspace-invariant OmegaI instead. | |
| WannierGradient | precondition (const WannierGradient &grad) |
| Preconditioner for Wannier optimization: identity by default, override in derived class to change. | |
 Public Member Functions inherited from WannierMinimizer | |
| WannierMinimizer (const Everything &e, const Wannier &wannier, bool needSuperOverride=false) | |
| void | initTransformDependent () |
| second half of common initialization that must happen after sub-class is fully initialized | |
| void | saveMLWF () |
| save wannier functions for all spins | |
| void | saveMLWF (int iSpin) |
| save for specified spin | |
| void | step (const WannierGradient &grad, double alpha) |
| Move the state in parameter space along direction dir with scale alpha. | |
| double | compute (WannierGradient *grad, WannierGradient *Kgrad) |
| identity preconditioner, but impose hermiticity constraint | |
| void | constrain (WannierGradient &grad) |
| enforce hermiticity | |
| bool | report (int iter) |
| double | sync (double x) const |
| All processes minimize together; make sure scalars are in sync to round-off error. | |
| Public Member Functions inherited from Minimizable< WannierGradient > | |
| virtual double | safeStepSize (const WannierGradient &dir) const |
| Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default. | |
| double | minimize (const MinimizeParams ¶ms) |
| Minimize this objective function with algorithm controlled by params and return the minimized value. | |
| void | fdTest (const MinimizeParams ¶ms) |
Public Attributes | |
| std::vector< std::vector< Edge > > | edges |
| set of all edges | |
| matrix | kHelmholtzInv |
| inverse Helmholtz preconditioner | |
Additional Inherited Members | |
| Protected Member Functions inherited from WannierMinimizer | |
| bool | isMine (size_t ik) const |
| int | whose (size_t ik) const |
| bool | isMine_q (int ik, int iSpin) const |
| int | whose_q (int ik, int iSpin) const |
| ColumnBundle | getWfns (const Kpoint &kpoint, int iSpin, std::vector< matrix > *VdagResultPtr=0) const |
| Get the wavefunctions for a particular k-point in the common basis (and optionally retrieve psp projections) | |
| void | axpyWfns (double alpha, const matrix &A, const Kpoint &kpoint, int iSpin, ColumnBundle &result, std::vector< matrix > *VdagResultPtr=0) const |
| Like getWfns, but accumulate instead of setting, and with optional transformation matrix: result += alpha * wfns * A. | |
| void | axpyWfns_grad (double alpha, matrix &Omega_A, const Kpoint &kpoint, int iSpin, const ColumnBundle &Omega_result) const |
| Gradient propagation corresponding to axpyWfns: from dOmega/d(result) to dOmega/dA. | |
| ColumnBundle | trialWfns (const Kpoint &kpoint) const |
| Get the trial wavefunctions (hydrogenic, atomic or numerical orbitals) for the group of centers in the common basis. | |
| matrix | overlap (const ColumnBundle &C1, const ColumnBundle &C2, const std::vector< matrix > *VdagC1ptr=0, const std::vector< matrix > *VdagC2ptr=0) const |
| void | dumpMatrix (const matrix &H, string varName, bool realPartOnly, int iSpin) const |
| Dump a named matrix variable to file, optionally zeroing out the real parts. | |
| Static Protected Member Functions inherited from WannierMinimizer | |
| static matrix | fixUnitary (const matrix &U, bool *isSingular=0) |
| Protected Attributes inherited from WannierMinimizer | |
| const Everything & | e |
| const Wannier & | wannier |
| const std::vector< SpaceGroupOp > & | sym |
| int | nCenters |
| int | nFrozen |
| int | nBands |
| number of Wannier centers (total and frozen) and source bands | |
| int | nSpins |
| int | qCount |
| number of spins, and number of states per spin | |
| int | nSpinor |
| number of spinor components | |
| std::vector< double > | rSqExpect |
| Expectation values for r^2 per center in current group. | |
| std::vector< vector3<> > | rExpect |
| Expectation values for r per center in current group. | |
| std::vector< bool > | pinned |
| Whether centers are pinned or free. | |
| std::vector< vector3<> > | rPinned |
| Where centers are pinned to (if they are) | |
| bool | needSuper |
| whether supercell is necessary | |
| GridInfo | gInfoSuper |
| supercell grid | |
| Basis | basisSuper |
| supercell wavefcuntion basis | |
| QuantumNumber | qnumSuper |
| supercell k-point | |
| int | nPhononModes |
| number of phonon modes | |
| diagMatrix | invsqrtM |
| 1/sqrt(M) per nuclear displacement mode | |
| std::vector< KmeshEntry > | kMesh |
| k-point mesh with FD formula | |
| std::set< Kpoint > | kpoints |
| list of all k-points that will be in use (including those in FD formulae) | |
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std::shared_ptr < ColumnBundleTransform::BasisWrapper > | basisWrapper |
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std::shared_ptr < ColumnBundleTransform::BasisWrapper > | basisSuperWrapper |
| look-up tables for initializing transforms | |
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std::map< Kpoint, std::shared_ptr < ColumnBundleTransform > > | transformMap |
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std::map< Kpoint, std::shared_ptr < ColumnBundleTransform > > | transformMapSuper |
| wave-function transforms for each k-point to the common bases | |
| Basis | basis |
| common basis (with indexing into full G-space) | |
| TaskDivision | kDivision |
| size_t | ikStart |
| size_t | ikStop |
| std::vector< ColumnBundle > | Cother |
| wavefunctions from another process | |
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std::vector< std::vector < matrix > > | VdagCother |
| psp projections of wavefunctions from another process | |
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std::map< Kpoint, std::shared_ptr< ColumnBundle > > | numericalOrbitals |
| numerical orbitals read from file | |
Wannier minimization with k-point finite difference localization measure.
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virtual |
Return Omega and set rExpect and rSqExpect. If grad=true, set Omega_U in the KMeshEntry array. Note base class handles computing U and propagating gradients. At input, U will be available on all processes and Omega_U will be zero. Base class will accumulate Omega_U across processes on return.
Implements WannierMinimizer.