|
|
| 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.
|
| |
|
| 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.
|
| |
|
void | bcastU () |
| |
|
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) |
| |
|
|
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.
|
| |
| matrix | overlap (const ColumnBundle &C1, const ColumnBundle &C2, const std::vector< matrix > *VdagC1ptr=0, const std::vector< matrix > *VdagC2ptr=0) const |
| |
|
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)
|
| |
|
std::shared_ptr< ColumnBundleTransform::BasisWrapper > | basisWrapper |
| |
|
std::shared_ptr< ColumnBundleTransform::BasisWrapper > | basisSuperWrapper |
| | look-up tables for initializing transforms
|
| |
|
std::map< Kpoint, std::shared_ptr< ColumnBundleTransform > > | transformMap |
| |
|
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
|
| |
|
std::vector< std::vector< matrix > > | VdagCother |
| | psp projections of wavefunctions from another process
|
| |
Wannier minimization with k-point finite difference localization measure.
Public Member Functions inherited from WannierMinimizer