diis.h
void reinitialize(const D *data=0)
Definition: diis.h:347
void compute_extrapolation_parameters(const D &error, bool increase_iter=false)
Definition: diis.h:233
auto inner_product(const DistArray< Tile, Policy > &a, const DistArray< Tile, Policy > &b)
Definition: dist_array.h:1647
Eigen::Matrix< value_type, Eigen::Dynamic, 1 > Vector
Definition: diis.h:90
Definition: basic.h:32
DIIS (`‘direct inversion of iterative subspace’') extrapolation.
Definition: diis.h:83
void scale(DistArray< Tile, Policy > &a, S scaling_factor)
Definition: basic.h:44
void extrapolate(D &x, const Vector &c, unsigned int nskip=0, bool increase_iter=false)
Definition: diis.h:177
Eigen::Matrix< value_type, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor > Matrix
Definition: diis.h:89
typename TiledArray::detail::scalar_type< T >::type scalar_t
scalar_t<T> is an alias for scalar_type<T>::type
Definition: type_traits.h:760
void extrapolate(D &x, D &error, bool extrapolate_error=false)
Definition: diis.h:144
TiledArray::detail::scalar_t< value_type > scalar_type
Definition: diis.h:86
Definition: array_impl.cpp:28
void axpy(DistArray< Tile, Policy > &y, S alpha, const DistArray< Tile, Policy > &x)
Definition: basic.h:56
const Vector & get_coeffs()
calling this function returns extrapolation coefficients
Definition: diis.h:356
::Eigen::Matrix< T, ::Eigen::Dynamic, ::Eigen::Dynamic, Options > Matrix
Definition: blas.h:63
DIIS(unsigned int strt=1, unsigned int ndi=5, scalar_type dmp=0, unsigned int ngr=1, unsigned int ngrdiis=1, scalar_type mf=0, scalar_type adt=0)
Constructor.
Definition: diis.h:116
unsigned int get_nskip()
calling this function returns number of skipped vectors in extrapolation
Definition: diis.h:363