MADNESS
version 0.9
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#include <madness/mra/mra.h>
#include <madness/mra/lbdeux.h>
#include <madness/world/world.h>
#include <madness/misc/ran.h>
#include <madness/tensor/tensor.h>
#include <madness/tensor/systolic.h>
#include <utility>
#include <vector>
Typedefs | |
typedef Tensor< double > | tensorT |
typedef Function< double, 3 > | functionT |
typedef std::vector< functionT > | vecfuncT |
Functions | |
void | drot (long n, double *restrict a, double *restrict b, double s, double c, long inc) |
Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS) More... | |
template<typename T , std::size_t NDIM> | |
void | matrix_inner (DistributedMatrix< T > &A, const std::vector< Function< T, NDIM > > &f, const std::vector< Function< T, NDIM > > &g, bool sym=false) |
tensorT | distributed_localize_PM (World &world, const vecfuncT &mo, const vecfuncT &ao, const std::vector< int > &set, const std::vector< int > &at_to_bf, const std::vector< int > &at_nbf, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true, const bool doprint=false) |
typedef Tensor<double> tensorT |
tensorT distributed_localize_PM | ( | World & | world, |
const vecfuncT & | mo, | ||
const vecfuncT & | ao, | ||
const std::vector< int > & | set, | ||
const std::vector< int > & | at_to_bf, | ||
const std::vector< int > & | at_nbf, | ||
const double | thresh = 1e-9 , |
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const double | thetamax = 0.5 , |
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const bool | randomize = true , |
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const bool | doprint = false |
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) |
Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS)
void matrix_inner | ( | DistributedMatrix< T > & | A, |
const std::vector< Function< T, NDIM > > & | f, | ||
const std::vector< Function< T, NDIM > > & | g, | ||
bool | sym = false |
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) |
References madness::DistributedMatrix< T >::coldim(), madness::DistributedMatrix< T >::copy_from_replicated_patch(), madness::f, madness::g, madness::DistributedMatrix< T >::get_world(), m, madness::matrix_inner(), mpfr::min(), and madness::DistributedMatrix< T >::rowdim().
Referenced by kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), and MolecularSystem::load().