madness/api-doc/distpm_8h_source.html

#ifndef MADNESS_DISTPM_H

#define MADNESS_DISTPM_H


#include<madness/chem/MolecularOrbitals.h>

#include<madness/chem/molecularbasis.h>

#include<madness/chem/molecule.h>

#include <madness/tensor/distributed_matrix.h>


namespace madness {


extern DistributedMatrix<double> distributed_localize_PM(World& world,

                                                         const std::vector<Function<double, 3>>& mo,

                                                         const std::vector<Function<double, 3>>& 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);

}


#endif // MADNESS_DISTPM_H

MolecularOrbitals.h

madness::DistributedMatrix
Manages data associated with a row/column/block distributed array.
Definition distributed_matrix.h:388

madness::Function
A multiresolution adaptive numerical function.
Definition mra.h:139

madness::World
A parallel world class.
Definition world.h:132

distributed_matrix.h

molecularbasis.h

molecule.h

madness
Namespace for all elements and tools of MADNESS.
Definition DFParameters.h:10

madness::distributed_localize_PM
DistributedMatrix< double > 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, const double thetamax, const bool randomize, const bool doprint)
Definition distpm.cc:296

madness::nonlinear_vector_solver
static XNonlinearSolver< std::vector< Function< T, NDIM > >, T, vector_function_allocator< T, NDIM > > nonlinear_vector_solver(World &world, const long nvec)
Definition nonlinsol.h:371

at_to_bf
static std::vector< int > at_to_bf
Definition preal.cc:19

at_nbf
static std::vector< int > at_nbf
Definition preal.cc:19

thresh
static const double thresh
Definition rk.cc:45

e
void e()
Definition test_sig.cc:75