#include <madness/world/world.h>#include <madness/mra/mra.h>#include <utility>#include <ctime>#include <cmath>#include <madness/tensor/tensor.h>#include <ii/systolic.h>
Include dependency graph for localize_boys.cc:
Functions | |
| template<typename T > | |
| DistributedMatrix< T > | plocalize_boys (World &world, const std::vector< Function< T, 3 > > &mo, const std::vector< int > &set, const double vtol, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true) |
| int | main (int argc, char **argv) |
Function Documentation
| int main | ( | int | argc, |
| char ** | argv | ||
| ) |
image of usage
References SafeMPI::COMM_WORLD, madness::error(), madness::finalize(), madness::initialize(), madness::print(), and madness::redirectio().
template<typename T >
| DistributedMatrix<T> plocalize_boys | ( | World & | world, |
| const std::vector< Function< T, 3 > > & | mo, | ||
| const std::vector< int > & | set, | ||
| const double | vtol, | ||
| const double | thresh = 1e-9, |
||
| const double | thetamax = 0.5, |
||
| const bool | randomize = true |
||
| ) |
This is an adapter function. returns a distributed and localized set
- Parameters
-
mo molecules set basis set
do print
number of molecule
make big matrix such like ... +—+-——+-——+-——+ | I | dip_x | dip_y | dip_z | +—+-——+-——+-——+
for all axis, make dipole function
image of usage
References madness::concatenate_rows(), madness::DistributedMatrix< T >::copyin(), madness::idMatrix(), madness::FunctionFactory< T, NDIM >::initial_level(), madness::matrix_inner(), madness::mul_sparse(), madness::SystolicMatrixAlgorithm< T >::solve(), and thresh.
