ac_corr.cc File Reference

#include <madness/world/MADworld.h>
#include <madness/mra/mra.h>
#include <madness/mra/funcplot.h>
#include <exception>
#include <iterator>
#include <list>
#include <madness/misc/info.h>
#include <madness/chem/AC.h>

Include dependency graph for ac_corr.cc:

Classes
class	xc_functor< NDIM >
	Functor for the exchange correlation potential. More...

Functions
int	main (int argc, char **argv)

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

interval limits for interpolation region

Coordinates of atoms

Vector for the atom information for all atoms of the molecule

atom information atom 1

put atoms in atom_information vector

Create ACParameters object (necessary to use AC class)

create an object of the AC class to calculate the correction

make xc_potential 1D WARNING: You have to change the code of the density function in the XC functor class to get the right density for your molecule

apply correction

difference between corrected and uncorrected standard potential

References madness::AC< NDIM >::apply(), madness::atom_information< NDIM >::charge, SafeMPI::COMM_WORLD, madness::atom_information< NDIM >::coord, madness::finalize(), madness::initialize(), k, L, param, madness::plot_plane(), madness::print(), madness::atom_information< NDIM >::R1, madness::atom_information< NDIM >::R2, madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::slater_radius(), madness::startup(), and thresh.