MADNESS 0.10.1
Namespaces | Functions
molecule.cc File Reference
#include <madness/tensor/tensor.h>
#include <madness/tensor/tensor_lapack.h>
#include <madness/constants.h>
#include <madness/world/world.h>
#include <madness/chem/molecule.h>
#include <madness/chem/gth_pseudopotential.h>
#include <madness/chem/atomutil.h>
#include <madness/misc/misc.h>
#include <iomanip>
#include <set>
Include dependency graph for molecule.cc:

Namespaces

namespace  madness
 Namespace for all elements and tools of MADNESS.
 

Functions

std::vector< std::string > madness::cubefile_header (std::string filename="input", const bool &no_orient=false)
 
static double madness::distance (double x1, double y1, double z1, double x2, double y2, double z2)
 
static double madness::distance_sq (double x1, double y1, double z1, double x2, double y2, double z2)
 
std::ostream & madness::operator<< (std::ostream &s, const Atom &atom)