MADNESS 0.10.1
Namespaces | Functions
GuessFactory.cc File Reference
#include "GuessFactory.h"
Include dependency graph for GuessFactory.cc:

Namespaces

namespace  madness
 Namespace for all elements and tools of MADNESS.
 
namespace  madness::guessfactory
 

Functions

real_function_3d madness::guessfactory::apply_polynomial_exop (real_function_3d &f, const std::string &exop_input, coord_3d center, const bool &fence)
 convenience wrapper
 
vector_real_function_3d madness::guessfactory::apply_polynomial_exop (vector_real_function_3d &vf, const std::string &exop_input, std::vector< coord_3d > centers, const bool &fence)
 
coord_3d madness::guessfactory::compute_centroid (const real_function_3d &f)
 compute the centroid of a function i.e. c[xi]=<f|xi|f>/<f|f> i.e. position expectation value
 
template std::vector< coord_3dmadness::guessfactory::compute_centroids (const std::vector< Function< double, 3 > > &vf)
 
template std::vector< coord_3dmadness::guessfactory::compute_centroids (const std::vector< Function< double_complex, 3 > > &vf)
 
template<typename T , std::size_t NDIM>
std::vector< coord_3dmadness::guessfactory::compute_centroids (const std::vector< Function< T, NDIM > > &vf)
 
std::vector< std::string > madness::guessfactory::make_auto_polynom_strings (const size_t order)
 Makes an automated excitation operator string for the excitation operators needed to create virtuals from the reference orbitals.
 
std::vector< std::string > madness::guessfactory::make_predefined_exop_strings (const std::string what)
 Makes an excitation operator string based on predefined keywords.