operator_diagnostics.cc File Reference

#include <madness/chem/CCStructures.h>
#include <madness/chem/operator_diagnostics.h>
#include <madness/mra/operator.h>
#include <cmath>
#include <iomanip>

Include dependency graph for operator_diagnostics.cc:

Namespaces
namespace	madness
	Namespace for all elements and tools of MADNESS.

Functions
template<typename T, std::size_t NDIM>
Tensor< T >	madness::pair_energy_weights (World &world, const std::vector< Function< T, NDIM/2 > > &observer, const Function< T, NDIM/2 > &phi_i_bra, const Function< T, NDIM/2 > &phi_j_bra, const std::vector< Function< T, NDIM/2 > > &occ_ket, const std::vector< Function< T, NDIM/2 > > &occ_bra, const SeparatedConvolution< T, NDIM/2 > &g12)
template Tensor< double >	madness::pair_energy_weights< double, 6 > (World &, const std::vector< Function< double, 3 > > &, const Function< double, 3 > &, const Function< double, 3 > &, const std::vector< Function< double, 3 > > &, const std::vector< Function< double, 3 > > &, const SeparatedConvolution< double, 3 > &)
template<typename T, std::size_t NDIM>
void	madness::print_pair_energy_report (const DiagnosticMatrix< T, NDIM > &dm, const std::vector< std::string > &pieces, const std::vector< double > &signs, const std::string &title)
template void	madness::print_pair_energy_report< double, 6 > (const DiagnosticMatrix< double, 6 > &, const std::vector< std::string > &, const std::vector< double > &, const std::string &)
template<typename T, std::size_t NDIM>
void	madness::print_pair_energy_report_RI (const DiagnosticMatrix< T, NDIM > &dm, const std::vector< std::string > &pieces, const std::vector< double > &signs, const Tensor< T > &W, double factor, const std::string &title)
template void	madness::print_pair_energy_report_RI< double, 6 > (const DiagnosticMatrix< double, 6 > &, const std::vector< std::string > &, const std::vector< double > &, const Tensor< double > &, double, const std::string &)
template<typename T, std::size_t NDIM>
void	madness::print_pair_energy_table_RI (const DiagnosticMatrix< T, NDIM > &dm, const std::vector< std::string > &pieces, const std::vector< std::string > &labels, const std::vector< double > &energy6d, const Tensor< T > &W, double factor, const std::string &title)
template void	madness::print_pair_energy_table_RI< double, 6 > (const DiagnosticMatrix< double, 6 > &, const std::vector< std::string > &, const std::vector< std::string > &, const std::vector< double > &, const Tensor< double > &, double, const std::string &)