Results.h File Reference

#include <madness/constants.h>
#include <madness/world/madness_exception.h>
#include <madness/chem/molecule.h>
#include <nlohmann/json.hpp>
#include <madness/tensor/tensor_json.hpp>
#include <optional>
#include <string>
#include <unordered_map>

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Classes
class	madness::CC2Results
class	madness::CISResults
class	madness::ConvergenceResults
	holds convergence results of the calculation More...
struct	madness::CISResults::excitation_info
class	madness::MetaDataResults
	holds metadata of the calculation More...
class	madness::OEPResults
class	madness::OptimizationResults
class	madness::PropertyResults
struct	madness::RamanResults::RamanModeRow
class	madness::RamanResults
class	madness::ResultsBase
class	madness::SCFResults
class	madness::VibrationalResults
class	madness::ZnemoResults

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

Typedefs
using	madness::SCFResultsTuple = std::tuple< SCFResults, PropertyResults, ConvergenceResults, OptimizationResults >

Functions
template<class T , class F >
void	madness::get_if_exists (const nlohmann::json &j, const std::string &key, std::optional< T > &opt, F &&from_json_fn)
bool	madness::has_data (const PropertyResults &p)
template<class T , class F >
void	madness::set_if_exists (nlohmann::json &j, const std::string &key, const std::optional< T > &opt, F &&to_json_fn)
template<class T >
Tensor< T >	madness::tensor_in (const nlohmann::json &j)
template<class T >
nlohmann::json	madness::tensor_out (const Tensor< T > &t)