madness::RamanResults Class Reference

#include <Results.h>

Inheritance diagram for madness::RamanResults:

Collaboration diagram for madness::RamanResults:

Classes
struct	RamanModeRow

Public Member Functions
	RamanResults ()=default
void	from_json (const nlohmann::json &j) override
void	from_json (const nlohmann::json &j, RamanModeRow &row) const
std::string	key () const override
nlohmann::json	to_json () const override
	serialize the results to a JSON object
void	to_json (const RamanModeRow &row, nlohmann::json &j) const
Public Member Functions inherited from madness::ResultsBase
	ResultsBase ()=default
virtual	~ResultsBase ()=default

Public Attributes
Tensor< double >	normal_modes
std::vector< Tensor< double > >	polarizability_derivatives
std::vector< Tensor< double > >	polarizability_derivatives_normal_modes
std::vector< double >	polarization_frequencies
std::map< double, std::vector< RamanModeRow > >	raman_spectra
std::vector< double >	vibrational_frequencies

Constructor & Destructor Documentation

RamanResults()

madness::RamanResults::RamanResults ( )

default

Member Function Documentation

from_json() [1/2]

void madness::RamanResults::from_json ( const nlohmann::json &  j )

inlineoverridevirtual

Implements madness::ResultsBase.

References from_json(), polarizability_derivatives, polarizability_derivatives_normal_modes, polarization_frequencies, raman_spectra, and vibrational_frequencies.

from_json() [2/2]

void madness::RamanResults::from_json ( const nlohmann::json &  j, RamanModeRow &  row  ) const

inline

References madness::RamanResults::RamanModeRow::alpha2, madness::RamanResults::RamanModeRow::beta2, madness::RamanResults::RamanModeRow::dep_ratio, madness::RamanResults::RamanModeRow::depol_int, madness::RamanResults::RamanModeRow::freq_cm1, madness::RamanResults::RamanModeRow::mode, and madness::RamanResults::RamanModeRow::pol_int.

Referenced by from_json().

key()

std::string madness::RamanResults::key ( ) const

inlineoverridevirtual

Implements madness::ResultsBase.

to_json() [1/2]

nlohmann::json madness::RamanResults::to_json ( ) const

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References polarizability_derivatives, polarizability_derivatives_normal_modes, polarization_frequencies, raman_spectra, to_json(), and vibrational_frequencies.

Referenced by to_json().

to_json() [2/2]

void madness::RamanResults::to_json ( const RamanModeRow &  row, nlohmann::json &  j  ) const

inline

References madness::RamanResults::RamanModeRow::alpha2, madness::RamanResults::RamanModeRow::beta2, madness::RamanResults::RamanModeRow::dep_ratio, madness::RamanResults::RamanModeRow::depol_int, madness::RamanResults::RamanModeRow::freq_cm1, madness::RamanResults::RamanModeRow::mode, and madness::RamanResults::RamanModeRow::pol_int.

Member Data Documentation

normal_modes

Tensor<double> madness::RamanResults::normal_modes

polarizability_derivatives

std::vector<Tensor<double> > madness::RamanResults::polarizability_derivatives

Referenced by from_json(), and to_json().

polarizability_derivatives_normal_modes

std::vector<Tensor<double> > madness::RamanResults::polarizability_derivatives_normal_modes

Referenced by from_json(), and to_json().

polarization_frequencies

std::vector<double> madness::RamanResults::polarization_frequencies

Referenced by from_json(), and to_json().

raman_spectra

std::map<double, std::vector<RamanModeRow> > madness::RamanResults::raman_spectra

Referenced by from_json(), and to_json().

vibrational_frequencies

std::vector<double> madness::RamanResults::vibrational_frequencies

Referenced by from_json(), and to_json().

---

The documentation for this class was generated from the following file:

• Results.h