occ::core::EnergyComponents Class Reference

Storage class for components of energy, separated by the dot character. More...

#include <energy_components.h>

Inheritance diagram for occ::core::EnergyComponents:

Collaboration diagram for occ::core::EnergyComponents:

Public Member Functions
std::vector< std::string >	categories () const
	The categories in this set of energy components.
std::string	to_string () const

Detailed Description

Storage class for components of energy, separated by the dot character.

Really just a convenience wrapper around a hash map.

Member Function Documentation

categories()

std::vector< std::string > occ::core::EnergyComponents::categories

(

)

const

The categories in this set of energy components.

Returns

a std::vector<std::string> of category names

Category names are determined by finding keys separated by the . character, for example:

EnergyComponents comps{
  {"electronic.1e", 0.5},
  {"electronic.2e", 0.25},
  {"nuclear.relativistic", 0.2},
  {"exchange", 0.3},
};
 
// will return a vector of {"electronic", "nuclear"}
auto c = comps.categories();

to_string()

std::string occ::core::EnergyComponents::to_string

(

)

const

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

• /home/runner/work/occ/occ/include/occ/core/energy_components.h