occ::main::CubeConfig Struct Reference

#include <occ_cube.h>

Public Attributes
std::string	input_filename {""}
std::string	property {"electron_density"}
std::string	points_filename {""}
std::string	output_filename {"out.cube"}
std::string	spin {"both"}
std::string	functional {"blyp"}
int	mo_number {-1}
std::vector< int >	steps
std::vector< double >	da
std::vector< double >	db
std::vector< double >	dc
std::vector< double >	origin

Member Data Documentation

da

std::vector<double> occ::main::CubeConfig::da

db

std::vector<double> occ::main::CubeConfig::db

dc

std::vector<double> occ::main::CubeConfig::dc

functional

std::string occ::main::CubeConfig::functional {"blyp"}

input_filename

std::string occ::main::CubeConfig::input_filename {""}

mo_number

int occ::main::CubeConfig::mo_number {-1}

origin

std::vector<double> occ::main::CubeConfig::origin

output_filename

std::string occ::main::CubeConfig::output_filename {"out.cube"}

points_filename

std::string occ::main::CubeConfig::points_filename {""}

property

std::string occ::main::CubeConfig::property {"electron_density"}

spin

std::string occ::main::CubeConfig::spin {"both"}

steps

std::vector<int> occ::main::CubeConfig::steps

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

• /home/runner/work/occ/occ/include/occ/main/occ_cube.h