occ::qm::FchkReader::FchkBasis Struct Reference

#include <fchkreader.h>

Public Member Functions
void	print () const

Public Attributes
size_t	num_shells {0}
size_t	num_primitives {0}
std::vector< int >	shell_types
std::vector< int >	primitives_per_shell
std::vector< int >	shell2atom
std::vector< double >	primitive_exponents
std::vector< double >	contraction_coefficients
std::vector< double >	sp_contraction_coefficients
std::vector< double >	shell_coordinates

Member Function Documentation

print()

void occ::io::FchkReader::FchkBasis::print

(

)

const

Member Data Documentation

contraction_coefficients

std::vector<double> occ::io::FchkReader::FchkBasis::contraction_coefficients

num_primitives

size_t occ::io::FchkReader::FchkBasis::num_primitives {0}

num_shells

size_t occ::io::FchkReader::FchkBasis::num_shells {0}

primitive_exponents

std::vector<double> occ::io::FchkReader::FchkBasis::primitive_exponents

primitives_per_shell

std::vector<int> occ::io::FchkReader::FchkBasis::primitives_per_shell

shell2atom

std::vector<int> occ::io::FchkReader::FchkBasis::shell2atom

shell_coordinates

std::vector<double> occ::io::FchkReader::FchkBasis::shell_coordinates

shell_types

std::vector<int> occ::io::FchkReader::FchkBasis::shell_types

sp_contraction_coefficients

std::vector<double> occ::io::FchkReader::FchkBasis::sp_contraction_coefficients

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

• /home/runner/work/occ/occ/include/occ/qm/io/fchkreader.h