occ::mults::MultipoleConfig Struct Reference

Configuration for multipole computation from a crystal structure. More...

#include <crystal_energy_setup.h>

Public Attributes
std::string	method = "b3lyp"
	DFT method.
std::string	basis_set = "6-311G**"
	Basis set.
std::string	basename = "mol"
	Basename for cache files.
int	max_rank = 4
	Maximum multipole rank.

Detailed Description

Configuration for multipole computation from a crystal structure.

Member Data Documentation

basename

std::string occ::mults::MultipoleConfig::basename = "mol"

Basename for cache files.

basis_set

std::string occ::mults::MultipoleConfig::basis_set = "6-311G**"

Basis set.

max_rank

int occ::mults::MultipoleConfig::max_rank = 4

Maximum multipole rank.

method

std::string occ::mults::MultipoleConfig::method = "b3lyp"

DFT method.

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

• /home/runner/work/occ/occ/include/occ/mults/crystal_energy_setup.h