auto_aux_basis.h File Reference

#include <occ/gto/gto.h>
#include <ankerl/unordered_dense.h>
#include <optional>

Include dependency graph for auto_aux_basis.h:

Classes
struct	occ::qm::AutoAuxResult
	Statistics about the auto auxiliary basis generation. More...

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more

Functions
AutoAuxResult	occ::qm::generate_auto_aux (const AOBasis &basis, double threshold=1e-7, std::optional< int > max_l=std::nullopt)
	Generate automatic auxiliary basis using pivoted Cholesky decomposition Based on Lehtola, J.