lri_optimize_ri_basis.F File Reference

#include "./base/base_uses.f90"

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Modules
module	lri_optimize_ri_basis
	Optimizes exponents and contraction coefficients of the lri auxiliary basis sets using the UOBYQA minimizer lri : local resolution of the identity.

Functions/Subroutines
subroutine, public	lri_optimize_ri_basis::optimize_lri_basis (qs_env)
	optimizes the lri basis set
subroutine, public	lri_optimize_ri_basis::get_condition_number_of_overlap (lri_env)
	get condition number of overlap matrix