(git:0de0cc2)
lri_optimize_ri_basis.F File Reference

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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 More...
 
subroutine, public lri_optimize_ri_basis::get_condition_number_of_overlap (lri_env)
 get condition number of overlap matrix More...