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

Functions/Subroutines
subroutine, public	optimize_lri_basis (qs_env)
	optimizes the lri basis set

subroutine, public	get_condition_number_of_overlap (lri_env)
	get condition number of overlap matrix

Detailed Description

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

History: created Dorothea Golze [05.2014]

Authors: Dorothea Golze

Function/Subroutine Documentation

◆ optimize_lri_basis()

subroutine, public lri_optimize_ri_basis::optimize_lri_basis ( type(qs_environment_type), pointer qs_env )

optimizes the lri basis set

Parameters

qs_env qs environment

Definition at line 98 of file lri_optimize_ri_basis.F.

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◆ get_condition_number_of_overlap()

subroutine, public lri_optimize_ri_basis::get_condition_number_of_overlap ( type(lri_environment_type), pointer lri_env )

get condition number of overlap matrix