lri_optimize_ri_basis_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	lri_optimize_ri_basis_types::lri_opt_type

Modules
module	lri_optimize_ri_basis_types
	sets the environment for optimization of exponents and contraction coefficients of the lri auxiliary lri : local resolution of the identity

Functions/Subroutines
subroutine, public	lri_optimize_ri_basis_types::create_lri_opt (lri_opt)
	creates lri_opt
subroutine, public	lri_optimize_ri_basis_types::deallocate_lri_opt (lri_opt)
	deallocates lri_opt
subroutine, public	lri_optimize_ri_basis_types::get_original_gcc (gcc_orig, gto_basis_set, lri_opt)
	primitive Cartesian Gaussian functions are normalized. The normalization factor is included in the Gaussian contraction coefficients. Division by this factor to get the original gcc.
subroutine, public	lri_optimize_ri_basis_types::orthonormalize_gcc (gcc, gto_basis_set, lri_opt)
	orthonormalize contraction coefficients using Gram-Schmidt