lri_optimize_ri_basis_types Module Reference

sets the environment for optimization of exponents and contraction coefficients of the lri auxiliary lri : local resolution of the identity More...

Data Types
type	lri_opt_type

Functions/Subroutines
subroutine, public	create_lri_opt (lri_opt)
	creates lri_opt
subroutine, public	deallocate_lri_opt (lri_opt)
	deallocates lri_opt
subroutine, public	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	orthonormalize_gcc (gcc, gto_basis_set, lri_opt)
	orthonormalize contraction coefficients using Gram-Schmidt

Detailed Description

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

History

created Dorothea Golze [12.2014]

Authors

Dorothea Golze

Function/Subroutine Documentation

create_lri_opt()

subroutine, public lri_optimize_ri_basis_types::create_lri_opt

(

type(lri_opt_type), pointer

lri_opt

)

creates lri_opt

Parameters

lri_opt

optimization environment

Definition at line 76 of file lri_optimize_ri_basis_types.F.

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deallocate_lri_opt()

subroutine, public lri_optimize_ri_basis_types::deallocate_lri_opt

(

type(lri_opt_type), pointer

lri_opt

)

deallocates lri_opt

Parameters

lri_opt

optimization environment

Definition at line 102 of file lri_optimize_ri_basis_types.F.

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get_original_gcc()

subroutine, public lri_optimize_ri_basis_types::get_original_gcc	(	real(kind=dp), dimension(:, :, :), pointer	gcc_orig,
		type(gto_basis_set_type), pointer	gto_basis_set,
		type(lri_opt_type), pointer	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.

Parameters

gcc_orig	original contraction coefficient
gto_basis_set	gaussian type basis set
lri_opt	optimization environment

Definition at line 139 of file lri_optimize_ri_basis_types.F.

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orthonormalize_gcc()

subroutine, public lri_optimize_ri_basis_types::orthonormalize_gcc	(	real(kind=dp), dimension(:, :, :), pointer	gcc,
		type(gto_basis_set_type), pointer	gto_basis_set,
		type(lri_opt_type), pointer	lri_opt
	)

orthonormalize contraction coefficients using Gram-Schmidt

Parameters

gcc	contraction coefficient
gto_basis_set	gaussian type basis set
lri_opt	optimization environment

Definition at line 202 of file lri_optimize_ri_basis_types.F.

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