Gaussian-product geometry and radial seeds shared by four-center evaluation and screening. More...

Functions/Subroutines
subroutine, public	prepare_eri4_pair (ra, rb, zeta, zetb, rab2, pair, image)
	Prepare one Gaussian pair, retaining the caller's image topology and screening metadata.
subroutine, public	prepare_eri4_product (pair_a, pair_b, m_max, product)
	Prepare the image-independent quartet data once per combination of Gaussian pairs.
subroutine, public	prepare_eri4_primitive (product, image_a, image_b, attenuation, pq2, potential_parameter, params)
	Complete a prepared quartet for one selected image, including normalized radial seeds.

Detailed Description

Gaussian-product geometry and radial seeds shared by four-center evaluation and screening.

Function/Subroutine Documentation

subroutine, public four_center_integral_preparation::prepare_eri4_pair	(	real(dp), dimension(3), intent(in)	ra,
		real(dp), dimension(3), intent(in)	rb,
		real(dp), intent(in)	zeta,
		real(dp), intent(in)	zetb,
		real(dp), intent(in)	rab2,
		type(eri4_pgf_pair_type), intent(inout)	pair,
		type(eri4_pgf_image_type), intent(inout)	image )

Prepare one Gaussian pair, retaining the caller's image topology and screening metadata.

Parameters

ra	first center
rb	second center in the selected image
zeta	first Gaussian exponent
zetb	second Gaussian exponent
rab2	squared center distance, reusable across primitive pairs
pair	exponent data; image-list ownership is unchanged
image	product center and logarithmic Gaussian attenuation for this image

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subroutine, public four_center_integral_preparation::prepare_eri4_product	(	type(eri4_pgf_pair_type), intent(in)	pair_a,
		type(eri4_pgf_pair_type), intent(in)	pair_b,
		integer, intent(in)	m_max,
		type(eri4_pgf_product_type), intent(inout)	product )

Prepare the image-independent quartet data once per combination of Gaussian pairs.

Parameters

pair_a	bra Gaussian pair
pair_b	ket Gaussian pair
m_max	maximum radial order, including any derivative increment
product	reusable template; centers and radial seeds are filled for each selected image

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subroutine, public four_center_integral_preparation::prepare_eri4_primitive	(	type(eri4_pgf_product_type), intent(in)	product,
		type(eri4_pgf_image_type), intent(in)	image_a,
		type(eri4_pgf_image_type), intent(in)	image_b,
		real(dp), intent(in)	attenuation,
		real(dp), intent(in)	pq2,
		type(coulomb_operator_type), intent(in)	potential_parameter,
		type(eri4_pgf_product_type), intent(inout)	params )

Complete a prepared quartet for one selected image, including normalized radial seeds.

Parameters

product	image-independent quartet template
image_a	bra pair geometry
image_b	ket pair geometry after the caller's image translation
attenuation	exponential of the two pair logarithmic attenuations, reusable across translations
pq2	squared product-center distance, already available from cutoff screening
potential_parameter	radial operator parameters
params	complete primitive in original center order, ready for backend permutation

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