r12_fundamentals Module Reference

Radial fundamentals for Gaussian two-electron integrals. Entry m+1 stores order m. Private kernels provide unnormalized coefficients; the dispatcher returns their common multiplicative normalization separately. Gaussian-product attenuation and geometry prefactors belong to the caller. More...

Functions/Subroutines
subroutine, public	compute_r12_fundamentals (f, normalization, m_max, potential_type, rho, t, work, omega, cutoff_radius, scale_coulomb, scale_longrange, scale_gaussian)
	Compose radial kernels before applying their common normalization.

Detailed Description

Radial fundamentals for Gaussian two-electron integrals. Entry m+1 stores order m. Private kernels provide unnormalized coefficients; the dispatcher returns their common multiplicative normalization separately. Gaussian-product attenuation and geometry prefactors belong to the caller.

Function/Subroutine Documentation

compute_r12_fundamentals()

subroutine, public r12_fundamentals::compute_r12_fundamentals	(	real(dp), dimension(m_max + 1), intent(out)	f,
		real(dp), intent(out)	normalization,
		integer, intent(in)	m_max,
		integer, intent(in)	potential_type,
		real(dp), intent(in)	rho,
		real(dp), intent(in)	t,
		real(dp), dimension(m_max + 1), intent(inout)	work,
		real(dp), intent(in)	omega,
		real(dp), intent(in)	cutoff_radius,
		real(dp), intent(in)	scale_coulomb,
		real(dp), intent(in)	scale_longrange,
		real(dp), intent(in)	scale_gaussian )

Compose radial kernels before applying their common normalization.

Parameters

F	coefficients of orders zero through m_max, excluding normalization; MIX_LG includes its distinct component normalizations in F
normalization	common multiplicative normalization; one for MIX_LG
m_max	maximum order, nonnegative
potential_type	operator selector from input_constants
rho	reduced Gaussian exponent, positive
T	reduced squared distance between Gaussian product centers
work	reusable scratch space for composing radial kernels
omega	range-separation parameter; Gaussian operators use alpha=omega**2
cutoff_radius	cutoff parameter for truncated Coulomb and TShPSC
scale_coulomb	Coulomb coefficient in mixed operators
scale_longrange	long-range coefficient in mixed operators
scale_gaussian	Gaussian coefficient in mixed operators

Note

Spatial screening and table initialization belong to the caller.

Definition at line 157 of file r12_fundamentals.F.

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