Functions/Subroutines
real(real64) function	qedse_qedmod (k1, k2)
	Estimates the QED self-energy of the `k`th orbital using the model operator approach described in [Shabev et al., 2013]. More...

subroutine	qedse_qedmod_wfinterpolate (k, p, q)
	Interpolate the GRASP orbital `k` onto the QEDMOD grid. More...

subroutine	qedse_qedmod_init

Function/Subroutine Documentation

◆ qedse_qedmod()

real(real64) function grasp_rciqed_qed_qedmod::qedse_qedmod	(	integer, intent(in)	k1,
		integer, intent(in)	k2
	)

Estimates the QED self-energy of the kth orbital using the model operator approach described in [Shabev et al., 2013].

The method relies on (modified) routines from the published implementation of the method [QEDMOD, 2015].

[Shabev et al., 2013] Shabaev, Tupitsyn and Yerokhin, Phys.Rev.A 88, 012513 (2013)
[QEDMOD, 2015] Shabaev, Tupitsyn and Yerokhin, Comp.Phys.Comm 189, 175–181 (2015)

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subroutine grasp_rciqed_qed_qedmod::qedse_qedmod_init ( )

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subroutine grasp_rciqed_qed_qedmod::qedse_qedmod_wfinterpolate	(	integer, intent(in)	k,
		real(real64), dimension(shab_maxii), intent(out)	p,
		real(real64), dimension(shab_maxii), intent(out)	q
	)

Interpolate the GRASP orbital k onto the QEDMOD grid.

p and q are the interpolated output arrays on the QEDMOD grid.

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logical grasp_rciqed_qed_qedmod::qedmod_initialized = .false.