topology_inversion Module Reference

Inversion action on CP2K Gaussian Bloch coefficients, including lattice phases. More...

Functions/Subroutines
subroutine, public	gaussian_inversion_action (qs_env, k, center, mapping, phase, tolerance, status)
	Construct sparse AO inversion at a TRIM for the operation r -> 2*center-r.

Detailed Description

Inversion action on CP2K Gaussian Bloch coefficients, including lattice phases.

Function/Subroutine Documentation

gaussian_inversion_action()

subroutine, public topology_inversion::gaussian_inversion_action	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(3), intent(in)	k,
		real(kind=dp), dimension(3), intent(in)	center,
		integer, dimension(:), intent(out)	mapping,
		complex(kind=dp), dimension(:), intent(out)	phase,
		real(kind=dp), intent(in)	tolerance,
		integer, intent(out)	status )

Construct sparse AO inversion at a TRIM for the operation r -> 2*center-r.

Parameters

qs_env	Electronic environment
k	Fractional reciprocal coordinate at a TRIM
center	Fractional inversion center in the user's cell setting
mapping	Target AO row for every source row
phase	AO parity times exp(+2*pi*i*k.L), with 2c-r_a=r_b+L
tolerance	Geometry tolerance in Bohr
status	Zero on success, negative if geometry/basis/periodicity is incompatible

Definition at line 40 of file topology_inversion.F.

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