qs_finite_ao.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_finite_ao
	Shared finite-system AO position and SOC operators for post-SCF analyses.

Functions/Subroutines
subroutine, public	qs_finite_ao::finite_ao_positions (qs_env, positions)
	Analytic covariant first moments in the coordinate frame of SUBSYS/COORD.
subroutine, public	qs_finite_ao::finite_ao_soc (qs_env, soc_matrices)
	Validate and construct post-SCF GTH SOC components shared by finite AO analyses.