qs_finite_ao Module Reference

Shared finite-system AO position and SOC operators for post-SCF analyses. More...

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

Detailed Description

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

Author

Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg

Function/Subroutine Documentation

finite_ao_positions()

subroutine, public qs_finite_ao::finite_ao_positions	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	positions )

Analytic covariant first moments in the coordinate frame of SUBSYS/COORD.

Parameters

qs_env	Finite Quickstep environment
positions	Allocated X, Y, Z matrices, released by caller

Definition at line 41 of file qs_finite_ao.F.

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finite_ao_soc()

subroutine, public qs_finite_ao::finite_ao_soc	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	soc_matrices )

Validate and construct post-SCF GTH SOC components shared by finite AO analyses.

Parameters

qs_env	Restricted SCF environment with GTH SOC potentials
soc_matrices	Newly allocated SOC matrices, released by caller

Definition at line 76 of file qs_finite_ao.F.

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