Full Born-von-Karman AO operators at a frozen SCF potential. More...

Functions/Subroutines
subroutine, public	localizer_torus_operators (qs_env, grid, directions, do_soc, h, s, cosines, sines, soc)
	Lift scalar image operators and ordered Berry integrals to a full real-cell torus.
subroutine, public	torus_translation_operators (qs_env, grid, shifts, do_soc, h, s, translations, soc)
	Full AO torus with translated, periodized Gaussians instead of position coordinates.

Detailed Description

Full Born-von-Karman AO operators at a frozen SCF potential.

Function/Subroutine Documentation

subroutine, public qs_localizer_torus::localizer_torus_operators	(	type(qs_environment_type), pointer	qs_env,
		integer, dimension(3), intent(in)	grid,
		integer, dimension(:), intent(in)	directions,
		logical, intent(in)	do_soc,
		type(dbcsr_p_type), dimension(:), pointer	h,
		type(dbcsr_p_type), dimension(:), pointer	s,
		type(dbcsr_p_type), dimension(:), pointer	cosines,
		type(dbcsr_p_type), dimension(:), pointer	sines,
		type(dbcsr_p_type), dimension(:, :), pointer	soc )

Lift scalar image operators and ordered Berry integrals to a full real-cell torus.

Parameters

qs_env	Converged SCF environment, possibly symmetry reduced
grid	Gamma-centered property mesh, one in nonperiodic directions
directions	Oriented periodic directions
do_soc	Include physical-spin GTH SOC
h	Newly allocated scalar Hamiltonians on the torus
s	Newly allocated torus overlap
cosines	Newly allocated torus cosine matrices, in directions order
sines	Newly allocated sine matrices, indexed by lattice direction
soc	Newly allocated torus SOC components when requested

Note: No SCF weights or reconstructed occupied MOs enter. Keeping a real-cell AO basis also retains the standard physical time-reversal representation for the AII solver.

Definition at line 63 of file qs_localizer_torus.F.

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subroutine, public qs_localizer_torus::torus_translation_operators	(	type(qs_environment_type), pointer	qs_env,
		integer, dimension(3), intent(in)	grid,
		real(dp), dimension(:, :), intent(in)	shifts,
		logical, intent(in)	do_soc,
		type(dbcsr_p_type), dimension(:), pointer	h,
		type(dbcsr_p_type), dimension(:), pointer	s,
		type(dbcsr_p_type), dimension(:), pointer	translations,
		type(dbcsr_p_type), dimension(:, :), pointer	soc )

Full AO torus with translated, periodized Gaussians instead of position coordinates.

Parameters

qs_env	Converged SCF environment
grid	Full Gamma-centered property mesh
shifts	Cartesian translations in internal bohr
do_soc	Include post-SCF physical-spin GTH SOC
h	Newly allocated scalar torus Hamiltonians
s	Newly allocated torus metric
translations	Newly allocated nonsymmetric torus translation overlaps
soc	Newly allocated torus SOC components when requested

Definition at line 129 of file qs_localizer_torus.F.

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