Cell-gauge scalar/spinor reconstruction on independent complete property meshes. More...

Functions/Subroutines
subroutine, public	property_symmetry_plan (qs_env, k, grid, projection, backend, tolerance, points, representative, operation)
	Construct a geometric orbit plan; each reconstructed frame still needs H/S validation.
subroutine, public	property_symmetry_frame (points, representative, operation, k, source, soc, target, rotation, antiunitary, status)
	Reconstruct a target eigenframe with atomic image phases and physical SU(2)/Theta action.

Detailed Description

Cell-gauge scalar/spinor reconstruction on independent complete property meshes.

Function/Subroutine Documentation

subroutine, public qs_property_symmetry::property_symmetry_plan	(	type(qs_environment_type), pointer	qs_env,
		real(dp), dimension(:, :), intent(in)	k,
		integer, dimension(3), intent(in)	grid,
		real(dp), dimension(3, 3), intent(in)	projection,
		integer, intent(in)	backend,
		real(dp), intent(in)	tolerance,
		type(kpoint_type), pointer	points,
		integer, dimension(:), intent(out), allocatable	representative,
		integer, dimension(:), intent(out), allocatable	operation )

Construct a geometric orbit plan; each reconstructed frame still needs H/S validation.

Parameters

qs_env	Frozen property environment
k	Full mesh in fractional reciprocal coordinates
grid	Complete Gamma-centered property mesh dimensions
projection	Cartesian periodic-space projector
backend	Existing K290 or SPGLIB backend identifier
tolerance	Geometric symmetry tolerance
points	Owned irreducible k-point object; caller must release it
representative	Source irreducible index for each full point
operation	Source-to-target operation, zero identity or minus one time reversal

Definition at line 49 of file qs_property_symmetry.F.

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subroutine, public qs_property_symmetry::property_symmetry_frame	(	type(kpoint_type), pointer	points,
		integer, intent(in)	representative,
		integer, intent(in)	operation,
		real(dp), dimension(3), intent(in)	k,
		complex(dp), dimension(:, :), intent(in)	source,
		logical, intent(in)	soc,
		complex(dp), dimension(:, :), intent(out)	target,
		real(dp), dimension(3, 3), intent(out)	rotation,
		logical, intent(out)	antiunitary,
		integer, intent(out)	status )

Reconstruct a target eigenframe with atomic image phases and physical SU(2)/Theta action.

Parameters

points	Property symmetry plan
representative	Source index
operation	Signed operation index
k	Target point in the cell Fourier gauge
source	Source eigenframe
soc	Whether the frame is spin-major doubled
TARGET	Reconstructed frame, not rediagonalized or gauge-aligned
rotation	Cartesian spatial rotation for property tensors
antiunitary	Whether physical time reversal was applied
status	Zero on success; the caller must additionally check the target H/S eigensystem

Definition at line 122 of file qs_property_symmetry.F.

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