topology_snapshot Module Reference

Reader and physical moving-basis links for version-1 topology snapshots. More...

Data Types
type	snapshot_type

Functions/Subroutines
subroutine, public	read_snapshot (filename, point, state)
	Read a single point, retaining only its states; reject malformed/truncated exports.
subroutine, public	snapshot_overlap (a, b, ka, kb, overlap)
	Apply screened Gaussian cross-geometry operator by atom blocks, without a dense AO matrix.
subroutine, public	check_snapshot (a, metric_tol, gap_tol, metric_error, gap)
	Check AO-metric normalization and separation at every selected/excluded boundary.
subroutine, public	check_snapshot_seam (a, b, permutation, tolerance)
	Check explicitly prescribed atom permutation, periodic translations and basis at a seam.

Detailed Description

Reader and physical moving-basis links for version-1 topology snapshots.

Function/Subroutine Documentation

read_snapshot()

subroutine, public topology_snapshot::read_snapshot	(	character(len=*), intent(in)	filename,
		integer, intent(in)	point,
		type(snapshot_type), intent(out)	state )

Read a single point, retaining only its states; reject malformed/truncated exports.

Parameters

filename	Version-1 STATE_EXPORT file
point	One-based point index
state	Selected frame

Definition at line 53 of file topology_snapshot.F.

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snapshot_overlap()

subroutine, public topology_snapshot::snapshot_overlap	(	type(snapshot_type), intent(in)	a,
		type(snapshot_type), intent(in)	b,
		real(kind=dp), dimension(3), intent(in)	ka,
		real(kind=dp), dimension(3), intent(in)	kb,
		complex(kind=dp), dimension(:, :), intent(out)	overlap )

Apply screened Gaussian cross-geometry operator by atom blocks, without a dense AO matrix.

Parameters

a	Left physical state
b	Right physical state
ka	Unwrapped left fractional k-point
kb	Unwrapped right fractional k-point
overlap	Selected-state overlap including all spinor components

Definition at line 242 of file topology_snapshot.F.

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check_snapshot()

subroutine, public topology_snapshot::check_snapshot	(	type(snapshot_type), intent(in)	a,
		real(kind=dp), intent(in)	metric_tol,
		real(kind=dp), intent(in)	gap_tol,
		real(kind=dp), intent(out)	metric_error,
		real(kind=dp), intent(out)	gap )

Check AO-metric normalization and separation at every selected/excluded boundary.

Parameters

a	Physical frame to validate
metric_tol	Maximum entrywise error in C^dagger S C minus identity
gap_tol	Minimum sampled selected/excluded-band separation in hartree
metric_error	Observed normalization error
gap	Smallest sampled selected/excluded-band separation in hartree

Definition at line 367 of file topology_snapshot.F.

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check_snapshot_seam()

subroutine, public topology_snapshot::check_snapshot_seam	(	type(snapshot_type), intent(in)	a,
		type(snapshot_type), intent(in)	b,
		integer, dimension(:), intent(in)	permutation,
		real(kind=dp), intent(in)	tolerance )

Check explicitly prescribed atom permutation, periodic translations and basis at a seam.

Parameters

a	Start frame
b	Endpoint frame
permutation	One-based endpoint-atom to start-atom map
tolerance	Absolute tolerance for geometry and basis agreement

Definition at line 402 of file topology_snapshot.F.

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