Versioned Gaussian-basis snapshots for cross-geometry topology overlaps. Atomic units, full contraction coefficients, CP2K periodic atom images. More...

Functions/Subroutines
subroutine, public	topology_state_begin (qs_env, filename, nao, nband, npoint, nspin, ntotal, spin_channel, bands, unit)
	Write basis metadata; all ranks call, only the source writes.
subroutine, public	topology_state_point (unit, point, k, eigenvalues, coefficients)
	Write one point with eigenvalues in Hartree and physical AO coefficients.

Detailed Description

Versioned Gaussian-basis snapshots for cross-geometry topology overlaps. Atomic units, full contraction coefficients, CP2K periodic atom images.

Function/Subroutine Documentation

◆ topology_state_begin()

subroutine, public topology_state_io::topology_state_begin	(	type(qs_environment_type), pointer	qs_env,
		character(len=*), intent(in)	filename,
		integer, intent(in)	nao,
		integer, intent(in)	nband,
		integer, intent(in)	npoint,
		integer, intent(in)	nspin,
		integer, intent(in)	ntotal,
		integer, intent(in)	spin_channel,
		integer, dimension(:), intent(in)	bands,
		integer, intent(out)	unit )

Write basis metadata; all ranks call, only the source writes.

Parameters

qs_env	electronic structure environment
filename	snapshot file
nao	number of AO functions
nband	retained states
npoint	k-points
nspin	spinor components, one for a selected collinear channel
ntotal	all computed eigenvalues
spin_channel	collinear channel label
bands	retained band indices
unit	source output unit, -1 on other ranks

Definition at line 48 of file topology_state_io.F.

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◆ topology_state_point()

subroutine, public topology_state_io::topology_state_point	(	integer, intent(in)	unit,
		integer, intent(in)	point,
		real(kind=dp), dimension(3), intent(in)	k,
		real(kind=dp), dimension(:), intent(in)	eigenvalues,
		complex(kind=dp), dimension(:, :), intent(in)	coefficients )

Write one point with eigenvalues in Hartree and physical AO coefficients.