topology_state_io.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	topology_state_io::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_io::topology_state_point (unit, point, k, eigenvalues, coefficients)
	Write one point with eigenvalues in Hartree and physical AO coefficients.