QE7.6 H2O TDDFPT teaching packet
Inputs: fixed H2O geometry,16bohr cubic box,NC-PBE60/240Ry,Gamma,8electrons,12KSstates.
Run in allocated CPU resources:sbatch job.slurm; uses16MPI ranks and4for selected Davidson.
CPU partition requests56cores/exclusive according to cluster policy.
Source env.sh activates existing publicQE7.6 CPU build; no installation is performed.
View published real reference results only:bash show-reference.sh
Recalculate in allocated resources:bash run.sh (refuses an existing work/).
Re-analyze existing own native work:bash analyze-results.sh
Lanczos:200->400->1600->6400 actual native steps,3directions; separate10000-dimension osc extrapolation.
units=1 changes the photon-energy grid to eV; epsil remains Ry.
Davidson:one eigenstate closest to0.5Ry; original squared-residue threshold1e-6.
reference-results contains actual successful native outputs,coefficients,fullnumericarrays andindependentchecks.
Native S(E) and tensor units are retained; no cross-program absolute-intensity calibration is asserted.
Numerical matrix reproduction does not establish cell/cutoff/functional/full-spectrum convergence.
Private failed Davidson multi-state trials are not included as reference successes.
QE/pseudopotential provenance and original license are included.No private environment,wheels or executables.

Native optical S(E) amplitudes do not rescale when QE7.6 units switches0to1; actual equal-grid Ry/eV comparison checked. Plot/CSV explicitly retain native output scale,not a calibrated per-eV spectral density. Tensor chi follows its native energy-unit conversion.
