<div dir="ltr"><div dir="ltr"><div style="color:rgb(51,51,51);background-color:rgb(245,245,245);font-family:Consolas,"Courier New",monospace;font-size:14px;line-height:19px;white-space:pre"><div><span style="color:rgb(119,119,119)">#</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">CP2K 8.1 support request: exact nonperturbative Becke/Hirshfeld CDFT weight-grid export</span></div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Build identity</span></div><br><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> CP2K version: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">8.1</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Executable revision: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">git:0b61f2f</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Container release-source HEAD: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">0bfbd41a7402152da7b86a103d5d95a4184367d9</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Release tag: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">v8.1.0</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Wrapper SHA256: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">c786e567853dbe8fafb35a91ec25ba1ca8f5ea5c02d30f5cdf056719ce9bc2d1</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Input XML SHA256: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">728c139a1d87554490e67f0ab30f1f5c78f944dad5e87671894e1aa833f281f4</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Container executable: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">/cp2k/exe/local/cp2k.psmp</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> Container source root: </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">/cp2k/src</span><span style="color:rgb(119,119,119)">`</span></div><br><div>The wrapper/account path is intentionally omitted. The hashes above and the</div><div>attached sanitized identity CSV are sufficient to identify the inspected</div><div>build without exposing an HPC account path.</div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Narrow technical need</span></div><br><div>We need exact CP2K 8.1 Becke and Hirshfeld weight grids for offline integration</div><div>of local magnetization from already-converged, unconstrained spin-density</div><div>cubes. We want to preserve the original density and avoid running CDFT or an</div><div>electronic SCF merely to obtain the geometric/partition weight grid.</div><br><div>This request concerns method semantics and a minimal diagnostic interface</div><div>only. It does not claim that stock CP2K is wrong, and it does not request</div><div>scientific interpretation of any material.</div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Distinctions used in this request</span></div><br><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(68,140,39);font-weight:bold">Exact weight construction:</span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(75,105,198)"> running the original CP2K 8.1 Becke or</span></div><div><span style="color:rgb(75,105,198)"> Hirshfeld builder with fixed geometry, cell/PBC, grid, atom group, COEFF,</span></div><div><span style="color:rgb(75,105,198)"> atom-kind, and partition parameters.</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(68,140,39);font-weight:bold">Exact weight printing:</span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(75,105,198)"> writing that already-constructed CP2K PW grid</span></div><div><span style="color:rgb(75,105,198)"> through the original </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_print_weight_function</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)">/cube-writer path.</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(68,140,39);font-weight:bold">Nonperturbative measurement:</span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(75,105,198)"> obtaining the weight without changing or</span></div><div><span style="color:rgb(75,105,198)"> reoptimizing the electronic density.</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(68,140,39);font-weight:bold">CDFT outer-SCF perturbation:</span><span style="color:rgb(119,119,119);font-weight:bold">**</span><span style="color:rgb(75,105,198)"> adding </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">weight * STRENGTH</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)"> to the</span></div><div><span style="color:rgb(75,105,198)"> Kohn-Sham potential and updating the electronic state/multiplier.</span></div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Exact source references inspected</span></div><br><div><span style="color:rgb(119,119,119)">|</span> Routine <span style="color:rgb(119,119,119)">|</span> CP2K 8.1 source lines <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|---|---|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">read_constraint_definitions</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_utils.F:534-717</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">becke_constraint_init</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_utils.F:100-449</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">becke_constraint_low</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_methods.F:142-581</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">hirshfeld_constraint_init</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_utils.F:966-1086</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">create_shape_function</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">hirshfeld_methods.F:141-224</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">hirshfeld_constraint_low</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_methods.F:1153-1365</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_ks_cdft_constraint</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_ks_apply_restraints.F:62-128</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_constraint_integrate</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_methods.F:772-954</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_constraint_print</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_utils.F:1095-1249</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_print_weight_function</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_utils.F:1257-1301</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_ks_build_kohn_sham_matrix</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_ks_methods.F:207-899</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">sum_up_and_integrate</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_ks_utils.F:1195-1625</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_scf</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_scf.F:934-1144</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">outer_loop_gradient</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_outer_scf.F:102-174</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">outer_loop_update_qs_env</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_outer_scf.F:386-430</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><div><span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_control_release</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span> <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_cdft_types.F:419-493</span><span style="color:rgb(119,119,119)">`</span> <span style="color:rgb(119,119,119)">|</span></div><br><div><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_print_hirshfeld_density</span><span style="color:rgb(119,119,119)">`</span> is not present in the exact <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">/cp2k/src</span><span style="color:rgb(119,119,119)">`</span> tree;</div><div>both weight types use the common <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_print_weight_function</span><span style="color:rgb(119,119,119)">`</span> route.</div><br><div>Our revision-pinned source audit indicates that the low-level Becke/Hirshfeld</div><div>builders construct weights before <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_constraint_integrate</span><span style="color:rgb(119,119,119)">`</span> reads the</div><div>current density. The stock weight print is reached only after <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_scf</span><span style="color:rgb(119,119,119)">`</span></div><div>outer-loop initialization, although the print call precedes the first</div><div>constraint-potential addition in that Kohn-Sham build. We request confirmation</div><div>of the supported semantics and interface rather than asserting undocumented</div><div>API guarantees.</div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Questions</span></div><br><div><span style="color:rgb(119,119,119)">1.</span><span style="color:rgb(75,105,198)"> For CP2K 8.1, is there a supported stock-input route to initialize and</span></div><div><span style="color:rgb(75,105,198)"> print exact Becke/Hirshfeld CDFT weight grids without entering the CDFT</span></div><div><span style="color:rgb(75,105,198)"> outer-SCF loop?</span></div><br><div><span style="color:rgb(119,119,119)">2.</span><span style="color:rgb(75,105,198)"> For fixed geometry, real-space grid, atom group, COEFF, atom-kind, and</span></div><div><span style="color:rgb(75,105,198)"> partition parameters, are the Becke/Hirshfeld weight grids completely</span></div><div><span style="color:rgb(75,105,198)"> independent of the current electron density, current spin density, TARGET,</span></div><div><span style="color:rgb(75,105,198)"> STRENGTH, and current Lagrange multiplier?</span></div><br><div><span style="color:rgb(119,119,119)">3.</span><span style="color:rgb(75,105,198)"> Does </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">PROGRAM_RUN_INFO/WEIGHT_FUNCTION</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)"> print exactly the same weight grid</span></div><div><span style="color:rgb(75,105,198)"> regardless of the constrained electronic solution, even though the print</span></div><div><span style="color:rgb(75,105,198)"> call occurs after outer-loop initialization?</span></div><br><div><span style="color:rgb(119,119,119)">4.</span><span style="color:rgb(75,105,198)"> Is there an officially recommended internal routine or minimal driver for</span></div><div><span style="color:rgb(75,105,198)"> invoking the original CP2K 8.1 Becke/Hirshfeld weight builders and cube</span></div><div><span style="color:rgb(75,105,198)"> writer without running CDFT or electronic SCF?</span></div><br><div><span style="color:rgb(119,119,119)">5.</span><span style="color:rgb(75,105,198)"> Would a minimal source hook that constructs the weight, writes it, and</span></div><div><span style="color:rgb(75,105,198)"> exits before </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">cdft_constraint_integrate</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)">, constraint-potential building,</span></div><div><span style="color:rgb(75,105,198)"> electronic SCF, or CDFT outer-SCF optimization be considered semantically</span></div><div><span style="color:rgb(75,105,198)"> exact?</span></div><br><div><span style="color:rgb(119,119,119)">6.</span><span style="color:rgb(75,105,198)"> For Hirshfeld CDFT in CP2K 8.1, what implementation limitations affect</span></div><div><span style="color:rgb(75,105,198)"> ENERGY-only local-magnetization integration, weight printing, forces,</span></div><div><span style="color:rgb(75,105,198)"> geometry optimization, and MD?</span></div><br><div><span style="color:rgb(119,119,119)">7.</span><span style="color:rgb(75,105,198)"> Can multiple </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">ATOM_GROUP</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)"> weight grids, for example R0/R1/R2 and a separate</span></div><div><span style="color:rgb(75,105,198)"> HSO4 monitoring region, be generated in one invocation without activating</span></div><div><span style="color:rgb(75,105,198)"> coupled constraints?</span></div><br><div><span style="color:rgb(119,119,119)">8.</span><span style="color:rgb(75,105,198)"> What metadata must be preserved to guarantee exact offline integration of</span></div><div><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">integral w(r)[rho_alpha(r)-rho_beta(r)] dr</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)"> against existing spin-density</span></div><div><span style="color:rgb(75,105,198)"> cubes, including grid origin, axes, stride, cell/PBC, atom order/kinds,</span></div><div><span style="color:rgb(75,105,198)"> partition settings, group/COEFF mapping, and numeric print precision?</span></div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Candidate minimal interface for review</span></div><br><div>After normal input, subsystem, <span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">qs_env</span><span style="color:rgb(119,119,119)">`</span>, MGRID, and PW-pool initialization:</div><br><div><span style="color:rgb(119,119,119)">1.</span><span style="color:rgb(75,105,198)"> allocate one weight PW grid per group using the stock lifetime pattern;</span></div><div><span style="color:rgb(119,119,119)">2.</span><span style="color:rgb(75,105,198)"> call the original Becke or Hirshfeld </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">init</span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(75,105,198)"> and low-level builder;</span></div><div><span style="color:rgb(119,119,119)">3.</span><span style="color:rgb(75,105,198)"> call the original common weight cube writer;</span></div><div><span style="color:rgb(119,119,119)">4.</span><span style="color:rgb(75,105,198)"> hash/write provenance metadata;</span></div><div><span style="color:rgb(119,119,119)">5.</span><span style="color:rgb(75,105,198)"> release all temporary grids; and</span></div><div><span style="color:rgb(119,119,119)">6.</span><span style="color:rgb(75,105,198)"> exit before density integration, Kohn-Sham potential construction,</span></div><div><span style="color:rgb(75,105,198)"> electronic SCF, or outer-SCF optimization.</span></div><br><div>No patch, build, input, or calculation is included with this request.</div><br><div><span style="color:rgb(119,119,119)">##</span><span style="color:rgb(170,55,49)"> </span><span style="color:rgb(170,55,49);font-weight:bold">Lightweight attachments</span></div><br><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_CDFT_weight_evaluator_support_request.md</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_CDFT_weight_evaluator_minimal_context.txt</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_exact_source_identity_for_support.csv</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_CDFT_weight_call_graph_compact.csv</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_weight_function_dependency_matrix.csv</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_weight_print_timing_audit.csv</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_exact_weight_extraction_options.csv</span><span style="color:rgb(119,119,119)">`</span></div><div><span style="color:rgb(119,119,119)">-</span><span style="color:rgb(75,105,198)"> </span><span style="color:rgb(119,119,119)">`</span><span style="color:rgb(156,93,39)">CP2K81_exact_weight_source_excerpts_compact.txt</span><span style="color:rgb(119,119,119)">`</span></div><br><div>No coordinates, WFN, trajectory, cube, binary, full source tree, proprietary</div><div>data, or unrelated project details are attached.</div><br></div></div></div> <p></p> -- <br /> 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