<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Dayu,<br id="lineBreakAtBeginningOfMessage"><div><br><blockquote type="cite"><div>Am 30.07.2026 um 04:37 schrieb 'Dayu Zhu' via cp2k <cp2k@googlegroups.com>:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Dear CP2K developers and users,<br><br>I am following up with a much shorter version of my question.<br><br>For a fixed geometry, grid, and ATOM_GROUP definition, I need to export the exact CP2K Becke or Hirshfeld CDFT weight function without perturbing an already-converged electronic density.<br><br>Could you please clarify:<br><br>1. Is there a stock CP2K input option, in version 8.1 or a newer release, that prints the weight-function grid without running the CDFT outer SCF?</div></div></blockquote><div><ol start="1"><li><p>No. CP2K 8.1, as well as the current version, provides <code dir="ltr">CDFT%PROGRAM_RUN_INFO%WEIGHT_FUNCTION</code>, but this print key is only reached from an active CDFT calculation. There is currently no stock builder-only or print-only input mode that avoids the electronic/CDFT SCF path</p></li></ol></div><blockquote type="cite"><div><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">2. If not, would it be methodologically valid to add a minimal diagnostic hook that calls the existing CP2K weight builder and cube writer, and then exits before density integration, Kohn–Sham construction, constraint-potential application, and CDFT outer-SCF optimization?</div></div></blockquote><div><ol start="1"><li><p>Yes. For fixed geometry, cell, grid, atomic kinds and <code dir="ltr">ATOM_GROUP</code> definitions, the Becke and Hirshfeld weight functions are independent of the current molecular electron density. For <code dir="ltr">SHAPE_FUNCTION DENSITY</code>, the Hirshfeld builder uses isolated-atom reference densities rather than the converged molecular density</p></li></ol></div><blockquote type="cite"><div><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">A brief yes/no answer or a pointer to the relevant routine, example, or newer implementation would be very helpful.<br><br>The longer message below contains the source-level details, but no detailed review of those attachments is necessary to answer these two questions.</div></div></blockquote><div><p>A clean diagnostic implementation could initialize the normal QS/PW grid environment, allocate the group weight grids as done in <code dir="ltr">qs_ks_cdft_constraint</code>, call the existing constraint-specific initialization and low-level builder, write the grids with <code dir="ltr">cdft_print_weight_function</code>, and then return through normal cleanup before <code dir="ltr">scf_env_do_scf</code>. In CP2K 8.1 the low-level builders and cube writer are private, so a small public wrapper or refactoring would be required.</p><p>For an unsubsampled grid, <code dir="ltr">STRIDE 1 1 1</code> should be used. Please also note that the standard cube format is text-formatted and therefore does not preserve the full internal double precision.</p><p>Best regards, </p><p>Thomas Kühne</p></div><blockquote type="cite"><div><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br>Thank you very much for your time.<br><br>Best regards,<br>Dayu Zhu<br></div><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div class="gmail_quote gmail_quote_container" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div dir="ltr" class="gmail_attr">On Fri, 24 Jul 2026 at 13:12, Dayu Zhu <<a href="mailto:dayu.zhu@monash.edu">dayu.zhu@monash.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><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-wrap;"><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></blockquote></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">You received this message because you are subscribed to the Google Groups "cp2k" group.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">To unsubscribe from this group and stop receiving emails from it, send an email to<span class="Apple-converted-space"> </span></span><a href="mailto:cp2k+unsubscribe@googlegroups.com" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">cp2k+unsubscribe@googlegroups.com</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">To view this discussion visit<span class="Apple-converted-space"> </span></span><a href="https://groups.google.com/d/msgid/cp2k/CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv%3Dzfp32oH%2BWz0N-eQ%40mail.gmail.com?utm_medium=email&utm_source=footer" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://groups.google.com/d/msgid/cp2k/CAJ1za7wZVwZXNb_h4Ty2z49-AhxGu-xBxv%3Dzfp32oH%2BWz0N-eQ%40mail.gmail.com</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">.</span></div></blockquote></div><br></body></html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/EC955463-E3F8-41ED-B043-69A6298D2F85%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/EC955463-E3F8-41ED-B043-69A6298D2F85%40gmail.com</a>.<br />