Dear cp2k developers,<div><br></div><div>I'm wondering would it be possible to develop the function that can write the eigenvector into CSR format as well (same as <a href="https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html">KS_CSR_WRITE</a>)? Because I found writing the eigenvector directly into the output file using <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#list_COEFFICIENTS">COEFFICIENTS</a> will make the size of the output file super large and make calculations very slow because it will write it in every SCF cycle (especially for large systems).</div><div><br></div><div>Regards,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月21日星期日 UTC-4 21:52:04<ma455...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear cp2k developers,<div><br></div><div>I'm wondering if I would like to write eigenvectors into a CSR file like <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT.html&source=gmail&ust=1665060186134000&usg=AOvVaw08Wy40NFdDtHaTXq2UleKC">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1665060186135000&usg=AOvVaw0vIMQy3MFoArtRcnd4yT3s">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1665060186135000&usg=AOvVaw2u0lFbQWap-jGiGjD0CM1i">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1665060186135000&usg=AOvVaw1LzeHssiQsXWHRpMJSUbIz">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html&source=gmail&ust=1665060186135000&usg=AOvVaw0vcIVqFy2QQFrLNpEQj8bX">KS_CSR_WRITE</a>, what files and contents do I need to modify?</div><div><br></div><div>I'm an absolute newbie in Fortran. I have tried adding same subroutine like <b>write_ks_matrix_csr</b> in the file <b>qs_scf_csr_write.F</b>. Then change specific keyword from <b>KS_CSR_WRITE</b> to <b>EVECT_CSR_WRITE</b> (I have added this keyword in <b>input_cp2k_dft.F</b> file). But there are still two things that I'm confused with:</div><div>(1) In the sobroutine of <b>write_ks_matrix_csr</b>, there is a line of </div><div>                          <b>TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER         ::   matrix_ks</b></div><div>      I'm wondering which matrix should I use in this eigenvector subroutine? Is it <b>mo_coeff</b>? i.e., </div><div>                           <b>TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER         ::   mo_coeff</b></div><div>      By the way, is using <b>DIMENSION(:, :)</b> correct for <b>mo_coeff</b>?</div><div>(2) There is also a function included in <b>write_ks_matrix_csr</b> called "<b>get_qs_env</b>". I have tried adding mo_coeff in all the locations that matrix_ks appeared in the <b>qs_environment_types.F</b> and <b>qs_ks_types.F</b> files. I'm wondering is this correct?</div><div><br></div><div>Overall, CP2K can be compiled sucessfully, but the EVECT_CSR_WRITE function does not work. Any help would be really appreciated.</div><div><br></div><div>Regards,</div><div>Hongyang</div></blockquote></div>

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