Hi,<div><br></div><div>I'm wondering is it possible to print the hamiltonian from a SCF calculation?</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月8日星期一 UTC+10 09:47:50<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;">Hi,<div><br></div><div>I was wondering when I print the kohn-sham matrix using <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html#KOHN_SHAM_MATRIX" 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/AO_MATRICES.html%23KOHN_SHAM_MATRIX&source=gmail&ust=1660180983889000&usg=AOvVaw11a6EbsXnT9V-EI62mdLf6">KOHN_SHAM_MATRIX</a>, could we also print the imaginary parts in the output file?</div><div><br></div><div>Best,</div><div>Hongyang</div></blockquote></div>

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