<div dir="ltr">Dear Juerg,<div><br></div><div>I have been working in implementing the space group symmetry but I am a bit confused by the content of the x0 and g vectors as found in the subroutine geoopt_bfgs in the file bfgs_optimizer.F. From the various calls and manipulation of these vectors, I get they contained the 3*NATOM coordinates/forces of the system. Furthermore, they can contain the coordinates/forces for shells. There are also extra content which I assume are the unit cell parameters and the associated gradient. However, it is unclear where this extra information is located. From the various part of the code I read, I am under the impression that the cell gradient is located at the end of the g vector while the cell parameters are at the beginning of the x0 vector. I know this to be wrong due to various prints I have made and from how geoopt_bfgs works. Yet pieces of code like the one that follows (found in gopt_f77_methods.F) do not help making it clear:</div><div><br></div><div><div>IF (master == para_env%mepos) THEN ! we are on the master</div><div> CPASSERT(ASSOCIATED(gradient))</div><div> nparticle = force_env_get_nparticle(gopt_env%force_env)</div><div> nsize = 3*nparticle</div><div> CPASSERT((SIZE(gradient) == nsize+6))</div><div> CALL pack_subsys_particles(subsys=subsys, f=gradient(1:nsize), fscale=-1.0_dp)</div><div> CALL apply_cell_change(gopt_env, cell, gradient, update_forces=.TRUE.)</div><div> cell_gradient => gradient(nsize+1:nsize+6)</div></div><div><br></div><div>Would you have a summary of what to find each of these arrays depending on the type of calculation/options requested?</div><div><br></div><div>Many thanks,</div><div>Pierre</div><div><br><div><br>On Friday, November 8, 2019 at 8:31:32 AM UTC, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>point group / space group constraints are not possible.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Juerg Hutter Phone : ++41 44 635 4491
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<br>From: "Pierre-André Cazade"
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<br>Date: 11/07/2019 05:35PM
<br>Subject: [CP2K:12477] space group
<br>
<br>Dear users,
<br>
<br>Is there a way to conserve/constraint the space group of crystal when performing a CELL_OPT in the same way we can constraint the lattice system with the keywords KEEP_SYMMETRY and KEEP_ANGLES?
<br>
<br>Many thanks,
<br>Pierre
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