Add ingredients for periodic calculations #92
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q-posev
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scemama
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Apr 23, 2022
| | ~a~ | ~float~ | ~(3)~ | | | ||
| | ~b~ | ~float~ | ~(3)~ | | | ||
| | ~c~ | ~float~ | ~(3)~ | | | ||
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I don't like a,b, and c as names. :-)
Can you find something more explicit? (Maybe ask Sandro)
Also, can you add a description?
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It was Sandro who proposed this notation :-)
We can discuss the notations and descriptions during the WP2 meeting.
q-posev
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scemama
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May 29, 2022
* Add ingredients for periodic calculations * Add pbc group and k-point attribute * Fix dimensions for k_point * Remove dimensions for k_point * Update the JSON output block for the MO
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Following our discussion at UVSQ, I added a few entries in the
trex.orgfile, namelycellgroup and imaginary parts (see_imsuffix) of the following attributes:mo_coefficientao_1e_intgroupmo_1e_intgroupI have no experience with periodic calculations, so any comments/suggestions are welcomed.
This primarily concerns @ssorella and @kousuke-nakano.