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I think it is of interest and we should be definitely consider the option. We could use it here...
<div>marco</div>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="font-family: Helvetica; font-size: 12px; ">Marco
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<div>On Apr 3, 2014, at 9:44 AM, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:</div>
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<blockquote type="cite">What is your opinion about re-implementing <br>
pseudopotentials in analytical form, that is, <br>
without going through the numerical form? <br>
Those who understand Italian may have a look <br>
at the attached message, concerning PP's in<br>
Hartwigsen-Goedecker-Hutter form<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222 <br>
<br>
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<span style="font-family:'Helvetica'; color:rgba(127, 127, 127, 1.0);"><b>From: </b>
</span><span style="font-family:'Helvetica';">Sebastiano Caravati <<a href="mailto:caravati@mater.unimib.it">caravati@mater.unimib.it</a>><br>
</span></div>
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<span style="font-family:'Helvetica'; color:rgba(127, 127, 127, 1.0);"><b>Subject:
</b></span><span style="font-family:'Helvetica';"><b>pseudi GTH</b><br>
</span></div>
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<span style="font-family:'Helvetica'; color:rgba(127, 127, 127, 1.0);"><b>Date: </b>
</span><span style="font-family:'Helvetica';">March 31, 2014 at 4:35:44 AM CDT<br>
</span></div>
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<span style="font-family:'Helvetica'; color:rgba(127, 127, 127, 1.0);"><b>To: </b>
</span><span style="font-family:'Helvetica';"><<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
</span></div>
<br>
<br>
Salve,<br>
<br>
sono un post-doc che lavora a Milano-Bicocca con Marco Bernasconi.<br>
<br>
La contatto perché di recente ho avuto bisogno di fare dei conti col pw usando gli stessi identici pseudi del cp2k, i cosiddetti GTH.<br>
<br>
Ora, nelle distribuzioni del pw c'è un comodo convertitore (cpmd2upf) che li digerisce tabulandoli su griglia ma la loro peculiarità è che non ne avrebbero bisogno dato che hanno un'espressione analitica e si scrivono in forma analitica anche gli elementi di
matrice in spazio reciproco senza fare integrali radiali.<br>
<br>
Io, più per divertimento personale che per reale necessità, mi sono messo a implementarli senza passare per le griglie. Le modifiche coinvolgono una decina di file del sorgente e, in un paio di test che ho fatto, i risultati vengono pressoché uguali a quelli
ottenuti usando gli pseudi convertiti via cpmd2upf.<br>
<br>
Resta vero che i GTH sono mediamente un po' duri, in "controtendenza" rispetto agli ultrasoffici, però mi chiedevo se la cosa potesse comunque essere interessante al punto da essere incorporata nelle versioni ufficiali di q.-espresso oppure se, visto che gli
pseudi convertiti col cpmd2upf vanno bene uguale, sia in realtà tutto un po' inutile...<br>
<br>
Un altro "pro" sarebbe che, quando si passa per il convertitore, gli pseudi perdono l'informazione relativistica che in realtà all'origine possiedono (anche se nessuno della comunità cp2k la usa). Invece con questa implementazione "nativa" si potrebbe recuperare
per conti spinorbita, anche se non mi sono mai messo a farlo perché non mi è ancora servito...<br>
<br>
Che ne dice? Vale la pena di parlarne?<br>
<br>
Grazie mille in anticipo dell'attenzione<br>
<br>
Sebastiano Caravati<br>
<br>
<br>
<br>
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</blockquote>
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