<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1431970915766_14935"><span>Dear Gerald, </span></div><div id="yui_3_16_0_1_1431970915766_14934"><span><br></span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span id="yui_3_16_0_1_1431970915766_14936">many many thanks, i was falsely assuming that integral transformation is only done for the active space.</span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span id="yui_3_16_0_1_1431970915766_17862">I need FCIDUMP for a subsequent dmrg calculation, but before dumping the integrals, i also need to perform orbital localization and rotation.</span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span><br></span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span id="yui_3_16_0_1_1431970915766_20051">Any way i already downloaded your wmme code. I may come back to you again.</span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span>Best wishes</span></div><div dir="ltr" id="yui_3_16_0_1_1431970915766_14937"><span>Martin</span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> Gerald Knizia <knizia@theochem.uni-stuttgart.de> schrieb am 20:46 Montag, 18.Mai 2015:<br> </font> </div> <br><br> <div class="y_msg_container">Dear Martin,<br clear="none">FCIDUMP is not meant for actual calculations in this way. It is more of<br clear="none">a debugging & experimenting tool, meant for cases in which the full<br clear="none">integral transformation is trivial(!) compared to what you intend to do<br clear="none">with it afterwards (that is, high-order coupled cluster, FCI-like<br clear="none">treatments, stochastic methods, etc). It is not for routine<br clear="none">calculations.<br clear="none"><br clear="none">Note also that fci computes the FULL integral transformation, not only<br clear="none">the active space integrals, as you seem to imply. The only orbitals<br clear="none">which get removed are core orbitals, but non-core closed and virtual<br clear="none">orbitals stay in.<br clear="none"><br clear="none">If you need more complex stuff, you could try to hack up your own<br clear="none">integrals. E.g., from fitting integrals via wmme (which is a program<br clear="none">available at my homepage and also comes with some python code for<br clear="none">reading Molpro xml files).<br clear="none"><br clear="none">Best wishes,<br clear="none">Gerald<br clear="none"><br clear="none"><br clear="none"><div class="yqt6997505742" id="yqtfd20732"><br clear="none">On Sat, 2015-05-16 at 17:27 +0000, Martin Spenke wrote:<br clear="none">> Thanks a lot Muammar, <br clear="none">> <br clear="none">> <br clear="none">> now i have another problem, i try to dump the 2-electron integrals by<br clear="none">> FCIDUMP keyword for 110 atoms, but regardless of using gdirect or<br clear="none">> not, <br clear="none">> it takes me huge huge amount of memory, any possible way to circumvent<br clear="none">> this ?<br clear="none">> I have 512 GB ram available and let it run on 16 processors, but it<br clear="none">> seems it is not enough to obtain FCIDUMP file.<br clear="none">> <br clear="none">> <br clear="none">> number of electrons : 6 <br clear="none">> considered occupied states : 3<br clear="none">> considered unoccupied states : 3<br clear="none">> The molecule has many orbitals but i am only interested in homo-lumo<br clear="none">> region, <br clear="none">> i do not figure it out why molpro needs such a huge amount of memory<br clear="none">> for dumping <br clear="none">> FCIDUMP file for this relatively small active space ?????<br clear="none">> <br clear="none">> <br clear="none">> Best wishes<br clear="none">> Martin<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Muammar El Khatib <<a shape="rect" ymailto="mailto:muammarelkhatib@gmail.com" href="mailto:muammarelkhatib@gmail.com">muammarelkhatib@gmail.com</a>> schrieb am 19:07<br clear="none">> Samstag, 16.Mai 2015:<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Hi Martin,<br clear="none">> <br clear="none">> On 14/05/15 21:19, Martin Spenke wrote:<br clear="none">> > Unfortunately my tmp file increase to some 200-300 GB, how can i<br clear="none">> avoid that<br clear="none">> > molpro writes the 2-electron integrals into the disk<br clear="none">> <br clear="none">> <br clear="none">> Check the GDIRECT directive in the manual:<br clear="none">> <br clear="none">> <a shape="rect" href="https://www.molpro.net/info/2012.1/doc/manual/node131.html" target="_blank">https://www.molpro.net/info/2012.1/doc/manual/node131.html</a><br clear="none">> <br clear="none">> <br clear="none">> Regards,<br clear="none">> <br clear="none">> -- <br clear="none">> Muammar El Khatib.<br clear="none">> <a shape="rect" href="http://muammar.me/" target="_blank">http://muammar.me </a>| <a shape="rect" href="http://proyectociencia.org/" target="_blank">http://proyectociencia.org</a><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Molpro-user mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br clear="none">> <a shape="rect" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Molpro-user mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br clear="none">> <a shape="rect" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br clear="none"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>