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<p>Thanks. I will test that myself. Probably we will need this change with i1.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Saturday, June 20, 2020 8:29 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] libxc 5.0.0</font>
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<p>Thanks, I made the replacements as you described.</p>
<p><br>
</p>
<p>Then, when compiling libxc.F, I got several errors of:</p>
<p><br>
</p>
<p>Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to INTEGER(8)<br>
</p>
<p><br>
</p>
<p>The xc function calls such as<br>
</p>
<p><br>
</p>
<p>call xc_f90_lda_exc_vxc(xc_func,<font color="#ff0000">1</font>,rho(1),exc(1),vrho(1))<br>
</p>
<p><br>
</p>
<p>were not compiling as the integer value <font color="#ff0000">1</font> with the gfortran compiler was defaulting it to INTEGER(4) when it needed to be INTEGER(8). Following
<a class="moz-txt-link-freetext" href="https://stackoverflow.com/questions/24405760/fortran-passing-numbers-to-subroutines">
https://stackoverflow.com/questions/24405760/fortran-passing-numbers-to-subroutines</a> , I defined it to be integer 8:<br>
</p>
<p><br>
</p>
<p>integer*8 i1<br>
i1 = 1<br>
</p>
<p>call xc_f90_lda_exc_vxc(xc_func,i1,rho(1),exc(1),vrho(1))<br>
</p>
<p><br>
</p>
<p>If your interested in the complete set of changes, they can be seen in a text editor by looking at inputpars.patch and libxc.patch files that should be at:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a><br>
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<p><br>
</p>
<p>It is still experimental as I haven't ran any calculations yet (or tried compiling it with ifort) to see if there are any run-time errors or other problems, but WIEN2k 19.2 with libxc 5.0.0 did compile with gfortran successfully as shown below:</p>
<p><br>
</p>
<p>username@computername:~/Desktop$ cd ~<br>
username@computername:~$ lsb_release -a<br>
No LSB modules are available.<br>
Distributor ID: Ubuntu<br>
Description: Ubuntu 20.04 LTS<br>
Release: 20.04<br>
Codename: focal<br>
username@computername:~$ gfortran --version<br>
GNU Fortran (Ubuntu 9.3.0-10ubuntu2) 9.3.0<br>
Copyright (C) 2019 Free Software Foundation, Inc.<br>
This is free software; see the source for copying conditions. There is NO<br>
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.<br>
username@computername:~$ wget <a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz">
http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz</a><br>
...<br>
username@computername:~$ tar xvf down.php\?file\=5.0.0%2Flibxc-5.0.0.tar.gz <br>
...<br>
username@computername:~$ cd libxc-5.0.0/<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> autoreconf -i --force<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> ./configure FC=gfortran CC=gcc --prefix=$HOME/libxc-5.0.0<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> make<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> make check<br>
...<br>
PASS: xc-run_testsuite<br>
============================================================================<br>
Testsuite summary for libxc 5.0.0<br>
============================================================================<br>
# TOTAL: 1<br>
# PASS: 1<br>
# SKIP: 0<br>
# XFAIL: 0<br>
# FAIL: 0<br>
# XPASS: 0<br>
# ERROR: 0<br>
============================================================================<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> make install<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> ls ~/libxc-5.0.0/lib<br>
libxc.a libxcf90.a libxcf90.la libxc.la pkgconfig<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.0.0$">username@computername:~/libxc-5.0.0$</a> cd ~/WIEN2k/SRC_lapw0<br>
username@computername:~/WIEN2k/SRC_lapw0$ wget <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/inputpars.patch">
https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/inputpars.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_lapw0$ patch -b inputpars.F inputpars.patch <br>
patching file inputpars.F<br>
username@computername:~/WIEN2k/SRC_lapw0$ wget <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/libxc.patch">
https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/libxc.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_lapw0$ patch -b libxc.F libxc.patch <br>
patching file libxc.F<br>
username@computername:~/WIEN2k/SRC_lapw0$ cd ..<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: O<br>
...<br>
Selection: X<br>
...<br>
Selection:RS<br>
...<br>
Would you like to use LIBXC (that you have installed - usually not needed)? (y,N):
<br>
y<br>
...<br>
Do you want to automatically search for LIBXC installations? (Y,n):<br>
Y<br>
Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):<br>
/home/username/libxc-5.0.0<br>
...<br>
Pick one of the following (enter the number of the line of your choice or 0 to manually specify a path)!:<br>
/home/username/libxc-5.0.0/src/.libs/libxc.a<br>
/home/username/libxc-5.0.0/lib/libxc.a<br>
2<br>
...<br>
Selection:F<br>
Enter the name of your LIBXC fortran interface!: xcf90<br>
...<br>
Your current LIBXC options are:<br>
<br>
LIBXC_OPT: -DLIBXC -I/home/username/libxc-5.0.0/include<br>
LIBXC_LIBS: -L/home/username/libxc-5.0.0/lib -lxcf90 -lxc<br>
...<br>
Selection:B<br>
...<br>
Selection: S<br>
...<br>
Selection: R<br>
...<br>
Selection: S<br>
Which program to recompile? lapw0<br>
...<br>
Compile time errors (if any) were:<br>
<br>
<br>
Check file compile.msg in the corresponding SRC_* directory for the <br>
compilation log and more info on any compilation problem.<br>
...<br>
<br>
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<div class="moz-cite-prefix">On 6/13/2020 3:23 PM, Tran, Fabien wrote:<br>
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<p>I think that it is enough to replace all "_f03_" by "_f90_" i<span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">n libxc.F and </span><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">inputpars.F</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"> of
SRC_lapw0.</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu">
<gsabo@crimson.ua.edu></a><br>
<b>Sent:</b> Saturday, June 13, 2020 11:02 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">
wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> [Wien] libxc 5.0.0</font>
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<p>The libxc website [1] has a new version 5.0.0, but it doesn't compile with WIEN2k (version 19.2). I have linked in libxc 4.3.4 from [2] instead. Does anyone have a patch for using the version 5.0.0?</p>
<p><font face="Times New Roman">[1] <a class="moz-txt-link-freetext" href="https://www.tddft.org/programs/libxc/download/">
https://www.tddft.org/programs/libxc/download/</a></font></p>
<p><font face="Times New Roman">[2] <a class="moz-txt-link-freetext" href="https://www.tddft.org/programs/libxc/download/previous/">
https://www.tddft.org/programs/libxc/download/previous/</a></font></p>
<p>Thanks,</p>
<p>Gavin</p>
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