Thanks. I will test that myself. Probably we will need this change with i1.
________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu> Sent: Saturday, June 20, 2020 8:29 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] libxc 5.0.0 Thanks, I made the replacements as you described. Then, when compiling libxc.F, I got several errors of: Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to INTEGER(8) The xc function calls such as call xc_f90_lda_exc_vxc(xc_func,1,rho(1),exc(1),vrho(1)) were not compiling as the integer value 1 with the gfortran compiler was defaulting it to INTEGER(4) when it needed to be INTEGER(8). Following https://stackoverflow.com/questions/24405760/fortran-passing-numbers-to-subroutines , I defined it to be integer 8: integer*8 i1 i1 = 1 call xc_f90_lda_exc_vxc(xc_func,i1,rho(1),exc(1),vrho(1)) 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: https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2 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: username@computername:~/Desktop$ cd ~ username@computername:~$ lsb_release -a No LSB modules are available. Distributor ID: Ubuntu Description: Ubuntu 20.04 LTS Release: 20.04 Codename: focal username@computername:~$ gfortran --version GNU Fortran (Ubuntu 9.3.0-10ubuntu2) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. username@computername:~$ wget http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz ... username@computername:~$ tar xvf down.php\?file\=5.0.0%2Flibxc-5.0.0.tar.gz ... username@computername:~$ cd libxc-5.0.0/ username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> autoreconf -i --force ... username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> ./configure FC=gfortran CC=gcc --prefix=$HOME/libxc-5.0.0 ... username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> make ... username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> make check ... PASS: xc-run_testsuite ============================================================================ Testsuite summary for libxc 5.0.0 ============================================================================ # TOTAL: 1 # PASS: 1 # SKIP: 0 # XFAIL: 0 # FAIL: 0 # XPASS: 0 # ERROR: 0 ============================================================================ ... username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> make install ... username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> ls ~/libxc-5.0.0/lib libxc.a libxcf90.a libxcf90.la libxc.la pkgconfig username@computername:~/libxc-5.0.0$<mailto:username@computername:~/libxc-5.0.0$> cd ~/WIEN2k/SRC_lapw0 username@computername:~/WIEN2k/SRC_lapw0$ wget https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/inputpars.patch ... username@computername:~/WIEN2k/SRC_lapw0$ patch -b inputpars.F inputpars.patch patching file inputpars.F username@computername:~/WIEN2k/SRC_lapw0$ wget https://github.com/gsabo/WIEN2k-Patches/raw/master/19.2/libxc.patch ... username@computername:~/WIEN2k/SRC_lapw0$ patch -b libxc.F libxc.patch patching file libxc.F username@computername:~/WIEN2k/SRC_lapw0$ cd .. username@computername:~/WIEN2k$ ./siteconfig ... Selection: O ... Selection: X ... Selection:RS ... Would you like to use LIBXC (that you have installed - usually not needed)? (y,N): y ... Do you want to automatically search for LIBXC installations? (Y,n): Y Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): /home/username/libxc-5.0.0 ... Pick one of the following (enter the number of the line of your choice or 0 to manually specify a path)!: /home/username/libxc-5.0.0/src/.libs/libxc.a /home/username/libxc-5.0.0/lib/libxc.a 2 ... Selection:F Enter the name of your LIBXC fortran interface!: xcf90 ... Your current LIBXC options are: LIBXC_OPT: -DLIBXC -I/home/username/libxc-5.0.0/include LIBXC_LIBS: -L/home/username/libxc-5.0.0/lib -lxcf90 -lxc ... Selection:B ... Selection: S ... Selection: R ... Selection: S Which program to recompile? lapw0 ... Compile time errors (if any) were: Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. ... On 6/13/2020 3:23 PM, Tran, Fabien wrote: I think that it is enough to replace all "_f03_" by "_f90_" in libxc.F and inputpars.F of SRC_lapw0.? ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu> Sent: Saturday, June 13, 2020 11:02 PM To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] libxc 5.0.0 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? [1] https://www.tddft.org/programs/libxc/download/ [2] https://www.tddft.org/programs/libxc/download/previous/ Thanks, Gavin
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