[Wien] WIEN2k_COMPILER issue with WIEN2k 19.1

[Hitoshi TAKAMURA]

FYI, libxc can be pulled from GitLab as you may know. See the following URL in detail:
https://gitlab.com/libxc/libxc

--
Hitoshi Takamura
Tohoku Univ., Japan

> 2019/08/30 15:11、Gavin Abo <gsabo at crimson.ua.edu>のメール:
> 
> Yes, for serial build, the third line could be empty as
> 
> parallel:
> 
> Regarding libxc, that is library that gives you access to many more functionals that you can use with WIEN2k.  There are 400 of them according to [ https://doi.org/10.1016/j.softx.2017.11.002 ].
> 
> The libxc website [ http://www.tddft.org/programs/Libxc ] appears to be not working right now.  However, look on it for its list of functionals when it is working again.
> 
> Also, some of the libxc information in the WIEN2k 19.1 usersguide can be found in section "7.1.3 Input" on page 120 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
> 
> On 8/29/2019 10:08 PM, Zhu, Jianxin wrote:
>> Hi Gavin,
>> 
>> Thanks for the suggestion.
>> I tried your way (by removing both WIEN2k_INSTALLDATE  and WIEN2k_COMPILER all together), and it indeed works fine.
>> On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines as you mentioned (except that an empty value for the third line for a serial build).
>> 
>> In the thread [1], what purpose the libxc is used for?
>> 
>> Best,
>> 
>> Jianxin
>> 
>> #############################
>> Jian-Xin Zhu, Ph.D
>> Theoretical Division, MS B262
>> Los Alamos National Laboratory
>> Los Alamos, New Mexico 87545
>> Phone: (505) 667 2363 (T-4);
>> (505) 667 6602 (CINT)
>> Fax: (505) 665 4063
>> Email: jxzhu.at.lanl.gov
>> URL: http://cint.lanl.gov
>> ##############################
>>  
>> On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" <wien-bounces at zeus.theochem.tuwien.ac.at on behalf of gsabo at crimson.ua.edu> wrote:
>> 
>>     The WIEN2k_COMPILER should not have to preexist before running
>>     siteconfig_lapw.  Actually, it should be created the first time you run
>>     siteconfig_lapw, but it is not generated again after that.  However,
>>     WIEN2k_INSTALLDATE must not exist when it is run for the first time.  It
>>     was mention before that WIEN2k_INSTALLDATE needs to be removed to have
>>     that behavior [1].
>>          Perhaps siteconfig_lapw was ran once but it died or killed prematurely
>>     creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or
>>     maybe WIEN2k_COMPILER was created but something caused it to disappear
>>     from the system.
>>          Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the
>>     preferred way of getting WIEN2k_COMPILER.
>>          The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines:
>>          fortran:ifort
>>     c:icc
>>     parallel:mpiifort
>>          Do you have the three lines in the file you used from WIEN2k 18.2?  If
>>     so, I would expect that to work too without any problems.
>>          [1]
>>     https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html
>>          On 8/29/2019 9:19 AM, Zhu, Jianxin wrote:
>>     > Hello,
>>     >
>>     > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw.
>>     > During the specification of compilers, I encountered the problem
>>     >
>>     > sed: can't read ..../wien2k.19.1/WIEN2k_COMPILER: No such file or directory
>>     >
>>     > It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing.
>>     > As such, I copied WIEN2k_COMPILER from an earlier wien2k version.
>>     > I hope it will not cause side effects.
>>     >
>>     > Thanks,
>>     >
>>     > Jianxin
>>     >
>>     > #############################
>>     > Jian-Xin Zhu, Ph.D
>>     > Theoretical Division, MS B262
>>     > Los Alamos National Laboratory
>>     > Los Alamos, New Mexico 87545
>>     > Phone: (505) 667 2363 (T-4);
>>     > (505) 667 6602 (CINT)
>>     > Fax: (505) 665 4063
>>     > Email: jxzhu.at.lanl.gov
>>     > URL: http://cint.lanl.gov
>>     > ##############################
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