Re: [Wien] Irrep output file

[Gavin Abo]

I'm not sure that I have the proper answers but given below is what I'm 
currently thinking they might be.
I am trying to extract irreducible representation of eigenvalues. I 
have obtained the case.outputirso and case.irrepso files. But I am not 
sure if I understood these files correctly. The Ci point group has two 
irreducible representations as listed in the file but many of the 
eigenstates are labelled by "??". Am I doing anything wrong?


The 3.99-0.00i  0.00+0.00i for band 109 for E and I values, 
respectively, look very close to 4.00+0.00i 0.00-0.00i for band 105. I 
wondering if perhaps there is some round off error where the ?? might 
indicate that the program was not able to identify a irreducible 
representation label corresponding to 3.99-0.00i  0.00+0.00i (since it 
would need to be 4.00+0.00i 0.00-0.00 to have G2+ + G2+ + G2- + G2- in 
this case).  I'm wondering if that would be effected by your k-mesh.  
Have you tried change it to see if the values change?  There is also a 
tolerance value (TOL variable) in SRC_irrep/wrtir.f that looks like it 
could be adjusted. Though, I would only fiddle with that as a last resort.


 The bands 105 -108 are four-fold degenerate with irrep of the double 
group G2+, G2+,G2-,G2-, respectively, right?


I believe you are right about that.

Also, can anyone please clarify what are the complex numbers under 
operators E and I?


Since in some point groups the characters can be complex [1], I guessing 
the developer for programming simplicity decided to output the results 
always in complex number notation even though in many cases it is only a 
real number.  For your calculation, it appears to be only be a real 
number as the imaginary part is zero (i.e., 0.00i).


[1] 
https://chem.libretexts.org/Courses/Pacific_Union_College/Quantum_Chemistry/12%3A_Group_Theory_-_The_Exploitation_of_Symmetry/12.06%3A_Character_Tables#Irreducible_representations_with_complex_characters



case. outputirso:

       The point group is Ci
       2 symmetry operations in  2 classes
       Table  6   on page  32 in Koster  et al [7]
       Table 11.4 on page 138 in Altmann et al [8]

                           E     I
       G1+   A1g    1     1
       G1-    A1u    1    -1
       
       G2+  A1/2g  1     1
       G2-   A1/2u  1    -1


class, symmetry ops, exp(-i*k*taui)
   E    2             (+1.00 0.00i)
    I    1             (+1.00 0.00i)

bnd ndg  eigval     E                   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

       104         4  -4.261165    0  0    0  0    0  0    0  0
       105         4  -4.260795    2  1    2  1   -2  1 -2  1
       106         4  -4.260795    2  1    2  1   -2  1 -2  1
       107         4  -4.260791    2  1    2  1   -2  1 -2  1
       108         4  -4.260791    2  1    2  1   -2  1 -2  1
       109         4  -4.259344    0  0    0  0    0  0  0  0
       110         4  -4.259344    0  0    0  0    0  0  0  0


What are the numbers in column 4-7?


In case. outputirso for band 105, there is:

G2+ + G2+ + G2- + G2-

In case.irrepso for band 105, there is:

2  1 2  1 -2  1 -2  1

The columns 4 & 5, 6 & 7, 8 & 9, and 10 & 11 might correspond to 
irreducible representation numbers that correspond with the labels 
(e.g., G2+ with 2 1 and G2- with -2 1).


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[Wien] Irrep output file

[Md. Fhokrul Islam]

Dear users,

I am trying to extract irreducible representation of eigenvalues. I have 
obtained the case.outputirso and case.irrepso files. But I am not sure if I 
understood these files correctly. The Ci point group has two irreducible 
representations as listed in the file but many of the eigenstates are labelled 
by "??". Am I doing anything wrong? The bands 105 -108 are four-fold degenerate 
with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can 
anyone please clarify what are the complex numbers under operators E and I?


Case. outputirso:

   The point group is Ci
   2 symmetry operations in  2 classes
   Table  6   on page  32 in Koster  et al [7]
   Table 11.4 on page 138 in Altmann et al [8]

   E I
   G1+   A1g1 1
   G1-A1u1-1
   
   G2+  A1/2g  1 1
   G2-   A1/2u  1-1


class, symmetry ops, exp(-i*k*taui)
   E2 (+1.00 0.00i)
I1 (+1.00 0.00i)

bnd ndg  eigval E   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.13 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:

   104 4  -4.2611650  00  00  00  0
   105 4  -4.2607952  12  1   -2  1   -2  1
   106 4  -4.2607952  12  1   -2  1   -2  1
   107 4  -4.2607912  12  1   -2  1   -2  1
   108 4  -4.2607912  12  1   -2  1   -2  1
   109 4  -4.2593440  00  00  00  0
   110 4  -4.2593440  00  00  00  0


What are the numbers in column 4-7?

Thanks,
Fhokrul

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Re: [Wien] libxc 5.0.0

[Tran, Fabien]

Thanks. I will test that myself. Probably we will need this change with i1.



From: Wien  on behalf of Gavin Abo 

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$
 autoreconf -i --force
...
username@computername:~/libxc-5.0.0$
 ./configure FC=gfortran CC=gcc --prefix=$HOME/libxc-5.0.0
...
username@computername:~/libxc-5.0.0$
 make
...
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$
 make install
...
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$
 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 

Re: [Wien] libxc 5.0.0

[Gavin Abo]

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$ autoreconf -i --force
...
username@computername:~/libxc-5.0.0$ ./configure FC=gfortran CC=gcc 
--prefix=$HOME/libxc-5.0.0

...
username@computername:~/libxc-5.0.0$ make
...
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$ make install
...
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$ 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  on behalf of 
Gavin Abo 

*Sent:* Saturday, June 13, 2020 11:02 PM
*To:* 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] 

Re: [Wien] libxc 5.0.0

[Peter Blaha]

Do you really need the libxc ???

All the standard functionals are directly implemented in WIEN2k.

libcx is only an "option" in case you want to use a particular 
functional. Do you plan such calculations ?


And: do you need version 5.0.0 (because you want to use a functional 
which is only present there ??


Am 20.06.2020 um 14:03 schrieb sherif Yehia:

Dear Gavin

   I tried libxc version 5 with this commend
./configure FC=ifort --prefix=$LIBXCDIR
I get this error
checking for the size of a Fortran integer... configure: error: in 
`/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':

configure: error: f90 program to find the size of a Fortran integer failed
when I put FC =gfortran  it give no error
But again I have problem to recompile lapw0
Can anyone advise how to solve this problem?
Thank you



On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo > wrote:


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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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] libxc 5.0.0

[Laurence Marks]

I would give autoreconf a 30% chance of working. At a minimum you need to
also rebuild the rest of the autoscripts, and this is not trivial. I am
saying this as someone who has spent time writing these scripts -- and
repairing bugs in a few.

I very strongly suggest that several of you report bugs to the libxc
people. They should fix this. Buggy autoconf violates code standards, this
is not excusable IMHO.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Jun 20, 2020, 09:32 Tran, Fabien  wrote:

> Indeed, compiling Libxc-5.0.0 may be difficult or impossible. For
> instance, with openSUSE,
> it is only with the most recent openSUSE version that I could compile
> (with ifort) Libxc-5.0.0.
> By the way, have you executed
> autoreconf -i
> before
> ./configure FC=ifort --prefix=$LIBXCDIR
>
> Concerning  lapw0:
> 1) You need to make changes in two Fortran files in SRC_lapw0 before
> compiling, as explained here:
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpZlwkzQQ$
> 2) Libxc and lapw0 needs to be compiled with the same compiler.
>
>
> From: Wien  on behalf of
> Laurence Marks 
> Sent: Saturday, June 20, 2020 4:13 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] libxc 5.0.0
>
> This appears to be a bug in the autoconfig scripting of libxc. You should
> contact the libxc developers or their list for help. Beyond this not being
> a Wien2k issue, autoconf is complex [1].
> [1] It looks like they created a test code in aclocal or similar to look
> for ia32/64 etc which only works for gfortran. This stuff is NOT simple!
>
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
>
>
> On Sat, Jun 20, 2020, 09:04 sherif Yehia 
> wrote:
>
>
> Dear Gavin
>
>
>
>   I tried libxc version 5 with this commend
>
> ./configure FC=ifort --prefix=$LIBXCDIR
> I get this error
>
> checking for the size of a Fortran integer... configure: error: in
> `/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
> configure: error: f90 program to find the size of a Fortran integer failed
> when I put FC =gfortran  it give no error
>
> But again I have problem to recompile lapw0
>
> Can anyone advise how to solve this problem?
> Thank you
>
>
>
>
>
>
>
> On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo  wrote:
>
> The libxc website [1] has a new version 5.0.0, but it doesn't compile with
> WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] instead.
> Does anyone have a patch for using the version 5.0.0?
> [1]
> https://urldefense.com/v3/__https://www.tddft.org/programs/libxc/download/__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpj2CwqAw$
> [2]
> https://urldefense.com/v3/__https://www.tddft.org/programs/libxc/download/previous/__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpoV6k7Dg$
> Thanks,
> Gavin
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Re: [Wien] libxc 5.0.0

[Tran, Fabien]

Indeed, compiling Libxc-5.0.0 may be difficult or impossible. For instance, 
with openSUSE,
it is only with the most recent openSUSE version that I could compile (with 
ifort) Libxc-5.0.0.
By the way, have you executed
autoreconf -i
before
./configure FC=ifort --prefix=$LIBXCDIR

Concerning  lapw0:
1) You need to make changes in two Fortran files in SRC_lapw0 before compiling, 
as explained here:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html
2) Libxc and lapw0 needs to be compiled with the same compiler.


From: Wien  on behalf of Laurence 
Marks 
Sent: Saturday, June 20, 2020 4:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] libxc 5.0.0
  
This appears to be a bug in the autoconfig scripting of libxc. You should 
contact the libxc developers or their list for help. Beyond this not being a 
Wien2k issue, autoconf is complex [1].
[1] It looks like they created a test code in aclocal or similar to look for 
ia32/64 etc which only works for gfortran. This stuff is NOT simple!


_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu


On Sat, Jun 20, 2020, 09:04 sherif Yehia  wrote:
 

Dear Gavin 



  I tried libxc version 5 with this commend 

./configure FC=ifort --prefix=$LIBXCDIR
I get this error 

checking for the size of a Fortran integer... configure: error: in 
`/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
configure: error: f90 program to find the size of a Fortran integer failed
when I put FC =gfortran  it give no error 

But again I have problem to recompile lapw0 

Can anyone advise how to solve this problem?
Thank you



  
 


On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo  wrote:
 
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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Re: [Wien] libxc 5.0.0

[Laurence Marks]

This appears to be a bug in the autoconfig scripting of libxc. You should
contact the libxc developers or their list for help. Beyond this not being
a Wien2k issue, autoconf is complex [1].

[1] It looks like they created a test code in aclocal or similar to look
for ia32/64 etc which only works for gfortran. This stuff is NOT simple!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Jun 20, 2020, 09:04 sherif Yehia  wrote:

> Dear Gavin
>
>   I tried libxc version 5 with this commend
> ./configure FC=ifort --prefix=$LIBXCDIR
> I get this error
> checking for the size of a Fortran integer... configure: error: in
> `/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
> configure: error: f90 program to find the size of a Fortran integer failed
> when I put FC =gfortran  it give no error
> But again I have problem to recompile lapw0
> Can anyone advise how to solve this problem?
> Thank you
>
>
>
> On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo  wrote:
>
>> 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
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
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Re: [Wien] libxc 5.0.0

[sherif Yehia]

Dear Gavin

  I tried libxc version 5 with this commend
./configure FC=ifort --prefix=$LIBXCDIR
I get this error
checking for the size of a Fortran integer... configure: error: in
`/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
configure: error: f90 program to find the size of a Fortran integer failed
when I put FC =gfortran  it give no error
But again I have problem to recompile lapw0
Can anyone advise how to solve this problem?
Thank you



On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo  wrote:

> 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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> SEARCH the MAILING-LIST at:
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