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<p>Can you also edit the Makefile (and Makefile.orig) for SRC_aim in
WIEN2k 21.1 so that it compiles with gfortran? It may be enough
to change the two instances of lower case <font color="#0000ff">.f90</font>
under the .F.o to upper case <font color="#0000ff">.F90</font>.
I have not tried compiling with those changes with ifort but those
changes likely will not affect it. On the other hand, it compiles
without error after those changes with gfortran as seen in the
Linux (Ubuntu 20.04.3 LTS) terminal output below.</p>
<p><br>
</p>
<p>---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>
</p>
<p>username@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p
Makefile<br>
.F.o:<br>
@sed -e 's/^$(TYPE_COMMENT)//' $< >_tmp_<font
color="#0000ff">.f90</font><br>
@echo "$<: $(TYPE) version extracted"<br>
$(FC) $(FFLAGS) -c _tmp_.<font color="#0000ff">f90</font><br>
username@computername:~/WIEN2k/SRC_aim$ make complex<br>
...<br>
interst.F: COMPLEX version extracted<br>
gfortran -ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -c _tmp_.f90<br>
_tmp_.f90:76:2:<br>
<br>
76 | <font color="#ff0000">#ifdef INTEL_VML</font><br>
| 1<br>
<font color="#ff0000">Warning: Illegal preprocessor directive</font><br>
...<br>
gfortran -o ./aimc moduls.o charge.o gbass.o gener.o aim.o
main1.o outin.o radial.o reduc.o rsur.o rotat.o rotate.o
rotato.o rotdef1.o sternb.o sum.o vnorm.o ylm.o dtylm.o
sumd.o grhosphe.o dradial.o gen_change.o rotat_back.o
rotate_back.o gen_brav.o interst.o sphere.o init.o onestep.o
rsurf.o gauleg.o critic.o surf.o integrho.o follow.o interp.o
cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o
hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o intlib.o
davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o
-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -L../SRC_lib
-L/home/username/OpenBLAS-0.3.15 -lopenblas -lpthread<br>
/usr/bin/ld: interst.o: in function `interst_':<br>
_tmp_.f90:(.text+0x1f9): <font color="#ff0000">undefined
reference to `vzcis_'</font><br>
/usr/bin/ld: _tmp_.f90:(.text+0x2e6): undefined reference to
`vzcis_'<br>
/usr/bin/ld: _tmp_.f90:(.text+0x64e): undefined reference to
`vzcis_'<br>
/usr/bin/ld: _tmp_.f90:(.text+0x79e): undefined reference to
`vzcis_'<br>
collect2: error: ld returned 1 exit status<br>
make[1]: *** [Makefile:96: aimc] <font color="#ff0000">Error 1</font><br>
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'<br>
make: *** [Makefile:88: complex] <font color="#ff0000">Error 2</font><br>
</p>
<p><br>
</p>
<p>username@computername:~/WIEN2k/SRC_aim$ gedit Makefile<br>
username@computername:~/WIEN2k/SRC_aim$ sed -n '173,176'p Makefile<br>
.F.o:<br>
@sed -e 's/^$(TYPE_COMMENT)//' $< >_tmp_<font
color="#0000ff">.F90</font><br>
@echo "$<: $(TYPE) version extracted"<br>
$(FC) $(FFLAGS) -c _tmp_<font color="#0000ff">.F90</font><br>
username@computername:~/WIEN2k/SRC_aim$ make complex<br>
...<br>
gfortran -o ./aim moduls.o charge.o gbass.o gener.o aim.o
main1.o outin.o radial.o reduc.o rsur.o rotat.o rotate.o
rotato.o rotdef1.o sternb.o sum.o vnorm.o ylm.o dtylm.o
sumd.o grhosphe.o dradial.o gen_change.o rotat_back.o
rotate_back.o gen_brav.o interst.o sphere.o init.o onestep.o
rsurf.o gauleg.o critic.o surf.o integrho.o follow.o interp.o
cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o
hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o intlib.o
davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o
-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -L../SRC_lib
-L/home/username/OpenBLAS-0.3.15 -lopenblas -lpthread<br>
make[1]: Leaving directory '/home/username/WIEN2k/SRC_aim'</p>
<p>---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</p>
<p>Thanks,</p>
<p>Gavin<br>
</p>
<div class="moz-cite-prefix">On 9/29/2021 1:05 AM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:b1d7d816-6441-ddd3-459f-ac9fc61cb794@theochem.tuwien.ac.at">Dear
WIEN2k users,
<br>
<br>
Unfortunately there is a bug in the Makefile for SRC_aim in
WIEN2k_21
<br>
<br>
Please edit the Makefile (and Makefile.orig) and insert:
<br>
<br>
...
<br>
.SUFFIXES: .frc
<br>
.SUFFIXES: .F # <--- insert this line
<br>
.SUFFIXES: .frc90
<br>
...
<br>
and replace at the bottom:
<br>
.frc90.o: by
<br>
.F.o:
<br>
<br>
Recompile with siteconfig or make / make complex
<br>
<br>
Regards
<br>
<br>
-------- Weitergeleitete Nachricht --------
<br>
Betreff: Severe bug in SRC_aim
<br>
Datum: Tue, 28 Sep 2021 17:21:34 -0500
<br>
Von: Laurence Marks <a class="moz-txt-link-rfc2396E" href="mailto:laurence.marks@gmail.com"><laurence.marks@gmail.com></a>
<br>
Antwort an: <a class="moz-txt-link-abbreviated" href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>
<br>
An: Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a>
<br>
<br>
Definition of .F missing in the Makefile, so _COMPLEX & _REAL
not
<br>
defined for .F files.
<br>
<br>
</blockquote>
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