<div dir="ltr"><div>Hello,</div><div>actually the compatibility of QE has been tested starting from libxc 4.3.4. Compatibility with older versions is not guaranteed.</div><div>In the user_guide of QE (doc folder) you will find more informations on the use of Libxc in QE.</div><div>Cheers,</div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jan 29, 2021 at 5:32 PM Hien Vo <<a href="mailto:hvo@uchicago.edu">hvo@uchicago.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="overflow-wrap: break-word;" lang="EN-US">
<div class="gmail-m_2310112935565571525WordSection1">
<p class="MsoNormal">Hello,</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">I recently tried to install QE 6.6 with libxc versions older than 5.0.0 by doing the following to the make.inc file:</p>
<p class="MsoNormal"><u></u> <u></u></p>
<ul style="margin-top:0in" type="disc">
<li class="gmail-m_2310112935565571525MsoListParagraph" style="margin-left:0in">Add -D__LIBXC to DFLAGS</li><li class="gmail-m_2310112935565571525MsoListParagraph" style="margin-left:0in">Add -I/$(LBXC_DIR)/include/ to IFLAGS</li><li class="gmail-m_2310112935565571525MsoListParagraph" style="margin-left:0in">Set LD_LIBS=-L/$(LIBXC_DIR)/libxc/lib/ -lxf03 -lxc</li></ul>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">For both versions of the libxc (4.2.3 and 3.0.1) I got the errors below. Any input is greatly appreciated.
</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">funct.f90(40): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M]</p>
<p class="MsoNormal"> USE xc_f03_lib_m</p>
<p class="MsoNormal">------^</p>
<p class="MsoNormal">funct.f90(359): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: exx_fraction = 0.0_DP</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(360): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: screening_parameter = 0.0_DP</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(361): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: gau_parameter = 0.0_DP</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(371): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: finite_size_cell_volume = notset</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(359): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: exx_fraction = 0.0_DP</p>
<p class="MsoNormal">-------------------------------^</p>
<p class="MsoNormal">funct.f90(359): error #6975: A kind-param must be a digit-string or a scalar-int-constant-name. [DP]</p>
<p class="MsoNormal"> REAL(DP):: exx_fraction = 0.0_DP</p>
<p class="MsoNormal">-------------------------------^</p>
<p class="MsoNormal">funct.f90(360): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: screening_parameter = 0.0_DP</p>
<p class="MsoNormal">--------------------------------------^</p>
<p class="MsoNormal">funct.f90(360): error #6975: A kind-param must be a digit-string or a scalar-int-constant-name. [DP]</p>
<p class="MsoNormal"> REAL(DP):: screening_parameter = 0.0_DP</p>
<p class="MsoNormal">--------------------------------------^</p>
<p class="MsoNormal">funct.f90(361): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: gau_parameter = 0.0_DP</p>
<p class="MsoNormal">--------------------------------^</p>
<p class="MsoNormal">funct.f90(361): error #6975: A kind-param must be a digit-string or a scalar-int-constant-name. [DP]</p>
<p class="MsoNormal"> REAL(DP):: gau_parameter = 0.0_DP</p>
<p class="MsoNormal">--------------------------------^</p>
<p class="MsoNormal">funct.f90(428): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T]</p>
<p class="MsoNormal"> TYPE(xc_f03_func_t) :: xc_func03</p>
<p class="MsoNormal">---------^</p>
<p class="MsoNormal">funct.f90(429): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]</p>
<p class="MsoNormal"> TYPE(xc_f03_func_info_t) :: xc_info03</p>
<p class="MsoNormal">---------^</p>
<p class="MsoNormal">funct.f90(921): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T]</p>
<p class="MsoNormal"> TYPE(xc_f03_func_t) :: xc_func</p>
<p class="MsoNormal">---------^</p>
<p class="MsoNormal">funct.f90(922): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]</p>
<p class="MsoNormal"> TYPE(xc_f03_func_info_t) :: xc_info</p>
<p class="MsoNormal">---------^</p>
<p class="MsoNormal">funct.f90(1277): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP) :: exxf_</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1284): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: scrparm_</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1291): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: get_screening_parameter</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1298): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: gauparm_</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1305): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP):: get_gau_parameter</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1371): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP) :: get_exx_fraction</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1427): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP), INTENT(OUT) :: volume</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1438): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]</p>
<p class="MsoNormal"> TYPE(xc_f03_func_info_t) :: xc_info</p>
<p class="MsoNormal">----------^</p>
<p class="MsoNormal">funct.f90(1693): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP), INTENT(IN) :: rho_valence(:,:), rho_core(:)</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(1695): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP), INTENT(INOUT) :: v(:,:)</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(1696): error #6683: A kind type parameter must be a compile-time constant. [DP]</p>
<p class="MsoNormal"> REAL(DP), INTENT(INOUT) :: enl, vnl</p>
<p class="MsoNormal">-------^</p>
<p class="MsoNormal">funct.f90(36): error #6580: Name in only-list does not exist or is not accessible. [STDOUT]</p>
<p class="MsoNormal"> USE io_global, ONLY: stdout, ionode</p>
<p class="MsoNormal">-------------------------^</p>
<p class="MsoNormal">funct.f90(36): error #6580: Name in only-list does not exist or is not accessible. [IONODE]</p>
<p class="MsoNormal"> USE io_global, ONLY: stdout, ionode</p>
<p class="MsoNormal">---------------------------------^</p>
<p class="MsoNormal">funct.f90(359): error #6404: This name does not have a type, and must have an explicit type. [DP]</p>
<p class="MsoNormal"> REAL(DP):: exx_fraction = 0.0_DP</p>
<p class="MsoNormal">-------------------------------^</p>
<p class="MsoNormal">/tmp/ifortSKHzIM.i90(1750): catastrophic error: Too many errors, exiting</p>
<p class="MsoNormal">compilation aborted for funct.f90 (code 1)</p>
<p class="MsoNormal">make[1]: *** [funct.o] Error 1</p>
<p class="MsoNormal">make[1]: Leaving directory `/home/hvo/software/qe-6.6-libxc/Modules'</p>
<p class="MsoNormal">make: *** [mods] Error 1</p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Best,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><a href="https://galligroup.uchicago.edu/People/hvo.php" target="_blank">Hien Vo</a><u></u><u></u></p>
<p class="MsoNormal">PhD Candidate<u></u><u></u></p>
<p class="MsoNormal">Chemistry Department | The University of Chicago<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>