<div dir="auto">You can definitely use libxc, but with version 5.0.0 you need to pay attention to the f03 interfaces, which have been removed and then restored after v5.0.0. In the user guide in doc folder, in the section 'libxc library' you will find everything you need to know, especially in the 'note for libxc 5.0.0'.<div dir="auto">Cheers,</div><div dir="auto">Fabrizio</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il mar 26 gen 2021, 20:57 José Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es">jcconesa@icp.csic.es</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Dear Fabrizio,<br>
</p>
<p>I am compiling with libxc 5.0.0, which I installed previously.
But because the first attempt was not successful, I used the
followig recipe, that I found sometime ago:<br>
</p>
<p>- run configure without any libxc flag<br>
- go to the make.inc file and, by following the comments inside,
add the needed flags to DFLAGS, IFLAGS and LD_LIBS.<br>
</p>
<p>Do you think that it is better not to use libxc at all?</p>
<p>José C. Conesa<br>
</p>
<div>El 26/01/2021 a las 19:10, Fabrizio
Ferrari escribió:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Hello,</div>
<div>are you compiling with libxc? Which version?</div>
<div><br>
</div>
<div>Fabrizio<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Jan 26, 2021 at 6:39
PM José Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank" rel="noreferrer">jcconesa@icp.csic.es</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">Dear
all,<br>
<br>
I tried compiling qe-6.7. The compilation fails with a number
of <br>
messages like these:<br>
<br>
funct.f90(40): error #7002: Error in opening the compiled
module file. <br>
Check INCLUDE paths. [XC_F03_LIB_M]<br>
USE xc_f03_lib_m<br>
------^<br>
funct.f90(424): error #6457: This derived type name has not
been <br>
declared. [XC_F03_FUNC_T]<br>
TYPE(xc_f03_func_t) :: xc_func03<br>
---------^<br>
funct.f90(776): error #6404: This name does not have a type,
and must <br>
have an explicit type. [XC_FUNC03]<br>
CALL xc_f03_func_init( xc_func03, id_vec(ii), 1 )<br>
-------------------------------^<br>
funct.f90(926): error #6054: A CHARACTER data type is required
in this <br>
context. [XC_F03_FUNCTIONAL_GET_NAME]<br>
name = xc_f03_functional_get_name( i )<br>
--------------^<br>
funct.f90(962): error #6601: In a CASE statement, the
case-value must be <br>
a constant expression. [XC_FAMILY_GGA]<br>
CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )<br>
----------------^<br>
funct.f90(962): error #6612: In a CASE statement, the
case-value must be <br>
of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_GGA]<br>
CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )<br>
----------------^<br>
funct.f90(962): error #6611: The case-value must be of the
same type as <br>
the case-expr. [XC_FAMILY_GGA]<br>
CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )<br>
----------------^<br>
<br>
All of them relate to funct.f90. Maybe the key issue relates
to error <br>
#7002; but I could not find any module named xc_f03_lib_m.mod.
Which can <br>
be the reason?<br>
<br>
Regards,<br>
<br>
José C. Conesa<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<br>
<fieldset></fieldset>
<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank" rel="noreferrer">www.max-centre.eu</a>)
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>
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</blockquote>
<pre cols="72">--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766</pre>
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