Two compilation issues in integ.f and dft.f

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2 weeks 1 day ago - 2 weeks 1 day ago #1108 by msemidalas
In case you have the chance to have a look on the following MRCC compilation issues I would  be grateful to you. I am installing MRCC 2020-02-22 but this time associated with the latest libXC vn. 5.1.4 using an Intel Fortran Compiler Version 17 (ifort) for both libXC and MRCC. The libXC installation is successful and all files are installed in the MRCC folder following the instructions in the MRCC manual. However, the MRCC compilation fails for two programs, integ.f and dft.f, and the installation process stops. The following errors appear:

 In integ.f
Compiling integ with options -cpp  -DINTELMPI -i8 -assume byterecl -O3  -DIntel -DINT64  -qopenmp -DOMP  -DLIBXC -I/work/emmanous/apps/mrcc-2020-install-here/lib64/include
integ.f(1295): error #6404: This name does not have a type, and must have an explicit type.   [XC_FAMILY_HYB_MGGA]
     $xc_f03_func_info_get_family(xc_info).eq.XC_FAMILY_HYB_MGGA) mgga=1

^
compilation aborted for integ.f (code 1)

 In dft.f
dft.f(1640): warning #6075: The data type of the actual argument does not match the definition.   [NGRID4]
            call xc_f03_mgga_vxc(xc_func,ngrid4,rho(1,1),sigma(1,1),

^
compilation aborted for dft.f (code 1)

  My compiler details in braces are:
Fortran compiler:           ifort {version 17.0.8}
MPI wrapper compiler:  mpiifort {for the Intel(R) MPI Library 2017 Update 4 for Linux*}
C compiler:                    icc {version 17.0.8 {gcc version 4.8.5 compatibility)}
FC options:                    -DINTELMPI -i8 -assume byterecl -O3  -DIntel -DINT64
CC options:                   -DIntel -DINT64  

If you had the chance to comment on any of those that it would be really helpful.Thank you for all your efforts and contributions and all of the best.
Last edit: 2 weeks 1 day ago by msemidalas.

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2 weeks 23 hours ago #1109 by mesterdavid
Dear user,

the current version of MRCC has been tested with the 4.3.4 version of Libxc. Since the last MRCC release, significant modifications have been presented in Libxc.
Some details can be found here regarding your problem: gitlab.com/libxc/libxc/-/issues/183
The soon to be released MRCC version will be compatible with the 5.* version of Libxc.

Best wishes,
Dávid

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2 weeks 21 hours ago - 2 weeks 21 hours ago #1110 by mesterdavid
Dear user,

if you contact me via e-mail I can send you the solution.

mester.david_at_vbk_dot_bme_dot_hu

Best wishes,
Dávid
Last edit: 2 weeks 21 hours ago by mesterdavid.

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