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.
