[Wien] Problems with installation of Wien2k 19.1

[tran at theochem.tuwien.ac.at]

Hi,

I can not test with intel 2019, but it works with intel 2018.
Are you sure that the path LIBXCROOT in the Makefile (in SRC_lapw0)
is the one leading to the libxc compiled with the same compiler.
Also check that LIBXC_LIBDNAME is set properly (lib64, that should
exist in the libxc directory).

F. Tran

>Dear mailing list
>
>
>I have been trying to upgrade from wien2k 17.1 to 19.1. Before I had 
>gfortran 5.4 and libxc 4.1.1 and wien2k 17.1 ran fine in linux mint 
>18.1. So I upgraded to gfortran-9 and to libxc-4.3.4. I also installed 
>intel compiler parallel studio 2019, and downloaded wien2k 19.1 last 
>saturday. I first compiled the libxc with ifort and compilation went 
>well. But when I compiled wien2k 19.1, I got a bunch of errors related 
>to libxc such as:
>
>
>ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
>-assume buffered_io 
>-I/home/israelperez/intel/compilers_and_libraries_2019.2.187/linux/mkl/include 
>-DLIBXC -I/opt/libxc/include   -qopenmp -c inputpars.F
>inputpars.F(6): error #7013: This module file was not generated by any 
>release of this compiler.   [XC_F03_LIB_M]
>      use xc_f03_lib_m
>----------^
>inputpars.F(17): error #6457: This derived type name has not been 
>declared.   [XC_F03_FUNC_T]
>      TYPE(xc_f03_func_t) :: xc_func
>
>All of them appear in the inputpars.F file.
>
>The same errors show up if I compile both the libxc libraries and 
>wien2k 
>19.1 with gfortran.
>
>So I decided to try installing wien2k 18.2 which runs well in another 
>computer compiled with gfortran. If I compiled wien2k 18.2 with 
>gfortran 
>no errors are generated and it runs fine, but if I compile it with 
>intel 
>compiler, the same error as in wien2k 19.1 shows up.
>
>Any idea, what could be the problem?
>
>Thanks
>
>
>
>Dr. Israel Pérez
>
>Institute of Engineering and Technology
>Department of Physics and Mathematics,
>Universidad Autónoma de Ciudad Juárez
>Av. del Charro 450 Nte., Col. Partido Romero,
>Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
>Tel: +52 (656) 688 4887
>
>National Council of Science and Technology
>Insurgentes Sur No. 1582,
>Col. Crédito Constructor,  C.P. 03940
>Del. Benito Juárez, México D. F.