quantum-espresso/XClib

xclib_test.x is a testing program for the XClib library.

To compile the test program, once you have properly configured QE,
inside the directory XClib type:

	make test

Then you can run tests using commands like:

	./xclib_test.x < input_file > output_file

Four options available:

* dft-info: infos on the input dft are provided. If the functionals
            functionals are from libxc the external parameters, when
            present, are listed with a brief description and their
            default value.
            Example of input_file content:

            &INPUT_NAMELIST
                test='dft-info'
                dft1='mgga_x_scan mgga_c_scan'
            /
            
* gen-benchmark: the program generates a set of data to compare the
                 XC output to.
                 Example of input file content:
                 
                 &INPUT_NAMELIST
                    test='gen-benchmark'
                    family='GGA'
                    dft1='PBE'
                    nspin=2
                    DF_OK=.FALSE.
                 /

* exe-benchmark: the program takes as input the data file generated
                 previously with the 'gen-benchmark' option and
                 compares the output of the XC routines.

* dft-comparison: the program compares two different DFTs on a large 
                  grid of points. Max, min and average percentage 
                  difference between the two dft outputs (energy and
                  potential) are provided and the points of the grid
                  where the two output differ are shown. This option
                  can be used, for example, to find differences between
                  internal QE functionals and the libxc ones.
                  Example of input file content:

                  &INPUT_NAMELIST
                     test='dft-comparison',
                     nspin=2,
                     family='LDA',
                     DF_OK=.FALSE.,
                     dft1='sla pz',
                     dft2='lda_x lda_c_pz'
                  /

The testing program is available for LDA, GGA and MGGA functionals. It 
also tests the potential derivatives for LDA (dmxc) and GGA (dgcxc) when
the DF_OK variable is set to TRUE.