mirror of https://gitlab.com/QEF/q-e.git
63 lines
2.2 KiB
Plaintext
63 lines
2.2 KiB
Plaintext
xclib_test.x is a testing program for the XClib library.
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To compile the test program, once you have properly configured QE,
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inside the directory XClib type:
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make test
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Then you can run tests using commands like:
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./xclib_test.x < input_file > output_file
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Four options available:
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* dft-info: infos on the input dft are provided. If the functionals
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functionals are from libxc the external parameters, when
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present, are listed with a brief description and their
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default value.
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Example of input_file content:
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&INPUT_NAMELIST
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test='dft-info'
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dft1='mgga_x_scan mgga_c_scan'
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/
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* gen-benchmark: the program generates a set of data to compare the
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XC output to.
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Example of input file content:
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&INPUT_NAMELIST
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test='gen-benchmark'
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family='GGA'
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dft1='PBE'
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nspin=2
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DF_OK=.FALSE.
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/
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* exe-benchmark: the program takes as input the data file generated
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previously with the 'gen-benchmark' option and
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compares the output of the XC routines.
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* dft-comparison: the program compares two different DFTs on a large
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grid of points. Max, min and average percentage
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difference between the two dft outputs (energy and
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potential) are provided and the points of the grid
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where the two output differ are shown. This option
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can be used, for example, to find differences between
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internal QE functionals and the libxc ones.
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Example of input file content:
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&INPUT_NAMELIST
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test='dft-comparison',
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nspin=2,
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family='LDA',
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DF_OK=.FALSE.,
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dft1='sla pz',
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dft2='lda_x lda_c_pz'
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/
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The testing program is available for LDA, GGA and MGGA functionals. It
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also tests the potential derivatives for LDA (dmxc) and GGA (dgcxc) when
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the DF_OK variable is set to TRUE.
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