mirror of https://gitlab.com/QEF/q-e.git
127 lines
5.1 KiB
Plaintext
127 lines
5.1 KiB
Plaintext
--------------------------
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- XClib TESTING PROGRAMS -
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--------------------------
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To compile the following side programs, once you have properly
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configured QE, just type:
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make test
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in the XClib directory. With CMake they will be compiled automati-
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cally if 'QE_ENABLE_TEST' is set to true (default).
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---------------------- XC_INFO -----------------------------------
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xc_info is a small serial program that provides infos on XC
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functionals, both the ones from internal QE library and the ones
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from Libxc. Just run the command:
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./xc_info.x
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then type the functional name (or any allowed combination). It
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will show a brief description, the list of the external parameters,
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and all the available references. For Libxc functionals it will also
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tell if they are currently usable in QE or not.
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--------------------- XCLIB_TEST ---------------------------------
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xclib_test is a testing program for the XClib library routines.
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Due to the high number of available dfts (including those from
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the external library Libxc) and the different parallelization
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schemes available already or in experimental phase, this program
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is intended to be a tool that helps developers to maintain and
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develop XClib by keeping an overview on all the available options
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(which cannot be covered by test-suite only).
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The program generates an xml file with a set of XC-output data
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produced according to the input options and use it for later
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comparison with other differently generated sets of XC-output data.
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It first calculates averages of the XC-output data over a large
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arbitrary grid (the number of points can be modified by changing the
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'npoints' parameter in the code) -this is a 'naive' way to compare
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outputs over a large number of points without storing a large amount
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of data, however more sophisticated estimates than the arithmetic
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averages can be replaced in a second time with minimal effort (and
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the grid itself too). Then the same program calculates the XC output
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data over a selected number of grid points, including threshold
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points, and perform the comparison between xml data and current ones.
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You can run the program by using commands like:
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./xclib_test.x < input_file [ serial ]
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mpirun -np XX xclib_test.x < input_file [parallel]
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Different options are available and the program can be used for
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different purposes.
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An example of input file content is the following:
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&INPUT_NAMELIST
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test='generate'
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filename_xml='xctest_data.xml'
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dft='all_terms'
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family=''
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polarization='both'
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xc_derivative=.FALSE.
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/
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This input generates an xml file 'xctest_data.xml' whith a set of XC
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output data (both polarized and unpolarized) for each single dft term
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in the QE internal library. If 'execute' was present instead of 'generate'
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it would span all the dft terms and compare the outputs with the data in
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the xml file.
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Another example:
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&INPUT_NAMELIST
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test='execute'
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filename_xml='xctest_data.xml'
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dft='pbe'
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family='GGA'
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polarization='unpolarized'
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xc_derivative=.FALSE.
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show_time = .TRUE.
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/
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This input reads data from the xml file and compare the output for the pbe
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functional only. It also shows an estimate of the XClib execution wall time.
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In general, the following input options have to be set (capital or
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lowercase is the same):
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- test: The 'GENERATE' option generates the xml file with the benchmark set
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of XClib output data. The 'EXECUTE' option calculates a set of
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XClib output data and compares it with the one previously stored
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in the xml file.
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- filename_xml: the name of the xml file.
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- dft: the input functional. Besides the specific functionals, three
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other options are available:
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- 'ALL_TERMS' spans all the available single term functionals
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of QE (e.g. LDA exchange, LDA correlation, GGA exchange, ...);
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- 'ALL_SHORT' spans all the full dfts (identified by the 'shortnames')
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available in XClib, e.g. LDA, PBESOL, PW86PBE, etc.
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- 'ALL_LIBXC' spans all the available Libxc functionals. Those
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that are not usable in the current QE version will be skipped
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with a notice.
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- family: the dft family (needed in order to distinguish those few cases
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where LDA terms have the same name of the GGA ones, e.g. B3LP).
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If dft='ALL_...' then input family will be ignored.
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- polarization: 'UNPOLARIZED', 'POLARIZED', 'BOTH'.
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- xc_derivative: if .TRUE. calculates the derivative terms (needed,
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for example, by linear response code) instead of
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the ordinary energy&potential output.
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- show_time: if .TRUE. stores WALL time spent by xc-routines during
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'GENERATE' test and shows increment (in percentage) during
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'EXECUTE' test.
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Obviously the program can be used to compare QE and Libxc functionals,
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to check differences from one version to another or to check differences
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in the output by changing external parameters or other stuff.
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