mirror of https://gitlab.com/QEF/q-e.git
38720dc682
quick fix to issue 205 See merge request QEF/q-e!1503 |
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.. | ||
Ford | ||
test_input_files | ||
CMakeLists.txt | ||
Makefile | ||
README.BEEF | ||
README.TEST | ||
beefleg.h | ||
beefun.c | ||
dft_mod.f90 | ||
make.depend | ||
pbecor.c | ||
pbecor.h | ||
qe_constants.f90 | ||
qe_drivers_d_gga.f90 | ||
qe_drivers_d_lda_lsda.f90 | ||
qe_drivers_gga.f90 | ||
qe_drivers_lda_lsda.f90 | ||
qe_drivers_mgga.f90 | ||
qe_funct_corr_gga.f90 | ||
qe_funct_corr_lda_lsda.f90 | ||
qe_funct_exch_gga.f90 | ||
qe_funct_exch_lda_lsda.f90 | ||
qe_funct_mgga.f90 | ||
qe_kind.f90 | ||
xc_beef_interface.f90 | ||
xc_input_params_mod.f90 | ||
xc_lib.f90 | ||
xc_wrapper_d_gga.f90 | ||
xc_wrapper_d_lda_lsda.f90 | ||
xc_wrapper_gga.f90 | ||
xc_wrapper_lda_lsda.f90 | ||
xc_wrapper_mgga.f90 | ||
xclib_error.f90 | ||
xclib_test.f90 | ||
xclib_utils_and_para.f90 |
README.TEST
xclib_test.x is a testing program for the XClib library. ------ This is still a prototype version. The next release will include a simpler and more stable version. ------ 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 [ serial ] mpirun -np=2 xclib_test.x < input_file > output file [parallel] 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.