The most important part of this commit is the inclusion of tests for
some LDA functionals. The calculated value of these functionals is compared to reference data that can be found in http://www.cse.clrc.ac.uk/qcg/dft/. Note that the tests do give some errors. This is related to fully polarized cases, i.e., when rho_down=0. The reference data hard-wires, in this case, the value of vpot_down=0, which, in my opinion, is not correct. In any case, if the gas is fully polarized, the value of vpot_down is irrelevant in this case ;) There were some very small precision issues in a couple of functionals that I adjusted in order to match the reference data. In the process I added two new LDA "functionals": *) lda_c_pz_mod. This is the version of the Perdew Zunger functional modified by Alberto to match better the low and high rs regions of the parametrization. This is the old pz that we had in the code. The original PZ functional is called lda_c_pz. Note that the default is the corrected functional. *) lda_c_vwn_rpa. This is a parametrization of the RPA correlation energy using the VWN form, and that is also present in the original paper. Soon I will start playing with the GGAs ;)
显示
- configure.ac 8 个添加, 3 个删除configure.ac
- libxc/Makefile.am 21 个添加, 1 个删除libxc/Makefile.am
- libxc/configure.ac 1 个添加, 1 个删除libxc/configure.ac
- libxc/lda.c 23 个添加, 11 个删除libxc/lda.c
- libxc/lda_c_pz.c 68 个添加, 27 个删除libxc/lda_c_pz.c
- libxc/lda_c_vwn.c 78 个添加, 30 个删除libxc/lda_c_vwn.c
- libxc/lda_x.c 6 个添加, 4 个删除libxc/lda_x.c
- libxc/testsuite/Makefile.am 33 个添加, 0 个删除libxc/testsuite/Makefile.am
- libxc/testsuite/lda_c_pz.data 600 个添加, 0 个删除libxc/testsuite/lda_c_pz.data
- libxc/testsuite/lda_c_vwn.data 600 个添加, 0 个删除libxc/testsuite/lda_c_vwn.data
- libxc/testsuite/lda_c_vwn_rpa.data 600 个添加, 0 个删除libxc/testsuite/lda_c_vwn_rpa.data
- libxc/testsuite/lda_x.data 600 个添加, 0 个删除libxc/testsuite/lda_x.data
- libxc/testsuite/xc-get_data.c 123 个添加, 0 个删除libxc/testsuite/xc-get_data.c
- libxc/testsuite/xc-run_regression_test.pl 120 个添加, 0 个删除libxc/testsuite/xc-run_regression_test.pl
- libxc/testsuite/xc-run_testsuite 9 个添加, 0 个删除libxc/testsuite/xc-run_testsuite
- libxc/util.h 13 个添加, 11 个删除libxc/util.h
- libxc/xc.h 15 个添加, 13 个删除libxc/xc.h
- src/libxc.F90 8 个添加, 6 个删除src/libxc.F90
- src/xc_functl.F90 18 个添加, 11 个删除src/xc_functl.F90
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