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added libxc cf22d tests [ci skip]
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5 changed files with 5524 additions and 0 deletions
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@ -41,5 +41,9 @@ let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_scanl
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_waterdimer_bmk
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_h2o_cf22d
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let "myexit+=$?"
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./runtests.mpi.unix procs $np libxc_ch3_cf22d
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fi
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exit $myexit
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26
QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw
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26
QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw
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@ -0,0 +1,26 @@
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echo
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start
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geometry ang2au 1.88972612
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C 0. 0. 0.
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H 0. 1.0777 0.
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H 0.93332 -0.53885 0.
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H -0.93332 -0.53885 0.
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end
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basis spherical
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* library def2-qzvp
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end
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dft
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mult 2
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xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
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disp vdw 3
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grid fine
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end
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set dft:vdw_s6 1.
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set dft:vdw_s8 1d-10
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set dft:vdw_sr6 1.53
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task dft
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3685
QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out
Normal file
3685
QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out
Normal file
File diff suppressed because it is too large
Load diff
26
QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw
Normal file
26
QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw
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@ -0,0 +1,26 @@
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echo
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start
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geometry
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O 0.000000 0.000000 0.117790
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H 0.000000 0.755453 -0.471161
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H 0.000000 -0.755453 -0.471161
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end
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basis spherical
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* library def2-qzvp
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end
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dft
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xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
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disp vdw 3
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grid fine
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print vdw
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end
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set dft:vdw_s6 1.
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set dft:vdw_s8 1d-5
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set dft:vdw_sr6 1.53
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#set dft:vdw_sr8 1.
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task dft
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1783
QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out
Normal file
1783
QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out
Normal file
File diff suppressed because it is too large
Load diff
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