added libxc cf22d tests [ci skip]

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edoapra 2025-08-21 14:38:43 -07:00
parent 4c48fa339e
commit 3f262e414a
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5 changed files with 5524 additions and 0 deletions

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@ -41,5 +41,9 @@ let "myexit+=$?"
./runtests.mpi.unix procs $np libxc_scanl
let "myexit+=$?"
./runtests.mpi.unix procs $np libxc_waterdimer_bmk
let "myexit+=$?"
./runtests.mpi.unix procs $np libxc_h2o_cf22d
let "myexit+=$?"
./runtests.mpi.unix procs $np libxc_ch3_cf22d
fi
exit $myexit

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@ -0,0 +1,26 @@
echo
start
geometry ang2au 1.88972612
C 0. 0. 0.
H 0. 1.0777 0.
H 0.93332 -0.53885 0.
H -0.93332 -0.53885 0.
end
basis spherical
* library def2-qzvp
end
dft
mult 2
xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
disp vdw 3
grid fine
end
set dft:vdw_s6 1.
set dft:vdw_s8 1d-10
set dft:vdw_sr6 1.53
task dft

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@ -0,0 +1,26 @@
echo
start
geometry
O 0.000000 0.000000 0.117790
H 0.000000 0.755453 -0.471161
H 0.000000 -0.755453 -0.471161
end
basis spherical
* library def2-qzvp
end
dft
xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1.
disp vdw 3
grid fine
print vdw
end
set dft:vdw_s6 1.
set dft:vdw_s8 1d-5
set dft:vdw_sr6 1.53
#set dft:vdw_sr8 1.
task dft

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