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update [ci skip]

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edoapra 2019-09-25 14:52:36 -07:00
parent 2477fe9a4c
commit 90a3d0a16e
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2 changed files with 3584 additions and 3194 deletions
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32
QA/tests/dft_xdm1/dft_xdm1.nw
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@ -6,23 +6,23 @@ driver
clear
end
geometry big noautosym noautoz
C 1.109882 -1.344582 0.000000
O 2.255409 -1.127306 0.000000
O -0.036542 -1.570343 0.000000
N -1.182527 1.337759 0.000000
O 0.000000 1.495618 0.000000
N -2.304648 1.188489 0.000000
geometry big
C -0.27056955 -1.74979176 0.00000000
O 0.65414515 -2.46019444 0.00000000
O -1.20180393 -1.04412830 0.00000000
N 0.21705565 1.79937774 0.00000000
O 1.11447183 1.01339111 0.00000000
N -0.63374134 2.54626141 0.00000000
end
geometry co2 noautosym noautoz
C 1.109882 -1.344582 0.000000
O 2.255409 -1.127306 0.000000
O -0.036542 -1.570343 0.000000
geometry co2
C -0.27056955 -1.74979176 0.00000000
O 0.65414515 -2.46019444 0.00000000
O -1.20180393 -1.04412830 0.00000000
end
geometry n2o noautosym noautoz
N -1.182527 1.337759 0.000000
O 0.000000 1.495618 0.000000
N -2.304648 1.188489 0.000000
geometry n2o noautoz
N 0.21705565 1.79937774 0.00000000
O 1.11447183 1.01339111 0.00000000
N -0.63374134 2.54626141 0.00000000
end
basis spherical
@ -49,7 +49,7 @@ task dft
set geometry big
dft
grid xfine
convergence energy 1d-8 lshift 0.
convergence energy 1d-9
xdm a1 0.6224 a2 1.7068
vectors input fragment co2.mos n2o.mos output big.mos
end

6746
QA/tests/dft_xdm1/dft_xdm1.out
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