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input and output update to make test more reproducible [ci skip]

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edoapra 2022-01-20 10:56:31 -08:00
parent 27fae8c638
commit 0801180fe1
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2 changed files with 6890 additions and 3996 deletions
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28
QA/tests/h2o_hcons/h2o_hcons.nw
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@ -26,7 +26,13 @@ constraints
spring bond 1 3 5.0 1.30
fix atom 1:2
end
dft
convergence energy 1d-8
end
driver
clear
tight
end
task dft optimize
constraints
@ -40,6 +46,10 @@ constraints
fix atom 1
end
dft;print low;end
driver
clear
tight
end
task dft optimize
constraints
@ -57,12 +67,20 @@ constraints
spring bond 1 3 5.0 1.30
fix atom 1:2
end
driver
clear
tight
end
task dft optimize
constraints
spring bond 1 2 5.0 1.70
unfix atom 2
end
driver
clear
tight
end
task dft optimize
constraints
@ -88,9 +106,17 @@ constraints two
end
set constraints one
driver
clear
tight
end
task dft optimize
set constraints two
driver
clear
tight
end
task dft optimize

10858
QA/tests/h2o_hcons/h2o_hcons.out
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