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Speed up tests/QS/regtest-rtbse/h2_ft.inp

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Stepan Marek 2024-10-07 13:04:45 +02:00 • committed by GitHub
parent 724036aab4
commit e4e3efeb85
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3 changed files with 7 additions and 7 deletions
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2
tests/QS/regtest-rtbse/TEST_FILES
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@ -3,4 +3,4 @@ h2_rt.inp 116 1e-5
h2_rt_cont.inp 117 1e-3 0.86507260E-006
h2_delta.inp 115 1e-3 -0.21190408E-001
h2_delta_cont.inp 117 1e-3 0.88156804E-002
h2_ft.inp 118 1e-3 0.91127346E+001
h2_ft.inp 118 1e-3 0.83649881E+001

10
tests/QS/regtest-rtbse/h2_ft.inp
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@ -6,9 +6,9 @@
&MOTION
&MD
ENSEMBLE NVE
STEPS 100
STEPS 50
TEMPERATURE [K] 0.0
TIMESTEP [fs] 0.01
TIMESTEP [fs] 0.02
&END MD
&END MOTION
@ -39,9 +39,9 @@
APPLY_DELTA_PULSE
ASPC_ORDER 1
DELTA_PULSE_DIRECTION 1 0 0
DELTA_PULSE_SCALE 0.01
DELTA_PULSE_SCALE 0.001
DENSITY_PROPAGATION ON
EPS_ITER 1.0E-8
EPS_ITER 1.0E-7
EXP_ACCURACY 1.0E-10
INITIAL_WFN SCF_WFN
MAT_EXP BCH
@ -82,7 +82,7 @@
&END PROPERTIES
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
ABC 5.0 5.0 5.0
PERIODIC NONE
&END CELL
&COORD

2
tests/TEST_TYPES
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@ -116,7 +116,7 @@ BSE| 1 -ABBA- !7
MOMENTS_TRACE_RE| 0.10000000E+000!3
MOMENTS_TRACE_IM| 0.10000000E+000!3
MOMENTS_TRACE_RE| 0.20000000E+000!3
POLARIZABILITY| 0.28663041E+002!4
POLARIZABILITY| 0.32436607E+002!4
#
# these are the tests the can be selected for regtesting.
# do regtest will grep for test_grep (first column) and look if the numeric value