diff --git a/tests/QS/regtest-rtbse/TEST_FILES b/tests/QS/regtest-rtbse/TEST_FILES index 215e425dc7..b2190382ce 100644 --- a/tests/QS/regtest-rtbse/TEST_FILES +++ b/tests/QS/regtest-rtbse/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-rtbse/h2_ft.inp b/tests/QS/regtest-rtbse/h2_ft.inp index a9839a8ca0..ce43158009 100644 --- a/tests/QS/regtest-rtbse/h2_ft.inp +++ b/tests/QS/regtest-rtbse/h2_ft.inp @@ -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 diff --git a/tests/TEST_TYPES b/tests/TEST_TYPES index 932b2f6584..eb7bc9f421 100644 --- a/tests/TEST_TYPES +++ b/tests/TEST_TYPES @@ -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