mirror of https://gitlab.com/QEF/q-e.git
b7845e8128
added dt of the last timestep (it can change with the autopilot module) in the xml file the dt is read from the xml during the restart, and the code performs some additional safety checks if the old method of changing the dt is used. If no change of timestep is specified in the input, if the code detects that the old timestep and the new timesteps differ more than 10^-6 hartree atomic units, the change of timestep is performed automatically and a NOTE is printed in the output. using of the old method is discouraged since it is error-prone added test in the test suite to test a change of dt restart removed documentation of the old method |
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| .. | ||
| benchmark.out.git.inp=h2o-mt-blyp-1.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-2.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-3.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-3_change_dt.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-4.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-5.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-6.in | ||
| benchmark.out.git.inp=h2o-mt-blyp-cg.in | ||
| h2o-mt-blyp-1.in | ||
| h2o-mt-blyp-2.in | ||
| h2o-mt-blyp-3.in | ||
| h2o-mt-blyp-3_change_dt.in | ||
| h2o-mt-blyp-4.in | ||
| h2o-mt-blyp-5.in | ||
| h2o-mt-blyp-6.in | ||
| h2o-mt-blyp-cg.in | ||