comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Add reference values to TMC/regtest_ana_post_proc

Browse source
This commit is contained in:
Ole Schütt 2020-01-27 17:43:04 +01:00 • committed by Ole Schütt
parent f5f31449ee
commit a746631c39
1 changed files with 5 additions and 5 deletions
Download patch file Download diff file Expand all files Collapse all files

10
tests/TMC/regtest_ana_post_proc/TEST_FILES
View file

@ -13,15 +13,15 @@ TMC_ana_create_traj_without_ana.inp 0
# density calculations
TMC_ana_density.inp 39 1.0E-14 0.13965929400215982
# radial distribution function
TMC_ana_G_R.inp 39
TMC_ana_G_R.inp 39 3.5E-03 0.00512119420581984
# classical dipole moment writing out TMC restart file (no ana restart file)
TMC_ana_dip_cl.inp 39
TMC_ana_dip_cl.inp 0
# calculating the root mean squared deviation from the last cell and the average
TMC_ana_deviation.inp 39
TMC_ana_deviation.inp 39 3.5E-02 0.76812571375286065
# all together for the restart case, creating the analysis input file
TMC_ana_all.inp 39
TMC_ana_all.inp 39 3.5E-02 0.76812571375286065
# creating a not analyzed trajectory
TMC_ana_extend_trajectory.inp 0
# restarting with existing analysis restart file
TMC_ana_restart.inp 39
TMC_ana_restart.inp 39 3.5E-02 0.75766069922260437
#EOF