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Modifying units format and updating some tests
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+271
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lines changed

‎src/analysis.F90

+2-3
Original file line numberDiff line numberDiff line change
@@ -116,8 +116,7 @@ subroutine trajout(x, y, z, time_step)
116116
do iw = 1, nwalk
117117
write (UMOVIE, *) natom
118118
! In the future, we should get rid of the time step?
119-
write (UMOVIE, '(A10,I12,A15,F15.2,A)') 'Time step:', time_step, ' Sim. Time [au]', sim_time, &
120-
' Geom. units: angstrom'
119+
write (UMOVIE, '(A30,I12,A20,F15.2)') 'Units: angs.; Time step:', time_step, ' ; Sim. Time [au]:', sim_time
121120

122121
do iat = 1, natom
123122
! printing with slightly lower precision for saving space
@@ -180,7 +179,7 @@ subroutine velout(vx, vy, vz, time_step)
180179
integer :: iat, iw
181180

182181
write (UVELOC, '(I0)') natom
183-
write (UVELOC, '(A,I12, A)') 'Time step: ', time_step, ' Vel. units: a.u.'
182+
write (UVELOC, '(A25,I0)') 'Units: a.u.; Time step: ', time_step
184183

185184
do iw = 1, nwalk
186185
do iat = 1, natom

‎tests/ABINITIO/movie.xyz.ref

+4-4
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@@ -1,20 +1,20 @@
11
3
2-
Time step: 1 Sim. Time [au] 40.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00
33
O 0.16014916E-03 0.11873960E+00 -0.56945613E-03
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H 0.75096494E+00 -0.47810181E+00 0.11551059E-02
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H -0.75327100E+00 -0.47740909E+00 0.76534516E-02
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3
7-
Time step: 1 Sim. Time [au] 40.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00
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O 0.27503901E-02 0.12071651E+00 -0.20145645E-03
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H 0.75254944E+00 -0.48841383E+00 -0.16254925E-01
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H -0.79565987E+00 -0.49843959E+00 0.19238322E-01
1111
3
12-
Time step: 2 Sim. Time [au] 80.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00
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O -0.41034427E-04 0.11864697E+00 -0.29029271E-02
1414
H 0.75087292E+00 -0.47984511E+00 0.59818735E-02
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H -0.74983677E+00 -0.47388134E+00 0.32978387E-01
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3
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Time step: 2 Sim. Time [au] 80.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00
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O 0.47025083E-02 0.12254746E+00 -0.21837429E-02
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H 0.75414174E+00 -0.50091285E+00 -0.27708716E-01
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H -0.82636112E+00 -0.51443618E+00 0.55371666E-01

‎tests/CMD/movie.xyz.ref

+2-2
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@@ -1,10 +1,10 @@
11
3
2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.00000000E+00 0.11800000E+00 0.00000000E+00
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H 0.75724487E+00 -0.47303403E+00 0.13856067E-02
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H -0.74354708E+00 -0.46287261E+00 0.13856067E-02
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3
7-
Time step: 2 Sim. Time [au] 40.00
7+
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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O 0.00000000E+00 0.11800000E+00 0.00000000E+00
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H 0.75620396E+00 -0.47230860E+00 0.19365039E-02
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H -0.73349721E+00 -0.45795962E+00 0.19252301E-02

‎tests/CP2K/movie.xyz.ref

+3-3
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@@ -1,15 +1,15 @@
11
3
2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.23510548E-03 0.11748812E+00 -0.68445250E-03
44
H 0.76728020E+00 -0.47327987E+00 0.16351704E-02
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H -0.77101180E+00 -0.48689686E+00 0.92284843E-02
66
3
7-
Time step: 2 Sim. Time [au] 40.00
7+
Units: angs.; Time step: 22 ; Sim. Time [au]: 40.00
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O 0.38915618E-03 0.11501762E+00 -0.14733113E-02
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H 0.78779756E+00 -0.48418321E+00 0.38830616E-02
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H -0.79474833E+00 -0.51184287E+00 0.21771332E-01
1111
3
12-
Time step: 3 Sim. Time [au] 60.00
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Units: angs.; Time step: 3 ; Sim. Time [au]: 60.00
1313
O 0.40519360E-03 0.11027053E+00 -0.24807930E-02
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H 0.81886300E+00 -0.50447138E+00 0.75568133E-02
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H -0.82616347E+00 -0.54026300E+00 0.41079141E-01

‎tests/CP2K_MPI/movie.xyz.ref

+3-3
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@@ -1,15 +1,15 @@
11
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2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.23510562E-03 0.11771225E+00 -0.68445270E-03
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H 0.76845358E+00 -0.47323495E+00 0.16351689E-02
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H -0.77218518E+00 -0.48685194E+00 0.92284884E-02
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3
7-
Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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O 0.38931195E-03 0.11591283E+00 -0.14631870E-02
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H 0.79125965E+00 -0.48379496E+00 0.38062465E-02
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H -0.79764725E+00 -0.51022546E+00 0.21355782E-01
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Time step: 3 Sim. Time [au] 60.00
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Units: angs.; Time step: 3 ; Sim. Time [au]: 60.00
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O 0.41576985E-03 0.11229508E+00 -0.24372315E-02
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H 0.82195657E+00 -0.50234872E+00 0.71985639E-02
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H -0.82741912E+00 -0.53498874E+00 0.39304457E-01

‎tests/DOUBLEWELL/movie.xyz.ref

+2-2
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@@ -1,6 +1,6 @@
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1
2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ne -0.12831198E-02 0.11703766E+00 0.00000000E+00
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1
5-
Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ne -0.51729409E-02 0.11419424E+00 0.00000000E+00

‎tests/DOUBLEWELL/velocities.xyz.ref

+4-4
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@@ -1,6 +1,6 @@
1-
1
2-
Time step: 1
1+
1
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Units: a.u.; Time step: 1
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Ne -0.2443860422E-03 -0.1797959931E-03 0.0000000000E+00
4-
1
5-
Time step: 2
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1
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Units: a.u.; Time step: 2
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Ne -0.4965534863E-03 -0.3513445048E-03 0.0000000000E+00

‎tests/GLE-CANONICAL/movie.xyz.ref

+2-2
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@@ -1,10 +1,10 @@
11
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2-
Time step: 1 Sim. Time [au] 10.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00
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O 0.21242138E-03 0.11809837E+00 -0.79131621E-03
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H 0.75656024E+00 -0.46600840E+00 0.60718711E-02
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H -0.75756110E+00 -0.47812917E+00 0.55339979E-02
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7-
Time step: 2 Sim. Time [au] 20.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 20.00
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O 0.43967630E-03 0.11824696E+00 -0.14673891E-02
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H 0.75475178E+00 -0.46104701E+00 0.12900313E-01
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H -0.75792387E+00 -0.48516140E+00 0.10717504E-01

‎tests/GLE-CANONICAL/velocities.xyz.ref

+4-4
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@@ -1,10 +1,10 @@
1-
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Time step: 1
1+
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Units: a.u.; Time step: 1
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O 0.1677017027E-04 0.6177284374E-04 -0.1023875601E-03
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H -0.3484022135E-03 0.9842070438E-03 0.1065399840E-02
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H -0.1301242718E-03 -0.1366607695E-02 0.9354880128E-03
6-
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Time step: 2
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Units: a.u.; Time step: 2
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O 0.6687940888E-04 0.2849217738E-04 -0.1084377997E-03
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H -0.4118501723E-03 0.1022520745E-02 0.1418870290E-02
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H -0.2122179486E-03 -0.1099821990E-02 0.9424860771E-03

‎tests/H2O_SCHWENKE/movie.xyz.ref

+1-1
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@@ -1,5 +1,5 @@
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2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O -0.61360661E-07 0.11798960E+00 -0.23219057E-09
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H 0.75693652E+00 -0.47191813E+00 -0.14713543E-08
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H -0.75693758E+00 -0.47191813E+00 -0.14713543E-08

‎tests/H2O_SCHWENKE_PIMD/movie.xyz.ref

+10-10
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@@ -1,50 +1,50 @@
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2-
Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O -0.12083938E-02 0.11830991E+00 0.71734779E-03
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H 0.76066994E+00 -0.47523035E+00 -0.76389825E-02
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H -0.74248771E+00 -0.47367788E+00 -0.36354917E-02
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7-
Time step: 1 Sim. Time [au] 20.00
7+
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.80985387E-04 0.11694942E+00 0.45556695E-03
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H 0.76694201E+00 -0.47590015E+00 -0.74345295E-02
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H -0.76900922E+00 -0.45157862E+00 0.31604714E-03
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O -0.33627926E-03 0.11839556E+00 0.65861546E-04
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H 0.76654469E+00 -0.48039230E+00 -0.61359349E-02
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H -0.76196819E+00 -0.46988778E+00 0.52038584E-02
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.84435611E-03 0.11710864E+00 -0.66826162E-04
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H 0.75418761E+00 -0.46371653E+00 -0.39391948E-02
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H -0.76820777E+00 -0.46619053E+00 0.51147382E-02
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.23959871E-02 0.11751167E+00 0.14205680E-02
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H 0.75329894E+00 -0.46996488E+00 -0.73862035E-02
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H -0.79179511E+00 -0.46635384E+00 -0.14960403E-01
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O -0.44172695E-03 0.11890421E+00 -0.11987099E-02
2929
H 0.76595808E+00 -0.46702691E+00 0.10228920E-01
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H -0.75989908E+00 -0.49126558E+00 0.88641280E-02
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O -0.30965923E-03 0.11754233E+00 -0.82965765E-03
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H 0.76003487E+00 -0.46651093E+00 0.13038239E-01
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H -0.75606282E+00 -0.47027618E+00 0.19951548E-03
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.97105547E-03 0.11849638E+00 -0.14038561E-02
3939
H 0.74873717E+00 -0.48604620E+00 0.12547242E-01
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H -0.76507089E+00 -0.46581552E+00 0.97915471E-02
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.20802456E-03 0.11737082E+00 -0.41768812E-03
4444
H 0.75600119E+00 -0.46957273E+00 0.78963913E-02
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H -0.76022122E+00 -0.46447187E+00 -0.11991736E-02
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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O 0.98697769E-03 0.11894732E+00 -0.90415747E-03
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H 0.74609216E+00 -0.47761489E+00 0.91261648E-02
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H -0.76265778E+00 -0.48140610E+00 0.52847855E-02

‎tests/HARMON/movie.xyz.ref

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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99998026E-01 0.00000000E+00 0.00000000E+00
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99997037E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99996266E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99995718E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99995385E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99995273E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99995384E-01 0.00000000E+00 0.00000000E+00
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Time step: 1 Sim. Time [au] 20.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99995719E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99996267E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
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Ki 0.99997037E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99992107E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99988148E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99985057E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99982869E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99981524E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99981074E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99981520E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99982869E-01 0.00000000E+00 0.00000000E+00
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Time step: 2 Sim. Time [au] 40.00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99985061E-01 0.00000000E+00 0.00000000E+00
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Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
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Ki 0.99988144E-01 0.00000000E+00 0.00000000E+00

‎tests/LANGEVIN/movie.xyz.ref

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O -0.95767917E-03 0.11877717E+00 0.34043831E-04
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H 0.74369288E+00 -0.47251481E+00 -0.75485069E-03
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O -0.44558442E-02 0.11976004E+00 -0.18499920E-02
99
H 0.73053780E+00 -0.46683069E+00 0.37934696E-02
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H -0.76280977E+00 -0.48723658E+00 -0.45796685E-02

‎tests/LANGEVIN/velocities.xyz.ref

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H -0.1030409026E-02 0.5941015022E-03 -0.1931683634E-04
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H -0.2826607923E-03 -0.4697366521E-03 -0.4173439440E-03
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Units: a.u.; Time step: 2
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O -0.4580786258E-03 -0.7497028735E-05 -0.7623905916E-04
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H -0.8645655682E-03 0.1762900195E-03 0.1315165778E-02
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H -0.8093060080E-03 0.2715563037E-03 -0.7097598643E-04

‎tests/LZ_ENE/movie.xyz.ref

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Time step: 1 Sim. Time [au] 10.00
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Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00
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C -0.99224395E+00 -0.13318068E+01 -0.42427680E-01
44
N 0.44286236E+00 0.96282581E+00 0.93386892E+00
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H -0.43378626E+00 -0.19807567E+01 -0.65001217E+00

‎tests/MM/movie.xyz.ref

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O -0.14986599E+01 0.81154053E-03 0.38231497E-03
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O 0.14991540E+01 -0.38317160E-03 -0.18973020E-03
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H -0.78420876E-02 -0.67990820E-02 -0.30567100E-02
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O -0.14973635E+01 0.16232914E-02 0.76472500E-03
99
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‎tests/MM/velocities.xyz.ref

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‎tests/MORSE/movie.xyz.ref

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‎tests/MTS/movie.xyz.ref

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‎tests/MTS/velocities.xyz.ref

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