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Velocity and geometry units added to output files. (#200)
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* Velocity and geometry units added to output files.

* Modifying units format and updating some tests

* Modifying remaining tests

* TERAPI tests
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@JanosJiri
JanosJiri authored Jan 30, 2025
1 parent eef82e1 commit c9eed65
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Showing 68 changed files with 432 additions and 431 deletions.
5 changes: 3 additions & 2 deletions src/analysis.F90
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Expand Up @@ -116,7 +116,8 @@ subroutine trajout(x, y, z, time_step)
do iw = 1, nwalk
write (UMOVIE, *) natom
! In the future, we should get rid of the time step?
write (UMOVIE, '(A10,I20,A15,F15.2)') 'Time step:', time_step, ' Sim. Time [au]', sim_time
write (UMOVIE, '(A25,I12,A20,F15.2)') 'Units: angs.; Time step:', time_step, ' ; Sim. Time [au]:', sim_time

do iat = 1, natom
! printing with slightly lower precision for saving space
write (UMOVIE, '(A2,3E18.8E2)') names(iat), x(iat, iw) / ANG, y(iat, iw) / ANG, z(iat, iw) / ANG
Expand Down Expand Up @@ -178,7 +179,7 @@ subroutine velout(vx, vy, vz, time_step)
integer :: iat, iw

write (UVELOC, '(I0)') natom
write (UVELOC, '(A,I0)') 'Time step: ', time_step
write (UVELOC, '(A25,I0)') 'Units: a.u.; Time step: ', time_step

do iw = 1, nwalk
do iat = 1, natom
Expand Down
8 changes: 4 additions & 4 deletions tests/ABINITIO/movie.xyz.ref
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3
Time step: 1 Sim. Time [au] 40.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00
O 0.16014916E-03 0.11873960E+00 -0.56945613E-03
H 0.75096494E+00 -0.47810181E+00 0.11551059E-02
H -0.75327100E+00 -0.47740909E+00 0.76534516E-02
3
Time step: 1 Sim. Time [au] 40.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00
O 0.27503901E-02 0.12071651E+00 -0.20145645E-03
H 0.75254944E+00 -0.48841383E+00 -0.16254925E-01
H -0.79565987E+00 -0.49843959E+00 0.19238322E-01
3
Time step: 2 Sim. Time [au] 80.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00
O -0.41034427E-04 0.11864697E+00 -0.29029271E-02
H 0.75087292E+00 -0.47984511E+00 0.59818735E-02
H -0.74983677E+00 -0.47388134E+00 0.32978387E-01
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Time step: 2 Sim. Time [au] 80.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00
O 0.47025083E-02 0.12254746E+00 -0.21837429E-02
H 0.75414174E+00 -0.50091285E+00 -0.27708716E-01
H -0.82636112E+00 -0.51443618E+00 0.55371666E-01
4 changes: 2 additions & 2 deletions tests/CMD/movie.xyz.ref
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Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.00000000E+00 0.11800000E+00 0.00000000E+00
H 0.75724487E+00 -0.47303403E+00 0.13856067E-02
H -0.74354708E+00 -0.46287261E+00 0.13856067E-02
3
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
O 0.00000000E+00 0.11800000E+00 0.00000000E+00
H 0.75620396E+00 -0.47230860E+00 0.19365039E-02
H -0.73349721E+00 -0.45795962E+00 0.19252301E-02
6 changes: 3 additions & 3 deletions tests/CP2K/movie.xyz.ref
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Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.23510548E-03 0.11748812E+00 -0.68445250E-03
H 0.76728020E+00 -0.47327987E+00 0.16351704E-02
H -0.77101180E+00 -0.48689686E+00 0.92284843E-02
3
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 22 ; Sim. Time [au]: 40.00
O 0.38915618E-03 0.11501762E+00 -0.14733113E-02
H 0.78779756E+00 -0.48418321E+00 0.38830616E-02
H -0.79474833E+00 -0.51184287E+00 0.21771332E-01
3
Time step: 3 Sim. Time [au] 60.00
Units: angs.; Time step: 3 ; Sim. Time [au]: 60.00
O 0.40519360E-03 0.11027053E+00 -0.24807930E-02
H 0.81886300E+00 -0.50447138E+00 0.75568133E-02
H -0.82616347E+00 -0.54026300E+00 0.41079141E-01
6 changes: 3 additions & 3 deletions tests/CP2K_MPI/movie.xyz.ref
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3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.23510562E-03 0.11771225E+00 -0.68445270E-03
H 0.76845358E+00 -0.47323495E+00 0.16351689E-02
H -0.77218518E+00 -0.48685194E+00 0.92284884E-02
3
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
O 0.38931195E-03 0.11591283E+00 -0.14631870E-02
H 0.79125965E+00 -0.48379496E+00 0.38062465E-02
H -0.79764725E+00 -0.51022546E+00 0.21355782E-01
3
Time step: 3 Sim. Time [au] 60.00
Units: angs.; Time step: 3 ; Sim. Time [au]: 60.00
O 0.41576985E-03 0.11229508E+00 -0.24372315E-02
H 0.82195657E+00 -0.50234872E+00 0.71985639E-02
H -0.82741912E+00 -0.53498874E+00 0.39304457E-01
4 changes: 2 additions & 2 deletions tests/DOUBLEWELL/movie.xyz.ref
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1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ne -0.12831198E-02 0.11703766E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ne -0.51729409E-02 0.11419424E+00 0.00000000E+00
8 changes: 4 additions & 4 deletions tests/DOUBLEWELL/velocities.xyz.ref
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1
Time step: 1
1
Units: a.u.; Time step: 1
Ne -0.2443860422E-03 -0.1797959931E-03 0.0000000000E+00
1
Time step: 2
1
Units: a.u.; Time step: 2
Ne -0.4965534863E-03 -0.3513445048E-03 0.0000000000E+00
4 changes: 2 additions & 2 deletions tests/GLE-CANONICAL/movie.xyz.ref
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Time step: 1 Sim. Time [au] 10.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00
O 0.21242138E-03 0.11809837E+00 -0.79131621E-03
H 0.75656024E+00 -0.46600840E+00 0.60718711E-02
H -0.75756110E+00 -0.47812917E+00 0.55339979E-02
3
Time step: 2 Sim. Time [au] 20.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 20.00
O 0.43967630E-03 0.11824696E+00 -0.14673891E-02
H 0.75475178E+00 -0.46104701E+00 0.12900313E-01
H -0.75792387E+00 -0.48516140E+00 0.10717504E-01
8 changes: 4 additions & 4 deletions tests/GLE-CANONICAL/velocities.xyz.ref
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3
Time step: 1
3
Units: a.u.; Time step: 1
O 0.1677017027E-04 0.6177284374E-04 -0.1023875601E-03
H -0.3484022135E-03 0.9842070438E-03 0.1065399840E-02
H -0.1301242718E-03 -0.1366607695E-02 0.9354880128E-03
3
Time step: 2
3
Units: a.u.; Time step: 2
O 0.6687940888E-04 0.2849217738E-04 -0.1084377997E-03
H -0.4118501723E-03 0.1022520745E-02 0.1418870290E-02
H -0.2122179486E-03 -0.1099821990E-02 0.9424860771E-03
2 changes: 1 addition & 1 deletion tests/H2O_SCHWENKE/movie.xyz.ref
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3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.61360661E-07 0.11798960E+00 -0.23219057E-09
H 0.75693652E+00 -0.47191813E+00 -0.14713543E-08
H -0.75693758E+00 -0.47191813E+00 -0.14713543E-08
20 changes: 10 additions & 10 deletions tests/H2O_SCHWENKE_PIMD/movie.xyz.ref
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Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.12083938E-02 0.11830991E+00 0.71734779E-03
H 0.76066994E+00 -0.47523035E+00 -0.76389825E-02
H -0.74248771E+00 -0.47367788E+00 -0.36354917E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.80985387E-04 0.11694942E+00 0.45556695E-03
H 0.76694201E+00 -0.47590015E+00 -0.74345295E-02
H -0.76900922E+00 -0.45157862E+00 0.31604714E-03
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.33627926E-03 0.11839556E+00 0.65861546E-04
H 0.76654469E+00 -0.48039230E+00 -0.61359349E-02
H -0.76196819E+00 -0.46988778E+00 0.52038584E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.84435611E-03 0.11710864E+00 -0.66826162E-04
H 0.75418761E+00 -0.46371653E+00 -0.39391948E-02
H -0.76820777E+00 -0.46619053E+00 0.51147382E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.23959871E-02 0.11751167E+00 0.14205680E-02
H 0.75329894E+00 -0.46996488E+00 -0.73862035E-02
H -0.79179511E+00 -0.46635384E+00 -0.14960403E-01
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.44172695E-03 0.11890421E+00 -0.11987099E-02
H 0.76595808E+00 -0.46702691E+00 0.10228920E-01
H -0.75989908E+00 -0.49126558E+00 0.88641280E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.30965923E-03 0.11754233E+00 -0.82965765E-03
H 0.76003487E+00 -0.46651093E+00 0.13038239E-01
H -0.75606282E+00 -0.47027618E+00 0.19951548E-03
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.97105547E-03 0.11849638E+00 -0.14038561E-02
H 0.74873717E+00 -0.48604620E+00 0.12547242E-01
H -0.76507089E+00 -0.46581552E+00 0.97915471E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.20802456E-03 0.11737082E+00 -0.41768812E-03
H 0.75600119E+00 -0.46957273E+00 0.78963913E-02
H -0.76022122E+00 -0.46447187E+00 -0.11991736E-02
3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O 0.98697769E-03 0.11894732E+00 -0.90415747E-03
H 0.74609216E+00 -0.47761489E+00 0.91261648E-02
H -0.76265778E+00 -0.48140610E+00 0.52847855E-02
40 changes: 20 additions & 20 deletions tests/HARMON/movie.xyz.ref
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1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99998026E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99997037E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99996266E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99995718E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99995385E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99995273E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99995384E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99995719E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99996267E-01 0.00000000E+00 0.00000000E+00
1
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
Ki 0.99997037E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99992107E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99988148E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99985057E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99982869E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99981524E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99981074E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99981520E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99982869E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99985061E-01 0.00000000E+00 0.00000000E+00
1
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
Ki 0.99988144E-01 0.00000000E+00 0.00000000E+00
4 changes: 2 additions & 2 deletions tests/LANGEVIN/movie.xyz.ref
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3
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.95767917E-03 0.11877717E+00 0.34043831E-04
H 0.74369288E+00 -0.47251481E+00 -0.75485069E-03
H -0.75468536E+00 -0.48920089E+00 0.85512166E-03
3
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
O -0.44558442E-02 0.11976004E+00 -0.18499920E-02
H 0.73053780E+00 -0.46683069E+00 0.37934696E-02
H -0.76280977E+00 -0.48723658E+00 -0.45796685E-02
8 changes: 4 additions & 4 deletions tests/LANGEVIN/velocities.xyz.ref
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3
Time step: 1
3
Units: a.u.; Time step: 1
O -0.1539999302E-03 0.1445046186E-04 -0.8662749232E-04
H -0.1030409026E-02 0.5941015022E-03 -0.1931683634E-04
H -0.2826607923E-03 -0.4697366521E-03 -0.4173439440E-03
3
Time step: 2
3
Units: a.u.; Time step: 2
O -0.4580786258E-03 -0.7497028735E-05 -0.7623905916E-04
H -0.8645655682E-03 0.1762900195E-03 0.1315165778E-02
H -0.8093060080E-03 0.2715563037E-03 -0.7097598643E-04
2 changes: 1 addition & 1 deletion tests/LZ_ENE/movie.xyz.ref
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Time step: 1 Sim. Time [au] 10.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00
C -0.99224395E+00 -0.13318068E+01 -0.42427680E-01
N 0.44286236E+00 0.96282581E+00 0.93386892E+00
H -0.43378626E+00 -0.19807567E+01 -0.65001217E+00
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4 changes: 2 additions & 2 deletions tests/MM/movie.xyz.ref
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Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
O -0.14986599E+01 0.81154053E-03 0.38231497E-03
O 0.14991540E+01 -0.38317160E-03 -0.18973020E-03
H -0.78420876E-02 -0.67990820E-02 -0.30567100E-02
3
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
O -0.14973635E+01 0.16232914E-02 0.76472500E-03
O 0.14983372E+01 -0.76623132E-03 -0.37941045E-03
H -0.15454823E-01 -0.13603277E-01 -0.61157217E-02
8 changes: 4 additions & 4 deletions tests/MM/velocities.xyz.ref
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3
Time step: 1
3
Units: a.u.; Time step: 1
O 0.1245551781E-03 0.7668940299E-04 0.3612802064E-04
O -0.7855382563E-04 -0.3619918378E-04 -0.1792454630E-04
H -0.7301345615E-03 -0.6426617234E-03 -0.2889259782E-03
3
Time step: 2
3
Units: a.u.; Time step: 2
O 0.1198644073E-03 0.7672390601E-04 0.3614361841E-04
O -0.7591327712E-04 -0.3618559001E-04 -0.1791847997E-04
H -0.6975933839E-03 -0.6434251168E-03 -0.2892698313E-03
8 changes: 4 additions & 4 deletions tests/MORSE/movie.xyz.ref
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2
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
N 0.16695183E-03 0.29629285E-02 -0.57893028E-03
N -0.16695183E-03 0.11970371E+01 0.57893028E-03
2
Time step: 1 Sim. Time [au] 20.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 20.00
N 0.12067986E-02 -0.36659980E-02 -0.16131200E-03
N -0.12067986E-02 0.12036660E+01 0.16131200E-03
2
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
N 0.30099322E-03 0.47861831E-02 -0.13896213E-02
N -0.30099322E-03 0.11952138E+01 0.13896213E-02
2
Time step: 2 Sim. Time [au] 40.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 40.00
N 0.24377982E-02 -0.82548955E-02 -0.57610156E-03
N -0.24377982E-02 0.12082549E+01 0.57610156E-03
4 changes: 2 additions & 2 deletions tests/MTS/movie.xyz.ref
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Time step: 1 Sim. Time [au] 80.00
Units: angs.; Time step: 1 ; Sim. Time [au]: 80.00
Ne -0.17742196E-02 0.97181047E-02 -0.29080375E-02
B 0.32717180E-02 0.11873272E+01 0.51425156E-02
2
Time step: 2 Sim. Time [au] 160.00
Units: angs.; Time step: 2 ; Sim. Time [au]: 160.00
Ne -0.89942531E-02 0.16499564E-01 -0.10781854E-01
B 0.13879264E-01 0.11757620E+01 0.17045400E-01
8 changes: 4 additions & 4 deletions tests/MTS/velocities.xyz.ref
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Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
2
Time step: 1
2
Units: a.u.; Time step: 1
Ne -0.9020489517E-04 0.2176128593E-03 -0.6184309700E-04
B 0.1623256811E-03 -0.2959515164E-03 0.1034973984E-03
2
Time step: 2
2
Units: a.u.; Time step: 2
Ne -0.2204569256E-03 0.2570918513E-03 -0.2855368408E-03
B 0.2577573209E-03 -0.4057825776E-03 0.3769130522E-03
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