TERAPI tests

JanosJiri · JanosJiri · commit d4a87f63e40f · 2025-01-29T14:12:51.000+01:00
diff --git a/tests/TERAPI-LZ/movie.xyz.ref b/tests/TERAPI-LZ/movie.xyz.ref
@@ -1,29 +1,29 @@
            6
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 C    -0.16723959E-01   -0.76253538E-02    0.44241411E-02
 N    -0.11632291E-01   -0.41551263E-02    0.13387547E+01
 H     0.99378308E+00    0.53869432E-01   -0.45223006E+00
 H     0.94448319E+00    0.25082191E-01    0.16487657E+01
 H    -0.81183012E+00    0.38002043E-01    0.18811654E+01
 H    -0.76602689E+00    0.31544229E-01   -0.57760137E+00
            6
-Time step:                   2 Sim. Time [au]          20.00
+Units: angs.;  Time step:           2  ;  Sim. Time [au]:          20.00
 C    -0.17920265E-01   -0.78757310E-02   -0.31355523E-02
 N    -0.12108063E-01   -0.34083820E-02    0.13462848E+01
 H     0.99374523E+00    0.53380048E-01   -0.45125293E+00
 H     0.95268309E+00    0.22101396E-01    0.16522517E+01
 H    -0.80371675E+00    0.33577984E-01    0.18596712E+01
 H    -0.76143602E+00    0.32045533E-01   -0.57512841E+00
            6
-Time step:                   3 Sim. Time [au]          30.00
+Units: angs.;  Time step:           3  ;  Sim. Time [au]:          30.00
 C    -0.18779626E-01   -0.81531535E-02   -0.11048396E-01
 N    -0.12506342E-01   -0.26669538E-02    0.13541251E+01
 H     0.99303132E+00    0.52725753E-01   -0.45013188E+00
 H     0.96070211E+00    0.19337126E-01    0.16566918E+01
 H    -0.79640481E+00    0.29105820E-01    0.18391089E+01
 H    -0.76027853E+00    0.32939462E-01   -0.57478856E+00
            6
-Time step:                   4 Sim. Time [au]          40.00
+Units: angs.;  Time step:           4  ;  Sim. Time [au]:          40.00
 C    -0.19295974E-01   -0.84675025E-02   -0.19376911E-01
 N    -0.12738799E-01   -0.19155065E-02    0.13623543E+01
 H     0.99180206E+00    0.51979150E-01   -0.44899875E+00
diff --git a/tests/TERAPI-PIMD-PARALLEL/movie.xyz.ref b/tests/TERAPI-PIMD-PARALLEL/movie.xyz.ref
@@ -1,20 +1,20 @@
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11797451E+00    0.00000000E+00
 H     0.75684348E+00   -0.47179770E+00    0.00000000E+00
 H    -0.75684348E+00   -0.47179770E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796495E+00    0.00000000E+00
 H     0.75678478E+00   -0.47172184E+00    0.00000000E+00
 H    -0.75678478E+00   -0.47172184E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796176E+00    0.00000000E+00
 H     0.75676522E+00   -0.47169655E+00    0.00000000E+00
 H    -0.75676522E+00   -0.47169655E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796495E+00    0.00000000E+00
 H     0.75678478E+00   -0.47172184E+00    0.00000000E+00
 H    -0.75678478E+00   -0.47172184E+00    0.00000000E+00
diff --git a/tests/TERAPI-PIMD/movie.xyz.ref b/tests/TERAPI-PIMD/movie.xyz.ref
@@ -1,20 +1,20 @@
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11797451E+00    0.00000000E+00
 H     0.75684348E+00   -0.47179770E+00    0.00000000E+00
 H    -0.75684348E+00   -0.47179770E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796495E+00    0.00000000E+00
 H     0.75678478E+00   -0.47172184E+00    0.00000000E+00
 H    -0.75678478E+00   -0.47172184E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796176E+00    0.00000000E+00
 H     0.75676522E+00   -0.47169655E+00    0.00000000E+00
 H    -0.75676522E+00   -0.47169655E+00    0.00000000E+00
            3
-Time step:                   1 Sim. Time [au]          10.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          10.00
 O     0.00000000E+00    0.11796495E+00    0.00000000E+00
 H     0.75678478E+00   -0.47172184E+00    0.00000000E+00
 H    -0.75678478E+00   -0.47172184E+00    0.00000000E+00
diff --git a/tests/TERAPI-REMD/movie.xyz.00.ref b/tests/TERAPI-REMD/movie.xyz.00.ref
@@ -1,25 +1,25 @@
            3
-Time step:                   1 Sim. Time [au]          40.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          40.00
 O     0.32351939E-02    0.11597494E+00    0.39135600E-02
 H     0.75027629E+00   -0.47148625E+00    0.55620607E-02
 H    -0.75392500E+00   -0.46754193E+00    0.13321393E-01
            3
-Time step:                   2 Sim. Time [au]          80.00
+Units: angs.;  Time step:           2  ;  Sim. Time [au]:          80.00
 O     0.50605765E-02    0.11494238E+00    0.53793043E-02
 H     0.74141307E+00   -0.46889861E+00    0.15245292E-01
 H    -0.74593145E+00   -0.46321568E+00    0.20888324E-01
            3
-Time step:                   3 Sim. Time [au]         120.00
+Units: angs.;  Time step:           3  ;  Sim. Time [au]:         120.00
 O     0.65656141E-02    0.11345833E+00    0.67116288E-02
 H     0.73309994E+00   -0.46576799E+00    0.27188522E-01
 H    -0.73425854E+00   -0.45750354E+00    0.26170595E-01
            3
-Time step:                   4 Sim. Time [au]         160.00
+Units: angs.;  Time step:           4  ;  Sim. Time [au]:         160.00
 O     0.71511233E-02    0.10426190E+00   -0.14042232E-01
 H     0.74665020E+00   -0.44853752E+00    0.63253434E-01
 H    -0.77860546E+00   -0.45850293E+00    0.46566368E-01
            3
-Time step:                   5 Sim. Time [au]         200.00
+Units: angs.;  Time step:           5  ;  Sim. Time [au]:         200.00
 O     0.31973798E-02    0.10224910E+00   -0.16913011E-01
 H     0.74600782E+00   -0.44660031E+00    0.67195815E-01
 H    -0.76605869E+00   -0.43809533E+00    0.59313818E-01
diff --git a/tests/TERAPI-REMD/movie.xyz.01.ref b/tests/TERAPI-REMD/movie.xyz.01.ref
@@ -1,25 +1,25 @@
            3
-Time step:                   1 Sim. Time [au]          40.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          40.00
 O     0.98117339E-01    0.11812737E+00    0.49235654E-03
 H     0.78717074E+00   -0.47923954E+00    0.12201750E-03
 H    -0.72735887E+00   -0.46518001E+00   -0.59209467E-02
            3
-Time step:                   2 Sim. Time [au]          80.00
+Units: angs.;  Time step:           2  ;  Sim. Time [au]:          80.00
 O     0.73791303E-02    0.11241494E+00   -0.74280523E-02
 H     0.75817548E+00   -0.46812310E+00    0.32316830E-01
 H    -0.77466734E+00   -0.46526306E+00    0.33423674E-01
            3
-Time step:                   3 Sim. Time [au]         120.00
+Units: angs.;  Time step:           3  ;  Sim. Time [au]:         120.00
 O     0.77639960E-02    0.10718096E+00   -0.11032656E-01
 H     0.75100634E+00   -0.45488134E+00    0.48448158E-01
 H    -0.78336054E+00   -0.46636210E+00    0.40417837E-01
            3
-Time step:                   4 Sim. Time [au]         160.00
+Units: angs.;  Time step:           4  ;  Sim. Time [au]:         160.00
 O     0.89518449E-01    0.10753818E+00    0.10738868E-01
 H     0.82654526E+00   -0.51619627E+00    0.15138527E-01
 H    -0.66167645E+00   -0.39745827E+00   -0.62600621E-01
            3
-Time step:                   5 Sim. Time [au]         200.00
+Units: angs.;  Time step:           5  ;  Sim. Time [au]:         200.00
 O     0.90179753E-01    0.10384198E+00    0.11304479E-01
 H     0.83500343E+00   -0.51004963E+00    0.27052857E-01
 H    -0.66539198E+00   -0.39967530E+00   -0.67279306E-01
diff --git a/tests/TERAPI-REMD/movie.xyz.02.ref b/tests/TERAPI-REMD/movie.xyz.02.ref
@@ -1,25 +1,25 @@
            3
-Time step:                   1 Sim. Time [au]          40.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          40.00
 O     0.48028038E-02    0.11657539E+00   -0.32626858E-02
 H     0.77061972E+00   -0.49321992E+00    0.16285747E-01
 H    -0.75490550E+00   -0.45174457E+00    0.17987526E-01
            3
-Time step:                   2 Sim. Time [au]          80.00
+Units: angs.;  Time step:           2  ;  Sim. Time [au]:          80.00
 O     0.92812777E-01    0.11747823E+00    0.41025860E-02
 H     0.80508928E+00   -0.50388597E+00    0.11035319E-02
 H    -0.70645428E+00   -0.43740805E+00   -0.39201150E-01
            3
-Time step:                   3 Sim. Time [au]         120.00
+Units: angs.;  Time step:           3  ;  Sim. Time [au]:         120.00
 O     0.90247888E-01    0.11488687E+00    0.92785229E-02
 H     0.81821470E+00   -0.51627311E+00    0.33987931E-02
 H    -0.67458738E+00   -0.40818592E+00   -0.58373176E-01
            3
-Time step:                   4 Sim. Time [au]         160.00
+Units: angs.;  Time step:           4  ;  Sim. Time [au]:         160.00
 O     0.91239487E-02    0.11004395E+00    0.89992647E-02
 H     0.72626313E+00   -0.45753366E+00    0.33619628E-01
 H    -0.72658379E+00   -0.45020989E+00    0.33055994E-01
            3
-Time step:                   5 Sim. Time [au]         200.00
+Units: angs.;  Time step:           5  ;  Sim. Time [au]:         200.00
 O     0.15667263E-01    0.10694113E+00    0.11996166E-01
 H     0.72708633E+00   -0.45063070E+00    0.42579813E-01
 H    -0.72401449E+00   -0.44514575E+00    0.49650660E-01
diff --git a/tests/TERAPI-SH-S0/movie.xyz.ref b/tests/TERAPI-SH-S0/movie.xyz.ref
@@ -1,10 +1,10 @@
            3
-Time step:                   1 Sim. Time [au]          40.00
+Units: angs.;  Time step:           1  ;  Sim. Time [au]:          40.00
 O     0.00000000E+00    0.11759214E+00    0.00000000E+00
 H     0.75449565E+00   -0.46876320E+00    0.00000000E+00
 H    -0.75449565E+00   -0.46876320E+00    0.00000000E+00
            3
-Time step:                   2 Sim. Time [au]          80.00
+Units: angs.;  Time step:           2  ;  Sim. Time [au]:          80.00
 O     0.00000000E+00    0.11651634E+00    0.00000000E+00
 H     0.74832564E+00   -0.46022569E+00    0.00000000E+00
 H    -0.74832564E+00   -0.46022569E+00    0.00000000E+00

Original file line number	Diff line number	Diff line change
`@@ -1,20 +1,20 @@`
`1`	`1`	`3`
`2`		`-Time step: 1 Sim. Time [au] 10.00`
	`2`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00`
`3`	`3`	`O 0.00000000E+00 0.11797451E+00 0.00000000E+00`
`4`	`4`	`H 0.75684348E+00 -0.47179770E+00 0.00000000E+00`
`5`	`5`	`H -0.75684348E+00 -0.47179770E+00 0.00000000E+00`
`6`	`6`	`3`
`7`		`-Time step: 1 Sim. Time [au] 10.00`
	`7`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00`
`8`	`8`	`O 0.00000000E+00 0.11796495E+00 0.00000000E+00`
`9`	`9`	`H 0.75678478E+00 -0.47172184E+00 0.00000000E+00`
`10`	`10`	`H -0.75678478E+00 -0.47172184E+00 0.00000000E+00`
`11`	`11`	`3`
`12`		`-Time step: 1 Sim. Time [au] 10.00`
	`12`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00`
`13`	`13`	`O 0.00000000E+00 0.11796176E+00 0.00000000E+00`
`14`	`14`	`H 0.75676522E+00 -0.47169655E+00 0.00000000E+00`
`15`	`15`	`H -0.75676522E+00 -0.47169655E+00 0.00000000E+00`
`16`	`16`	`3`
`17`		`-Time step: 1 Sim. Time [au] 10.00`
	`17`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 10.00`
`18`	`18`	`O 0.00000000E+00 0.11796495E+00 0.00000000E+00`
`19`	`19`	`H 0.75678478E+00 -0.47172184E+00 0.00000000E+00`
`20`	`20`	`H -0.75678478E+00 -0.47172184E+00 0.00000000E+00`
Original file line number	Diff line number	Diff line change
`@@ -1,25 +1,25 @@`
`1`	`1`	`3`
`2`		`-Time step: 1 Sim. Time [au] 40.00`
	`2`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00`
`3`	`3`	`O 0.32351939E-02 0.11597494E+00 0.39135600E-02`
`4`	`4`	`H 0.75027629E+00 -0.47148625E+00 0.55620607E-02`
`5`	`5`	`H -0.75392500E+00 -0.46754193E+00 0.13321393E-01`
`6`	`6`	`3`
`7`		`-Time step: 2 Sim. Time [au] 80.00`
	`7`	`+Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00`
`8`	`8`	`O 0.50605765E-02 0.11494238E+00 0.53793043E-02`
`9`	`9`	`H 0.74141307E+00 -0.46889861E+00 0.15245292E-01`
`10`	`10`	`H -0.74593145E+00 -0.46321568E+00 0.20888324E-01`
`11`	`11`	`3`
`12`		`-Time step: 3 Sim. Time [au] 120.00`
	`12`	`+Units: angs.; Time step: 3 ; Sim. Time [au]: 120.00`
`13`	`13`	`O 0.65656141E-02 0.11345833E+00 0.67116288E-02`
`14`	`14`	`H 0.73309994E+00 -0.46576799E+00 0.27188522E-01`
`15`	`15`	`H -0.73425854E+00 -0.45750354E+00 0.26170595E-01`
`16`	`16`	`3`
`17`		`-Time step: 4 Sim. Time [au] 160.00`
	`17`	`+Units: angs.; Time step: 4 ; Sim. Time [au]: 160.00`
`18`	`18`	`O 0.71511233E-02 0.10426190E+00 -0.14042232E-01`
`19`	`19`	`H 0.74665020E+00 -0.44853752E+00 0.63253434E-01`
`20`	`20`	`H -0.77860546E+00 -0.45850293E+00 0.46566368E-01`
`21`	`21`	`3`
`22`		`-Time step: 5 Sim. Time [au] 200.00`
	`22`	`+Units: angs.; Time step: 5 ; Sim. Time [au]: 200.00`
`23`	`23`	`O 0.31973798E-02 0.10224910E+00 -0.16913011E-01`
`24`	`24`	`H 0.74600782E+00 -0.44660031E+00 0.67195815E-01`
`25`	`25`	`H -0.76605869E+00 -0.43809533E+00 0.59313818E-01`
Original file line number	Diff line number	Diff line change
`@@ -1,10 +1,10 @@`
`1`	`1`	`3`
`2`		`-Time step: 1 Sim. Time [au] 40.00`
	`2`	`+Units: angs.; Time step: 1 ; Sim. Time [au]: 40.00`
`3`	`3`	`O 0.00000000E+00 0.11759214E+00 0.00000000E+00`
`4`	`4`	`H 0.75449565E+00 -0.46876320E+00 0.00000000E+00`
`5`	`5`	`H -0.75449565E+00 -0.46876320E+00 0.00000000E+00`
`6`	`6`	`3`
`7`		`-Time step: 2 Sim. Time [au] 80.00`
	`7`	`+Units: angs.; Time step: 2 ; Sim. Time [au]: 80.00`
`8`	`8`	`O 0.00000000E+00 0.11651634E+00 0.00000000E+00`
`9`	`9`	`H 0.74832564E+00 -0.46022569E+00 0.00000000E+00`
`10`	`10`	`H -0.74832564E+00 -0.46022569E+00 0.00000000E+00`