Updated input for Schwenke testing to zero K, now passes tests

tests/H2O_SCHWENKE/energies.dat.ref

@@ -1,2 +1,2 @@
  #        Time[fs] E-potential           E-kinetic     E-Total    E-Total-Avg
-           0.48    0.1056085493E-03    0.1328066564E-02    0.1433675113E-02    0.1433675113E-02
+           0.48    0.6381703173E-05    0.7149142696E-06    0.7096617443E-05    0.7096617443E-05

tests/H2O_SCHWENKE/forces.xyz.ref

@@ -1,5 +1,5 @@
            3
-net force: -0.36850E-04 -0.22684E-04  0.21286E-06 torque force:  0.34526E-07  0.32664E-06  0.13444E-04
-O  -0.1084501047E-01  0.4654549435E-02 -0.4100915718E-05
-H   0.8347905491E-02 -0.6517930688E-02  0.5991183457E-05
-H   0.2460254570E-02  0.1840696957E-02 -0.1677405640E-05
+net force: -0.35413E-04 -0.22257E-04 -0.10937E-06 torque force: -0.29376E-07  0.13497E-10  0.12718E-04
+O  -0.1752322176E-04 -0.2737840439E-02 -0.6114886375E-07
+H  -0.1019196611E-02  0.1357557850E-02 -0.2410618973E-07
+H   0.1001307070E-02  0.1358025502E-02 -0.2411562662E-07

tests/H2O_SCHWENKE/input.in

@@ -15,6 +15,6 @@ nwritef=1,		! write forces
 
 &nhcopt
 inose=0,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
-temp=100
+temp=0
 rem_comrot=.true.       ! this is a default value, remove rotations at the beginning
 /

tests/H2O_SCHWENKE/movie.xyz.ref

@@ -1,5 +1,5 @@
            3
 Time step:                   1 Sim. Time [au]          20.00
-O     0.74882117E-03    0.11721115E+00    0.52819796E-03
-H     0.75097634E+00   -0.46201846E+00    0.10479453E-02
-H    -0.75994420E+00   -0.46946219E+00    0.10479453E-02
+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