Commit JT 033020

- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation

examples/SPIN/test_problems/validation_langevin_precession/langevin.py

@@ -1,12 +1,8 @@
 #!/usr/bin/env python3
 
-#Program fitting the exchange interaction
-#Model curve: Bethe-Slater function
 import numpy as np, pylab, tkinter
 import matplotlib.pyplot as plt
 import mpmath as mp
-# from scipy.optimize import curve_fit
-# from decimal import *
 
 mub=5.78901e-5          # Bohr magneton (eV/T)
 kb=8.617333262145e-5    # Boltzman constant (eV/K)
@@ -24,4 +20,3 @@ tf=20.0
 for i in range (0,npoints): 
     temp=ti+i*(tf-ti)/npoints
     print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp)))
-

examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh

@@ -20,7 +20,7 @@ do
 done
 
 # compute Langevin
-python3 -m langevin.py > res_langevin.dat
+python3 langevin.py > res_langevin.dat
 
 # plot results
-python3 -m plot_precession.py res_lammps.dat res_langevin.dat
+python3 plot_precession.py res_lammps.dat res_langevin.dat