Commit 51e3f9dc authored by julient31's avatar julient31
Browse files

Commit JT 033020 

- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation
parent a739b8c6

doc/src/min_modify.rst

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@@ -91,7 +91,7 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\ 
the 2-norm (Euclidean length) of the global force vector:



.. math::

    || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N}

    || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2}



The *max* norm computes the length of the 3-vector force 

for each atom  (2-norm), and takes the maximum value of those across

examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py

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@@ -65,6 +65,6 @@ for t in range (0,N): 
  # calc. average magnetization

  Sm = (S1+S2)*0.5

  # calc. energy

  en = -J0*(np.dot(S1,S2))

  en = -2.0*J0*(np.dot(S1,S2))

  # print res. in ps for comparison with LAMMPS

  print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)

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

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@@ -13,7 +13,7 @@ en="$(echo "$en-$in" | bc -l)" 
tail -n +$in log.lammps | head -n $en > res_lammps.dat



# compute Langevin

python3 -m llg_precession.py > res_llg.dat

python3 llg_precession.py > res_llg.dat



# plot results

python3 -m plot_precession.py res_lammps.dat res_llg.dat
 
python3 plot_precession.py res_lammps.dat res_llg.dat

examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in

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@@ -3,7 +3,7 @@ 
units           metal

atom_style      spin

atom_modify     map array

boundary        p p p

boundary        f f f



# read_data     singlespin.data

examples/SPIN/test_problems/validation_langevin_precession/langevin.py

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#!/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)))

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