Commit JT 111519

- modified documentation spin (compute and exchange)
- modified compute spin for Ts

doc/src/Eqs/pair_spin_exchange_interaction.tex

@@ -1,11 +1,15 @@
 \documentclass[preview]{standalone}
 \usepackage{varwidth}
 \usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
+\usepackage{amsmath, amssymb, graphics, setspace}
+
 \begin{document}
 \begin{varwidth}{50in}
   \begin{equation}
-    \bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
+    H_{ex} = 
+    -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j 
+    %&{\rm ~if~}& \vec{m}_i^I \times \vec{m}_i^F  
+  , \nonumber
   \end{equation}
 \end{varwidth}
 \end{document}

doc/src/compute_spin.txt

@@ -24,17 +24,15 @@ compute out_mag all spin :pre
 Define a computation that calculates magnetic quantities for a system
 of atoms having spins.
 
-This compute calculates 6 magnetic quantities.
-
-The three first quantities are the x,y and z coordinates of the total
-magnetization.
-
-The fourth quantity is the norm of the total magnetization.
-
-The fifth quantity is the magnetic energy.
+This compute calculates the following 6 magnetic quantities:
 
+the three first quantities are the x,y and z coordinates of the total
+magnetization, :ulb,l
+the fourth quantity is the norm of the total magnetization, :l
+The fifth quantity is the magnetic energy (in eV), :l
 The sixth one is referred to as the spin temperature, according
-to the work of "(Nurdin)"_#Nurdin1.
+to the work of "(Nurdin)"_#Nurdin1. :l
+:ule
 
 The simplest way to output the results of the compute spin calculation
 is to define some of the quantities as variables, and to use the thermo and

doc/src/pair_spin_exchange.txt

@@ -30,14 +30,15 @@ pairs of magnetic spins:
 :c,image(Eqs/pair_spin_exchange_interaction.jpg)
 
 where si and sj are two neighboring magnetic spins of two particles,
-rij = ri - rj is the inter-atomic distance between the two particles,
+rij = |ri - rj| is the inter-atomic distance between the two particles,
 and J(rij) is a function defining the intensity and the sign of the exchange
 interaction for different neighboring shells. This function is defined as:
 
 :c,image(Eqs/pair_spin_exchange_function.jpg)
 
 where a, b and d are the three constant coefficients defined in the associated
-"pair_coeff" command (see below for more explanations).
+"pair_coeff" command, and Rc is the radius cutoff associated to
+the pair interaction (see below for more explanations).
 
 The coefficients a, b, and d need to be fitted so that the function above matches with
 the value of the exchange interaction for the N neighbor shells taken into account.

src/SPIN/compute_spin.cpp

@@ -129,7 +129,8 @@ void ComputeSpin::compute_vector()
   magtot[2] *= scale;
   magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2]));
   spintemperature = hbar*tempnumtot;
-  spintemperature /= (kb*tempdenomtot);
+  // spintemperature /= (kb*tempdenomtot);
+  spintemperature /= (2.0*kb*tempdenomtot);
 
   vector[0] = magtot[0];
   vector[1] = magtot[1];