From cedcc6fc50902451bd00ee61b2b4069fee7937f4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 15 Nov 2019 09:27:02 -0700 Subject: [PATCH] Commit JT 111519 - modified documentation spin (compute and exchange) - modified compute spin for Ts --- .../Eqs/pair_spin_exchange_interaction.jpg | Bin 5940 -> 5554 bytes .../Eqs/pair_spin_exchange_interaction.tex | 8 ++++++-- doc/src/compute_spin.txt | 16 +++++++--------- doc/src/pair_spin_exchange.txt | 5 +++-- src/SPIN/compute_spin.cpp | 3 ++- 5 files changed, 18 insertions(+), 14 deletions(-) diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.jpg b/doc/src/Eqs/pair_spin_exchange_interaction.jpg index c70d8a6554003e37472d648c1944a13ee9d3f859..269be6c155cb006c07035f8b8f4f357ccb2eaf10 100644 GIT binary patch literal 5554 zcmb6-cRZY1)6W)G&n~OC)l1YwyXxvCSUsX7SOkfl2zez4q9h1n2@)l`D2pJ`S1(aR zNJ#V&lBm&nSMHbl-TVIWe!p*?`905>IWu$4@0>X^bDq=j(`f*%r=_a}fIuLii}(Pi zp8$0L0tTNU5uijQAtNDyLP;oKFj6uq3Mwi}3Q9_98d^9t4T6S}63zfe&>`vR>8Z{! 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\end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 0824a70dd0..dddbc856c4 100644 --- a/doc/src/compute_spin.txt +++ b/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 diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 76a6d508d2..7bc6b5fef7 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/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. diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 6f1e72ef7e..7d7fb56e1c 100644 --- a/src/SPIN/compute_spin.cpp +++ b/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];