Commit4 JT 032519

- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly

doc/src/lammps.book

@@ -175,6 +175,7 @@ mass.html
 message.html
 min_modify.html
 min_style.html
+min_spin.html
 minimize.html
 molecule.html
 neb.html

doc/src/min_modify.txt

@@ -13,14 +13,14 @@ min_modify command :h3
 min_modify keyword values ... :pre
 
 one or more keyword/value pairs may be listed :ulb,l
-keyword = {dmax} or {line} or {alpha_damp} or {discret_factor}
+keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}
   {dmax} value = max
     max = maximum distance for line search to move (distance units)
   {line} value = {backtrack} or {quadratic} or {forcezero}
     backtrack,quadratic,forcezero = style of linesearch to use 
   {alpha_damp} value = damping
     damping = fictitious Gilbert damping for spin minimization (adim)
-  {discret_factor} value = factor
+  {discrete_factor} value = factor
     factor = discretization factor for adaptive spin timestep (adim) :pre
 :ule
 
@@ -69,16 +69,16 @@ difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
 could move in the gradient direction to reduce forces further.
 
-Keywords {alpha_damp} and {discret_factor} only make sense when
+Keywords {alpha_damp} and {discrete_factor} only make sense when
 a "min_spin"_min_spin.html command is declared. 
 Keyword {alpha_damp} defines an analog of a magnetic Gilbert
 damping. It defines a relaxation rate toward an equilibrium for
 a given magnetic system. 
-Keyword {discret_factor} defines a discretization factor for the
+Keyword {discrete_factor} defines a discretization factor for the
 adaptive timestep used in the {spin} minimization. 
 See "min_spin"_min_spin.html for more information about those
 quantities. 
-Default values are alpha_damp = 1.0 and discret_factor = 10.0.
+Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.
 
 [Restrictions:] none
 

doc/src/min_spin.txt

@@ -3,7 +3,6 @@
 :link(lws,http://lammps.sandia.gov)
 :link(ld,Manual.html)
 :link(lc,Commands_all.html)
-
 :line
 
 min_style spin command :h3
@@ -14,8 +13,7 @@ min_style spin :pre
 
 [Examples:]
 
-min_style 	spin
-min_modify      alpha_damp 1.0 discret_factor 10.0 :pre
+min_style 	spin :pre 
 
 [Description:]
 
@@ -33,19 +31,19 @@ Lambda can be defined by setting the {alpha_damp} keyword with the
 "min_modify"_min_modify.html command. 
 
 The minimization procedure solves this equation using an
-adaptive timestep. The value of this timestep is conditionned 
+adaptive timestep. The value of this timestep is defined 
 by the largest precession frequency that has to be solved in the 
 system:
 
 :c,image(Eqs/min_spin_timestep.jpg)
 
-with |omega|_{max} the norm of the largest precession frequency
+with {|omega|_{max}} the norm of the largest precession frequency
 in the system (across all processes, and across all replicas if a
 spin/neb calculation is performed). 
 
-Kappa defines a discretization factor {discret_factor} for the 
+Kappa defines a discretization factor {discrete_factor} for the 
 definition of this timestep. 
-{discret_factor} can be defined with the "min_modify"_min_modify.html
+{discrete_factor} can be defined with the "min_modify"_min_modify.html
 command.
 
 NOTE: The {spin} style replaces the force tolerance by a torque
@@ -54,7 +52,7 @@ tolerance. See "minimize"_minimize.html for more explanation.
 [Restrictions:] 
 
 This minimization procedure is only applied to spin degrees of
-fredom for a frozen lattice configuration.
+freedom for a frozen lattice configuration.
 
 [Related commands:]
 
@@ -63,5 +61,5 @@ fredom for a frozen lattice configuration.
 
 [Default:]
 
-The option defaults are alpha_damp = 1.0 and discret_factor =
+The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =
 10.0.

examples/SPIN/spinmin/in.spinmin.bfo

@@ -51,5 +51,5 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin
-min_modify 	alpha_damp 1.0 discret_factor 10.0
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
 minimize        1.0e-10 0.0 1000 100

examples/SPIN/spinmin/in.spinmin.iron

@@ -51,5 +51,5 @@ compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin
-min_modify 	alpha_damp 1.0 discret_factor 10.0
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
 minimize        1.0e-10 1.0e-10 100000 1000

src/SPIN/min_spin.cpp

@@ -51,7 +51,7 @@ MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {}
 void MinSpin::init()
 {
   alpha_damp = 1.0;
-  discret_factor = 10.0;
+  discrete_factor = 10.0;
 
   Min::init();
 
@@ -84,9 +84,9 @@ int MinSpin::modify_param(int narg, char **arg)
     alpha_damp = force->numeric(FLERR,arg[1]);
     return 2;
   }
-  if (strcmp(arg[0],"discret_factor") == 0) {
+  if (strcmp(arg[0],"discrete_factor") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    discret_factor = force->numeric(FLERR,arg[1]);
+    discrete_factor = force->numeric(FLERR,arg[1]);
     return 2;
   }
   return 0;
@@ -229,9 +229,9 @@ double MinSpin::evaluate_dt()
     error->all(FLERR,"Incorrect fmaxsqall calculation");
 
   // define max timestep by dividing by the 
-  // inverse of max frequency by discret_factor
+  // inverse of max frequency by discrete_factor
 
-  dtmax = MY_2PI/(discret_factor*sqrt(fmaxsqall));
+  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
 
   return dtmax;
 }

src/SPIN/min_spin.h

@@ -45,7 +45,7 @@ class MinSpin : public Min {
   double dts;
 
   double alpha_damp;            // damping for spin minimization
-  double discret_factor;        // factor for spin timestep evaluation
+  double discrete_factor;       // factor for spin timestep evaluation
 
   double *spvec;               // variables for atomic dof, as 1d vector
   double *fmvec;               // variables for atomic dof, as 1d vector