Commit: ef0d35451677a84039c1ce41619f6666b3329994 - MolDS (git)

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• Revisión: ef0d35451677a84039c1ce41619f6666b3329994 (tree)
• Tiempo: 2012-11-27 00:48:10
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Describe optimization options. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1135 1136aad2-a195-0410-b898-f5ea1d11b9d8

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• modified: doc/README.txt

Diferencia incremental

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -402,7 +402,7 @@ HOW TO WRITE INPUT:
   
       -options
        "method", "total_steps", "electronic_state", "max_gradient", "rms_gradient", 
-       and "dt" are prepared as options.
+        "dt", "initial_trust_radius" and "max_norm_step" are prepared as options.
 
        "method" should be set as "conjugate_gradient", "steepest_descent", or "bfgs". 
        The default of the "method" is conjugate gradient.
@@ -428,6 +428,14 @@ HOW TO WRITE INPUT:
       The default value of the "dt" is 50[fs].
       This parameter have no effect if method is "bfgs".
 
+      "initial_trust_radius" is an initial value for trust radius used by BFGS method.
+      The default value of the "initial_trust_radius" is 0.3.
+      This parameter have no effect if method is "steepest_descent" or "conjugate_gradient".
+
+      "max_norm_step" is the maximum value for trust radius used by BFGS method.
+      The default value of the "max_norm_step" is 0.3.
+      This parameter have no effect if method is "steepest_descent" or "conjugate_gradient".
+
       E.g.
          OPTIMIZE
             method steepest_descent