diff --git a/doc/min_modify.html b/doc/min_modify.html index d93a9ad93f..ced08b2c6a 100644 --- a/doc/min_modify.html +++ b/doc/min_modify.html @@ -20,8 +20,8 @@
keyword = dmax or line
   dmax value = max
     max = maximum distance for line search to move (distance units)
-  line value = backtrack or quadratic
-    backtrack,quadratic = style of linesearch to use 
+  line value = backtrack or quadraticor forcezero
+    backtrack,quadratic,forcezero = style of linesearch to use 
 
@@ -58,10 +58,13 @@ 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.

-

By contast, the quadratic line search algorithm is often able to -reduce forces closer to 0.0. It may also be more efficient than the -backtracking algorithm by requiring fewer energy/force evaluations. -However, it may not be as robust for some problems. +

By contrast, the quadratic line search algorithm tries to +reduce the forces to zero, while guaranteeing that the energy +changes is not positive (uphill). For some systems, it may also +be more efficient than the backtracking algorithm by +requiring fewer energy/force evaluations. The forcezero +line search algorithm is similar to quadratic. +It may be more efficient than quadratic on some systems.

Restrictions: none

diff --git a/doc/min_modify.txt b/doc/min_modify.txt index 6e4306a3ac..3cca32a854 100644 --- a/doc/min_modify.txt +++ b/doc/min_modify.txt @@ -16,8 +16,8 @@ one or more keyword/value pairs may be listed :ulb,l keyword = {dmax} or {line} {dmax} value = max max = maximum distance for line search to move (distance units) - {line} value = {backtrack} or {quadratic} - backtrack,quadratic = style of linesearch to use :pre + {line} value = {backtrack} or {quadratic}or {forcezero} + backtrack,quadratic,forcezero = style of linesearch to use :pre :ule [Examples:] @@ -53,10 +53,13 @@ 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. -By contast, the {quadratic} line search algorithm is often able to -reduce forces closer to 0.0. It may also be more efficient than the -backtracking algorithm by requiring fewer energy/force evaluations. -However, it may not be as robust for some problems. +By contrast, the {quadratic} line search algorithm tries to +reduce the forces to zero, while guaranteeing that the energy +changes is not positive (uphill). For some systems, it may also +be more efficient than the backtracking algorithm by +requiring fewer energy/force evaluations. The {forcezero} +line search algorithm is similar to {quadratic}. +It may be more efficient than {quadratic} on some systems. [Restrictions:] none