Difference between revisions of "Optimize"
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Miguel Caro (talk | contribs) (Created page with "<code>optimize</code> selects the method for propagating the atomic positions. Currently, the accepted options are: # <code>"vv"</code> for Velocity Verlet molecular dy...") |
Miguel Caro (talk | contribs) m |
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<code>[[optimize]]</code> selects the method for propagating the atomic positions. Currently, the accepted options are: | <code>[[optimize]]</code> selects the method for propagating the atomic positions. Currently, the accepted options are: | ||
| − | # <code>"vv"</code> for Velocity Verlet [[molecular dynamics]] (this is the default if you don't choose anything) | + | # <code>"vv"</code> for [[Velocity Verlet]] [[molecular dynamics]] (this is the default if you don't choose anything) |
# <code>"gd"</code> for [[gradient descent]] [[energy minimization]] | # <code>"gd"</code> for [[gradient descent]] [[energy minimization]] | ||
| Line 16: | Line 16: | ||
| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"vv"</code> or <code>[[gradient descent|gd]]</code> | + | | <code>"[[velocity verlet|vv]]"</code> or <code>"[[gradient descent|gd]]"</code> |
| <code>"gd"</code> | | <code>"gd"</code> | ||
| <code>[[max_opt_step]]</code> | | <code>[[max_opt_step]]</code> | ||
Revision as of 15:27, 31 October 2021
optimize selects the method for propagating the atomic positions. Currently, the accepted options are:
"vv"for Velocity Verlet molecular dynamics (this is the default if you don't choose anything)"gd"for gradient descent energy minimization
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | "vv" or "gd"
|
"gd"
|
max_opt_step
|
Example
optimize = "gd" max_opt_step = 0.1 ! Angstrom
