MINIMA_HOPPING

References: Goedecker2004

Section controlling the Minima Hopping method. [Edit on GitHub]

Keywords

ALPHA_1
ALPHA_2
BETA_1
BETA_2
BETA_3
E_ACCEPT_INIT
SHARE_HISTORY
TEMPERATURE_INIT

Keyword descriptions

ALPHA_1: real = 9.80000000E-001 : Factor used to decrease acceptance energy, when minima was accepted, should be smaller than 1. [Edit on GitHub]

ALPHA_2: real = 1.02040816E+000 : Factor used to increase acceptance energy, when minima was rejected, should be larger than 1. [Edit on GitHub]

BETA_1: real = 1.10000000E+000 : Factor used to increase temperature when escape failed, should be larger than 1. [Edit on GitHub]

BETA_2: real = 1.10000000E+000 : Factor used to increase temperature when escape found known minima, should be larger than 1. [Edit on GitHub]

BETA_3: real = 9.09090909E-001 : Factor used to decrease temperature when escape succeeded, should be smaller than 1. [Edit on GitHub]

E_ACCEPT_INIT: real = 5.00000000E-003 [hartree]: Initial value of acceptance energy [Edit on GitHub]

SHARE_HISTORY: logical = F 

Lone keyword: T

If set all worker will use a single share history of visited minima. [Edit on GitHub]

TEMPERATURE_INIT: real = 1.00000000E+002 : Initially temperature in Kelvin [Edit on GitHub]