MINIMA_HOPPING

References: Goedecker2004

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

Keywords

ALPHA_1

Type: real
Default: 9.80000000E-001

Description: Factor used to decrease acceptance energy, when minima was accepted, should be smaller than 1.

ALPHA_2

Type: real
Default: 1.02040816E+000

Description: Factor used to increase acceptance energy, when minima was rejected, should be larger than 1.

BETA_1

Type: real
Default: 1.10000000E+000

Description: Factor used to increase temperature when escape failed, should be larger than 1.

BETA_2

Type: real
Default: 1.10000000E+000

Description: Factor used to increase temperature when escape found known minima, should be larger than 1.

BETA_3

Type: real
Default: 9.09090909E-001

Description: Factor used to decrease temperature when escape succeeded, should be smaller than 1.

E_ACCEPT_INIT

Type: real
Default: 5.00000000E-003 [hartree]

Description: Initial value of acceptance energy

SHARE_HISTORY

Type: logical
Default: F
Lone keyword: T

Description: If set all worker will use a single share history of visited minima.

TEMPERATURE_INIT

Type: real
Default: 1.00000000E+002

Description: Initially temperature in Kelvin