BIAS

References: Schran2020b

Section to bias the committee disagreement (sigma) by E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0. [Edit on GitHub]

Subsections

• PRINT

Keywords

• ALIGN_NNP_ENERGIES

• K_B

• SIGMA_0

Keyword descriptions

ALIGN_NNP_ENERGIES

Type: real[ ]
Usage: ALIGN_NNP_ENERGIES <REAL> <REAL> ... <REAL>

Description: Remove PES shifts within the committee by subtracting energy for each committee member. Provide one number per C-NNP member. [Edit on GitHub]

K_B

Type: real
Default: 1.00000000E-001 [hartree^-1]
Usage: K_B [hartree^-1] 0.1

Description: Harmonic spring constant of the bias potential [1/hartree]. [Edit on GitHub]

SIGMA_0

Type: real
Default: 1.00000000E-001 [hartree]
Usage: SIGMA_0 [hartree] 0.1

Description: Shift of the harmonic bias potential. [Edit on GitHub]