FORCE_EVAL

Section can be repeated.

parameters needed to calculate energy and forces and describe the system you want to analyze. [Edit on GitHub]

Subsections

• BSSE
• DFT
• EIP
• EMBED
• EXTERNAL_POTENTIAL
• MIXED
• MM
• NNP
• PRINT
• PROPERTIES
• PW_DFT
• QMMM
• RESCALE_FORCES
• SUBSYS

Keywords

• METHOD

• STRESS_TENSOR

Keyword descriptions

METHOD: enum = QS

Usage: METHOD

Valid values:

• QS Alias for QUICKSTEP

• SIRIUS PW DFT using the SIRIUS library

• FIST Molecular Mechanics

• QMMM Hybrid quantum classical

• EIP Empirical Interatomic Potential

• QUICKSTEP Electronic structure methods (DFT, …)

• NNP Neural Network Potentials

• MIXED Use a combination of two of the above

• EMBED Perform an embedded calculation

• IPI Recieve forces from i–PI client

Which method should be used to compute forces [Edit on GitHub]

STRESS_TENSOR: enum = NONE

Usage: stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)

Valid values:

• NONE Do not compute stress tensor

• ANALYTICAL Compute the stress tensor analytically (if available).

• NUMERICAL Compute the stress tensor numerically.

• DIAGONAL_ANALYTICAL Compute the diagonal part only of the stress tensor analytically (if available).

• DIAGONAL_NUMERICAL Compute the diagonal part only of the stress tensor numerically

Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods. [Edit on GitHub]