DEBUG
Section to setup parameters for debug runs. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- CHECK_ATOM_FORCE
Type: string[2]
Repeatable: yes
Usage: CHECK_ATOM_FORCE 1 XZDescription: Atom force directions to be checked [atom_number coordinates]
- CHECK_DIPOLE_DIRS
Type: string
Default: XYZ
Usage: CHECK_DIPOLE_DIRS XZDescription: Dipole coordinates to be checked
- DE
Type: real
Default: 1.00000000E-004
Usage: DE {REAL}Description: Increment for the calculation of the numerical electric field derivatives
- DEBUG_DIPOLE
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_DIPOLE {LOGICAL}Description: Activates the debugging of the dipole moment
- DEBUG_FORCES
Type: logical
Default: T
Lone keyword: T
Usage: DEBUG_FORCES {LOGICAL}Description: Activates the debugging of the atomic forces
- DEBUG_POLARIZABILITY
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_POLARIZABILITY {LOGICAL}Description: Activates the debugging of the polarizability
- DEBUG_STRESS_TENSOR
Type: logical
Default: T
Lone keyword: T
Usage: DEBUG_STRESS_TENSOR {LOGICAL}Description: Activates the debugging of the stress tensor
- DX
Type: real
Default: 1.00000000E-003
Usage: DX {REAL}Description: Increment for the calculation of the numerical derivatives
- EPS_NO_ERROR_CHECK
Type: real
Default: 1.00000000E-005
Usage: EPS_NO_ERROR_CHECK {REAL}Description: The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value
- MAX_RELATIVE_ERROR
Type: real
Default: 2.00000000E-001
Usage: MAX_RELATIVE_ERROR {REAL}Description: The maximum relative error that will be flagged [in percent].
- STOP_ON_MISMATCH
Type: logical
Default: T
Lone keyword: T
Usage: STOP_ON_MISMATCH {LOGICAL}Description: Stop the debug run when a mismatch between the numerical and the analytical value is detected