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 XZ
Description: Atom force directions to be checked [atom_number coordinates] [Edit on GitHub]
CHECK_DIPOLE_DIRS
Type: string
Default: XYZ
Usage: CHECK_DIPOLE_DIRS XZ
Description: Dipole coordinates to be checked [Edit on GitHub]
DE
Type: real
Default: 1.00000000E-004
Usage: DE {REAL}
Description: Increment for the calculation of the numerical electric field derivatives [Edit on GitHub]
DEBUG_DIPOLE
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_DIPOLE {LOGICAL}
Description: Activates the debugging of the dipole moment [Edit on GitHub]
DEBUG_FORCES
Type: logical
Default: T
Lone keyword: T
Usage: DEBUG_FORCES {LOGICAL}
Description: Activates the debugging of the atomic forces [Edit on GitHub]
DEBUG_POLARIZABILITY
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_POLARIZABILITY {LOGICAL}
Description: Activates the debugging of the polarizability [Edit on GitHub]
DEBUG_STRESS_TENSOR
Type: logical
Default: T
Lone keyword: T
Usage: DEBUG_STRESS_TENSOR {LOGICAL}
Description: Activates the debugging of the stress tensor [Edit on GitHub]
DX
Type: real
Default: 1.00000000E-003
Usage: DX {REAL}
Description: Increment for the calculation of the numerical derivatives [Edit on GitHub]
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 [Edit on GitHub]
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]. [Edit on GitHub]
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 [Edit on GitHub]