DEBUG

Section to setup parameters for debug runs. [Edit on GitHub]

Subsections

Keywords

CHECK_ATOM_FORCE: string[2]

Keyword can be repeated.

Usage: CHECK_ATOM_FORCE 1 XZ

Atom force directions to be checked [atom_number coordinates] [Edit on GitHub]

CHECK_DIPOLE_DIRS: string = XYZ 

Usage: CHECK_DIPOLE_DIRS XZ

Dipole coordinates to be checked [Edit on GitHub]

DE: real = 1.00000000E-004 

Usage: DE {REAL}

Increment for the calculation of the numerical electric field derivatives [Edit on GitHub]

DEBUG_DIPOLE: logical = F 

Lone keyword: T

Usage: DEBUG_DIPOLE {LOGICAL}

Activates the debugging of the dipole moment [Edit on GitHub]

DEBUG_FORCES: logical = T 

Lone keyword: T

Usage: DEBUG_FORCES {LOGICAL}

Activates the debugging of the atomic forces [Edit on GitHub]

DEBUG_POLARIZABILITY: logical = F 

Lone keyword: T

Usage: DEBUG_POLARIZABILITY {LOGICAL}

Activates the debugging of the polarizability [Edit on GitHub]

DEBUG_STRESS_TENSOR: logical = T 

Lone keyword: T

Usage: DEBUG_STRESS_TENSOR {LOGICAL}

Activates the debugging of the stress tensor [Edit on GitHub]

DX: real = 1.00000000E-003 

Usage: DX {REAL}

Increment for the calculation of the numerical derivatives [Edit on GitHub]

EPS_NO_ERROR_CHECK: real = 1.00000000E-005 

Usage: EPS_NO_ERROR_CHECK {REAL}

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: real = 2.00000000E-001 

Usage: MAX_RELATIVE_ERROR {REAL}

The maximum relative error that will be flagged [in percent]. [Edit on GitHub]

STOP_ON_MISMATCH: logical = T 

Lone keyword: T

Usage: STOP_ON_MISMATCH {LOGICAL}

Stop the debug run when a mismatch between the numerical and the analytical value is detected [Edit on GitHub]