# DEBUG

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

Subsections

- PROGRAM_RUN_INFO

## Keywords

- CHECK_ATOM_FORCE

- CHECK_DIPOLE_DIRS

- DE

- DEBUG_DIPOLE

- DEBUG_FORCES

- DEBUG_POLARIZABILITY

- DEBUG_STRESS_TENSOR

- DX

- EPS_NO_ERROR_CHECK

- MAX_RELATIVE_ERROR

- STOP_ON_MISMATCH

## Keyword descriptions

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]