$program_restrictions

These are general restrictions to the program.

$program_restrictions                         required
 min_dimension_domain               integer   required
 max_dimension_domain               integer   required

 minimum-grid-factor                double    required
 maximum-grid-factor                double    required

 delta-to-treat-grid-factor-as-one  double    required

 minimum-grid-width                 double    required
 maximum-grid-width                 double    required

 maximum-number-of-grid-points      integer   required

 lowest-temperature-allowed         double    required
$end_program_restrictions                     required

Settings for domain dimensions.

min_dimension_domain
type:

integer

presence:

required

value:

1

The minimum is 1, i.e. for one-dimensional simulations. A value of 0 makes sense for bulk simulations. However, this is not supported yet.

max_dimension_domain
type:

integer

presence:

required

value:

3

The maximum is 3, i.e. for three-dimensional simulations.

Settings for grid spacing.

minimum-grid-factor
type:

double

presence:

required

value:

0.1

Be careful, geometric series grow up very rapidly.

maximum-grid-factor
type:

double

presence:

required

value:

10.0

Be careful, geometric series grow up very rapidly.

delta-to-treat-grid-factor-as-one
type:

double

presence:

required

value:

1.0e-3

To avoid numerical inaccuracies, everything in the interval \(1.0 \pm \Delta\) is treated as \(1.0\).

minimum-grid-width
type:

double

presence:

required

value:

0.01

Only a guess, if exceeded a warning message is printed to standard output. Currently, this value is irrelevant and is ignored in the program, i.e. no warning message is printed.

maximum-grid-width
type:

double

presence:

required

value:

200.0

Only a guess, if exceeded a warning message is printed to standard output. Currently, this value is irrelevant and is ignored in the program, i.e. no warning message is printed.

maximum-number-of-grid-points
type:

integer

presence:

required

value:

1000000 = 100 * 100 * 100

Only a guess, if exceeded a warning message is printed to standard output.

lowest-temperature-allowed
type:

double

presence:

required

value:

0.0

Note

Convergence is more difficult to achieve if the temperature is set to a very small value or to even 0.0 [K].

Example

!-----------------------------------------------!
$program_restrictions                           !
 min_dimension_domain              = 1          !
 max_dimension_domain              = 3          !
 minimum-grid-factor               = 0.1        !
 maximum-grid-factor               = 10.0       !
 delta-to-treat-grid-factor-as-one = 1.0e-3     !
 minimum-grid-width                = 0.01       !
 maximum-grid-width                = 200.0      !
 maximum-number-of-grid-points     = 1000000    !
!lowest-temperature-allowed        = 0.1        ! [K]
 lowest-temperature-allowed        = 0.0        ! [K]
$end_program_restrictions                       !
!-----------------------------------------------!