$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 ! !-----------------------------------------------!