PRINT

Section of possible print options in the RI-HFX code. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

KP_RI_MEMORY_ESTIMATE: logical = F

Aliases: MEMORY_ESTIMATE

Lone keyword: T

Calculate and print a rough upper bound estimate of the memory required to run a RI-HFXk ENERGY calculation. Note that a fair amount of computing must take place before this estimate can be produced. If the calculation runs out of memory beforehand, use more resources, or change the value of memory related keywords (e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). The estimate is more accurate when restarting from a (GGA) wavefunction. Calculations involving forces will require more memory than this estimate. [Edit on GitHub]

KP_RI_PROGRESS_BAR: logical = F

Aliases: PROGRESS_BAR ,PROGRESS ,KP_PROGRESS ,KP_PROGRESS_BAR

Lone keyword: T

Whether a progress bar for individual SCF steps should be printed. In RI-HFXk, an expensive triple loop runs over periodic images and atomic pairs. This printing option tracks the progress of this loop in real time. Note that some work also takes place before the loop starts, and the time spent doing it depends on the value of KP_STACK_SIZE (larger = faster, but more memory used). [Edit on GitHub]