KERNEL TRUNCATION/LCOARSEN: Difference between revisions
(Created page with "{{TAGDEF|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD| .True. {{!}} .False.|.True.}} Description: {{TAG|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD}} speeds up computation of the local potential in the kernel truncation method by coarsening the charge density before padding it. ---- Kernel truncation methods require a fixed amount of vacuum in the cell.") |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
Kernel truncation methods | Kernel truncation methods pad the computational cell with vacuum. | ||
This padded cell can be computationally expensive to compute due to FFTs being performed on a larger grid. | |||
The {{TAG|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD}} method selectively replaces the long range potential with the truncated potential instead of computing the entire potential on a padded grid. | |||
This selective replacement of the potential bypasses the need for padding, speeding up the computation of the kernel truncation methods. | |||
Revision as of 20:11, 15 October 2024
KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD = .True. | .False.
Default: KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD = .True.
Description: KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD speeds up computation of the local potential in the kernel truncation method by coarsening the charge density before padding it.
Kernel truncation methods pad the computational cell with vacuum. This padded cell can be computationally expensive to compute due to FFTs being performed on a larger grid. The KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD method selectively replaces the long range potential with the truncated potential instead of computing the entire potential on a padded grid. This selective replacement of the potential bypasses the need for padding, speeding up the computation of the kernel truncation methods.