KERNEL TRUNCATION/IPAD: Difference between revisions
(Created page with "{{TAGDEF|KERNEL_TRUNCATION/IPAD| integer}} {{DEF|KERNEL_TRUNCATION/IPAD|3|if {{TAGO|KERNEL_TRUNCATION/IDIMENSIONALITY|0}}|2|if {{TAGO|KERNEL_TRUNCATION/IDIMENSIONALITY|2}}}} '''Description:''' {{TAG|KERNEL_TRUNCATION/IPAD}} controls the padding strategy used for the Coulomb kernel truncation in reciprocal space. Padding defines how much additional empty space is introduced around the charge density before applying truncation.{{cite|vijay:arxiv:2024}} This affects both...") |
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{{NB|mind|{{TAG|KERNEL_TRUNCATION/LTRUNCATE}} must be set to <code>.TRUE.</code> for {{TAG|KERNEL_TRUNCATION/IPAD}} to have any effect.}} | {{NB|mind|{{TAG|KERNEL_TRUNCATION/LTRUNCATE}} must be set to <code>.TRUE.</code> for {{TAG|KERNEL_TRUNCATION/IPAD}} to have any effect.}} | ||
== | == Example == | ||
<pre> | <pre> | ||
KERNEL_TRUNCATION { | KERNEL_TRUNCATION { | ||
Revision as of 07:48, 14 October 2025
KERNEL_TRUNCATION/IPAD = integer
| Default: KERNEL_TRUNCATION/IPAD | = 3 | if KERNEL_TRUNCATION/IDIMENSIONALITY = 0
|
| = 2 | if KERNEL_TRUNCATION/IDIMENSIONALITY = 2
|
Description: KERNEL_TRUNCATION/IPAD controls the padding strategy used for the Coulomb kernel truncation in reciprocal space. Padding defines how much additional empty space is introduced around the charge density before applying truncation. This affects both the accuracy of the truncated Coulomb potential and the computational cost.
Setting KERNEL_TRUNCATION/IPAD allows fine control over how much zero-padding is applied along each reciprocal-space direction. Padding ensures that the truncated Coulomb kernel does not artificially interact with its periodic replicas in non-periodic directions.
Typically, increasing KERNEL_TRUNCATION/IPAD improves accuracy at the expense of computational cost.
Mind: KERNEL_TRUNCATION/LTRUNCATE must be set to .TRUE. for KERNEL_TRUNCATION/IPAD to have any effect.
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Example
KERNEL_TRUNCATION {
LTRUNCATE = T
IDIMENSIONALITY = 2
IPAD = 1
}
This corresponds to truncation along the surface normal (z-direction) for a 2D material with one layer of padding.
Related tags and articles
KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/ISURFACE