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.[1] 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