KERNEL TRUNCATION/LTRUNCATE: Difference between revisions

Revision as of 09:12, 15 October 2024

KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL = .True. | .False.
Default: KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL = .False.

Description: KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions

Setting KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL to .True. switches on coulomb kernel truncation methods. These methods removes interactions with periodic replicas in non-periodic directions, i.e. along the surface normal for 2D materials and along all directions for 0D systems such as atoms and molecules.

Mind: This tag acts as a "super-tag", i.e. unless this tag is switched on further options in KERNEL_TRUNCATION will be ignored.

Default options

The following default settings are assumed when setting KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL to .True.,

  KERNEL_TRUNCATION {
        LTRUNCATE_COULOMB_KERNEL = T
        IDIMENIONALITY_CUTOFF    = 0
        LCOARSEN_BEFORE_PAD      = T
  }

@@ Line 6: / Line 6: @@
 Setting {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} to .True. switches on coulomb kernel truncation methods. These methods removes interactions with periodic replicas in non-periodic directions, i.e. along the surface normal for 2D materials and along all directions for 0D systems such as atoms and molecules.
 {{NB|mind|This tag acts as a "super-tag", i.e. unless this tag is switched on further options in KERNEL_TRUNCATION will be ignored.}}
+== Default options ==
+The following default settings are assumed when setting {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} to .True.,
+   KERNEL_TRUNCATION {
+         LTRUNCATE_COULOMB_KERNEL = T
+         IDIMENIONALITY_CUTOFF    = 0
+         LCOARSEN_BEFORE_PAD      = T
+   }