VRijkl - Revision history

Huebsch: "This" → "The" in opening sentence

2026-03-20T10:50:45Z

"This" → "The" in opening sentence

← Older revision		Revision as of 10:50, 20 March 2026
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	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	~~This~~ {{FILE\|VRijkl}} file is written for {{TAG\|ALGO\|2e4wa}} and stores all bare off-center Coulomb integrals commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]):		The {{FILE\|VRijkl}} file is written for {{TAG\|ALGO\|2e4wa}} and stores all bare off-center Coulomb integrals commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]):
	::<math>		::<math>
	V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'

Huebsch: Files: / Tags: grouping; self-reference {{FILE|VRijkl}}; align NB tip and LOCALIZED_BASIS phrasing with URijkl

2026-03-20T10:44:16Z

Files: / Tags: grouping; self-reference {{FILE|VRijkl}}; align NB tip and LOCALIZED_BASIS phrasing with URijkl

← Older revision		Revision as of 10:44, 20 March 2026
Line 1:		Line 1:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	This file is written for {{TAG\|ALGO\|2e4wa}} and stores all bare off-center Coulomb integrals commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]):		This {{FILE\|VRijkl}} file is written for {{TAG\|ALGO\|2e4wa}} and stores all bare off-center Coulomb integrals commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]):
	::<math>		::<math>
	V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'
Line 16:		Line 16:
	2 1 1 1 0.0617934919 -0.0000371600		2 1 1 1 0.0617934919 -0.0000371600
	...		...
	A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be ~~selected with~~ {{TAG\|LOCALIZED_BASIS}}.		A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be specified using {{TAG\|LOCALIZED_BASIS}} tag.

	Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.		Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
	{{NB\|tip\|~~Use~~ {{TAG\|LDOWNSAMPLE}} ~~to reduce k-point grid density for faster calculations~~.}}		{{NB\|tip\|To improve performance, use a coarser sub-grid of the original '''k'''-point grid by enabling {{TAG\|LDOWNSAMPLE\|T}}.}}

	== Related tags and articles ==		== Related tags and articles ==
	[[Constrained–random-phase–approximation formalism]],		[[Constrained–random-phase–approximation formalism]]
	{{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|URijkl}},
	{{TAG\|LTWO_CENTER}}, {{TAG\|LOCALIZED_BASIS}}, {{TAG\|ALGO}}		Files: {{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|URijkl}}

			Tags: {{TAG\|LTWO_CENTER}}, {{TAG\|LOCALIZED_BASIS}}, {{TAG\|ALGO}}

	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Huebsch: Fix Related files → Related tags and articles; add theory page cross-link; describe format columns; fix duplicate VIJKL → UIJKL; remove trailing ----

2026-03-20T10:19:24Z

Fix Related files → Related tags and articles; add theory page cross-link; describe format columns; fix duplicate VIJKL → UIJKL; remove trailing ----

← Older revision		Revision as of 10:19, 20 March 2026
Line 1:		Line 1:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	This file is written for {{TAG\|ALGO}}~~=2e4wa~~ and stores all off-~~centre~~ Coulomb integrals		This file is written for {{TAG\|ALGO\|2e4wa}} and stores all bare off-center Coulomb integrals commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]):
	commensurate with the selected k-point grid
	::<math>		::<math>
	V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'
	\frac{ w_{i}^{\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})}{\|{\bf r}-{\bf r}'\|}		\frac{ w_{i}^{\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})}{\|{\bf r}-{\bf r}'\|}
	</math>		</math>
	The format is as follows:		The file contains one block per lattice vector '''R'''. Each block header gives the lattice vector index and its fractional coordinates. The columns I, J, K, L are the Wannier function indices; RE and IM are the real and imaginary parts. The format is as follows:
	# V_ijkl = [ij,R\|kl,0]		# V_ijkl = [ij,R\|kl,0]
	# I J K L RE(V_IJKL) IM(V_IJKL)		# I J K L RE(V_IJKL) IM(V_IJKL)
	# R: 1 0.000000 0.000000 0.000000		# R: 1 0.000000 0.000000 0.000000
	1 1 1 1 14.4576272582 0.0000000000		1 1 1 1 14.4576272582 0.0000000000
	2 1 1 1 0.0000010313 0.0000031049		2 1 1 1 0.0000010313 0.0000031049
	...		...
	# R: 2 0.000000 0.000000 1.000000		# R: 2 0.000000 0.000000 1.000000
	1 1 1 1 4.6546536926 0.0000000000		1 1 1 1 4.6546536926 0.0000000000
	2 1 1 1 0.0617934919 -0.0000371600		2 1 1 1 0.0617934919 -0.0000371600
	...		...
	A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG\|LOCALIZED_BASIS}}.		A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG\|LOCALIZED_BASIS}}.

			Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
			{{NB\|tip\|Use {{TAG\|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}}

			== Related tags and articles ==
			[[Constrained–random-phase–approximation formalism]],
			{{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|URijkl}},
			{{TAG\|LTWO_CENTER}}, {{TAG\|LOCALIZED_BASIS}}, {{TAG\|ALGO}}

	~~Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.~~
	~~{{NB\|tip\|Use {{TAG\|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}}~~
	~~== Related files ==~~
	~~{{FILE\|VIJKL}},{{FILE\|VIJKL}},{{FILE\|URijkl}}~~
	~~----~~
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 14:06, 17 March 2026

2026-03-17T14:06:58Z

← Older revision		Revision as of 14:06, 17 March 2026
Line 17:		Line 17:
	2 1 1 1 0.0617934919 -0.0000371600		2 1 1 1 0.0617934919 -0.0000371600
	...		...
	A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG\|~~DMFT_BASIS~~}}.		A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG\|LOCALIZED_BASIS}}.

	Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.		Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.

Csheldon at 09:01, 29 January 2026

2026-01-29T09:01:20Z

← Older revision		Revision as of 09:01, 29 January 2026
Line 1:		Line 1:
	{{NB\|~~mind\|Available as of VASP~~.6.~~5.2.~~}}		{{Available\|6.6.0}}
	This file is written for {{TAG\|ALGO}}=2e4wa and stores all off-centre Coulomb integrals		This file is written for {{TAG\|ALGO}}=2e4wa and stores all off-centre Coulomb integrals
	commensurate with the selected k-point grid		commensurate with the selected k-point grid

Kaltakm at 09:24, 28 March 2025

2025-03-28T09:24:50Z

← Older revision		Revision as of 09:24, 28 March 2025
Line 21:		Line 21:
	Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.		Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
	{{NB\|tip\|Use {{TAG\|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}}		{{NB\|tip\|Use {{TAG\|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}}
			== Related files ==
			{{FILE\|VIJKL}},{{FILE\|VIJKL}},{{FILE\|URijkl}}
	----		----
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 09:19, 28 March 2025

2025-03-28T09:19:57Z

← Older revision		Revision as of 09:19, 28 March 2025
Line 20:		Line 20:

	Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.		Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
	{{NB\|tip\|Use ~~a coarser sub-grid of the original k-point grid with~~ {{TAG\|LDOWNSAMPLE}} for ~~speed up~~.}}		{{NB\|tip\|Use {{TAG\|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}}
	----		----
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 09:17, 28 March 2025

2025-03-28T09:17:43Z

← Older revision		Revision as of 09:17, 28 March 2025
Line 1:		Line 1:
			{{NB\|mind\|Available as of VASP.6.5.2.}}
	This file is written for {{TAG\|ALGO}}=2e4wa and stores all off-centre Coulomb integrals		This file is written for {{TAG\|ALGO}}=2e4wa and stores all off-centre Coulomb integrals
	commensurate with the selected k-point grid		commensurate with the selected k-point grid
Line 20:		Line 21:
	Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.		Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
	{{NB\|tip\|Use a coarser sub-grid of the original k-point grid with {{TAG\|LDOWNSAMPLE}} for speed up.}}		{{NB\|tip\|Use a coarser sub-grid of the original k-point grid with {{TAG\|LDOWNSAMPLE}} for speed up.}}
	~~{{NB\|mind\|Available as of VASP.6.5.2.}}~~
	----		----
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 08:00, 28 March 2025

2025-03-28T08:00:37Z

← Older revision		Revision as of 08:00, 28 March 2025
Line 1:		Line 1:
	This file stores ~~the~~ off-centre Coulomb integrals		This file is written for {{TAG\|ALGO}}=2e4wa and stores all off-centre Coulomb integrals
			commensurate with the selected k-point grid
	::<math>		::<math>
	V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'
	\frac{ w_{i}^{\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R})}{\|{\bf r}-{\bf r}'\|}		\frac{ w_{i}^{\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})}{\|{\bf r}-{\bf r}'\|}
	</math>		</math>
	The format is as follows:		The format is as follows:
	# V_ijkl = [ij,R\|kl,0]		# V_ijkl = [ij,R\|kl,0]
Line 15:		Line 16:
	2 1 1 1 0.0617934919 -0.0000371600		2 1 1 1 0.0617934919 -0.0000371600
	...		...
			A proper {{FILE\|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG\|DMFT_BASIS}}.

			Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
			{{NB\|tip\|Use a coarser sub-grid of the original k-point grid with {{TAG\|LDOWNSAMPLE}} for speed up.}}
	{{NB\|mind\|Available as of VASP.6.5.2.}}		{{NB\|mind\|Available as of VASP.6.5.2.}}
	----		----
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 16:08, 27 March 2025

2025-03-27T16:08:53Z

← Older revision		Revision as of 16:08, 27 March 2025
Line 17:		Line 17:
	{{NB\|mind\|Available as of VASP.6.5.2.}}		{{NB\|mind\|Available as of VASP.6.5.2.}}
	----		----
	[[Category:Files~~]][[Category:Input files~~]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]