URijkl - Revision history

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

2026-03-20T10:50:44Z

"This" → "The" in opening sentence

← Older revision		Revision as of 10:50, 20 March 2026
Line 1:		Line 1:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	~~This~~ {{FILE\|URijkl}} file stores the effectively screened off-center Coulomb integrals		The {{FILE\|URijkl}} file stores the effectively screened off-center Coulomb integrals
	::<math>		::<math>
	U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'

Huebsch: Files: / Tags: grouping in Related tags and articles

2026-03-20T10:44:15Z

Files: / Tags: grouping in Related tags and articles

← Older revision		Revision as of 10:44, 20 March 2026
Line 29:		Line 29:
	[[Constrained–random-phase–approximation formalism]]		[[Constrained–random-phase–approximation formalism]]

	~~Related files~~: {{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|VRijkl}}		Files: {{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|VRijkl}}

	{{TAG\|LTWO_CENTER}}, {{TAG\|LOCALIZED_BASIS}}, {{TAG\|ALGO}}		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 at 10:31, 20 March 2026

2026-03-20T10:31:15Z

← Older revision		Revision as of 10:31, 20 March 2026
Line 1:		Line 1:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	This file stores the effectively screened off-center Coulomb integrals		This {{FILE\|URijkl}} file stores the effectively screened off-center Coulomb integrals
	::<math>		::<math>
	U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'
Line 6:		Line 6:
	w_{k}^{*\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})		w_{k}^{*\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})
	</math>		</math>
	evaluated at zero frequency (<math>\omega=0</math>) for all lattice vectors '''R''' commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]). The file contains one block per lattice vector. 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:		evaluated at zero frequency (<math>\omega=0</math>) for all lattice vectors '''R''' commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]). The {{FILE\|URijkl}} file contains one block per lattice vector. 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:
	# U_ijkl = [ij,R\|kl,0]		# U_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)
Line 21:		Line 21:
	* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.		* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.

	The basis set for these calculations can be specified using {{TAG\|LOCALIZED_BASIS}}.		The basis set for these calculations can be specified using {{TAG\|LOCALIZED_BASIS}} tag.

	Evaluating Coulomb integrals can be computationally intensive, especially when dealing with a large number of basis functions.		Evaluating Coulomb integrals can be computationally intensive, especially when dealing with a large number of basis functions.
	{{NB\|tip\|To improve performance, ~~you can~~ use a coarser sub-grid of the original k-point grid by enabling {{TAG\|LDOWNSAMPLE}}.}}		{{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\|VRijkl}},
			Related files: {{FILE\|VIJKL}}, {{FILE\|UIJKL}}, {{FILE\|VRijkl}}

	{{TAG\|LTWO_CENTER}}, {{TAG\|LOCALIZED_BASIS}}, {{TAG\|ALGO}}		{{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 off-centre → off-center; remove trailing ----

2026-03-20T10:19:26Z

Fix Related files → Related tags and articles; add theory page cross-link; describe format columns; fix off-centre → off-center; 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 stores the effectively screened off-~~centre~~ Coulomb integrals		This file stores the effectively screened off-center Coulomb integrals
	::<math>		::<math>
	U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'		U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}'
Line 6:		Line 6:
	w_{k}^{*\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})		w_{k}^{*\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})
	</math>		</math>
	The format is as follows:		evaluated at zero frequency (<math>\omega=0</math>) for all lattice vectors '''R''' commensurate with the selected k-point grid (see [[Constrained–random-phase–approximation formalism#Off-center interactions\|off-center interactions]]). The file contains one block per lattice vector. 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:
	# U_ijkl = [ij,R\|kl,0]		# U_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 4.3457689208 0.0000000000		1 1 1 1 4.3457689208 0.0000000000
	2 1 1 1 0.0000021313 0.0000001349		2 1 1 1 0.0000021313 0.0000001349
	...		...
	# R: 2 0.000000 0.000000 1.000000		# R: 2 0.000000 0.000000 1.000000
	1 1 1 1 1.2535567886 0.0000000000		1 1 1 1 1.2535567886 0.0000000000
	2 1 1 1 0.0324545667 -0.0000455665		2 1 1 1 0.0324545667 -0.0000455665
	...		...
	The Coulomb integrals are computed and written as a post-processing step using {{TAG\|ALGO}}~~=2e4wa~~.		The Coulomb integrals are computed and written as a post-processing step using {{TAG\|ALGO\|2e4wa}}. The process differs for the two types of integrals:
	The process differs for two types of integrals:		* {{FILE\|VRijkl}} (bare off-center Coulomb integrals): Always written when requested.
	* {{FILE\|VRijkl}} (bare off-~~centre~~ Coulomb integrals): Always written when requested.
	* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.		* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.

	The basis set for these calculations can be specified using the {{TAG\|LOCALIZED_BASIS}} ~~tag.~~		The basis set for these calculations can be specified using {{TAG\|LOCALIZED_BASIS}}.

			Evaluating Coulomb integrals can be computationally intensive, especially when dealing with a large number of basis functions.
			{{NB\|tip\|To improve performance, you can use a coarser sub-grid of the original k-point grid by enabling {{TAG\|LDOWNSAMPLE}}.}}

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

	~~Evaluating Coulomb integrals can be computationally intensive,~~
	~~especially when dealing with a large number of basis functions.~~
	~~{{NB\|tip\|To improve performance, you can use a coarser sub-grid of the original k-point grid by enabling the {{TAG\|LDOWNSAMPLE}} tag.}}~~
	~~== Related files ==~~
	~~{{FILE\|VIJKL}},{{FILE\|UIJKL}},{{FILE\|VRijkl}}~~
	~~----~~
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 14:07, 17 March 2026

2026-03-17T14:07:08Z

← Older revision		Revision as of 14:07, 17 March 2026
Line 22:		Line 22:
	* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.		* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.

	The basis set for these calculations can be specified using the {{TAG\|~~DMFT_BASIS~~}} tag.		The basis set for these calculations can be specified using the {{TAG\|LOCALIZED_BASIS}} tag.

	Evaluating Coulomb integrals can be computationally intensive,		Evaluating Coulomb integrals can be computationally intensive,

Csheldon at 09:01, 29 January 2026

2026-01-29T09:01:15Z

← 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 stores the effectively screened off-centre Coulomb integrals		This file stores the effectively screened off-centre Coulomb integrals
	::<math>		::<math>

Kaltakm at 09:24, 28 March 2025

2025-03-28T09:24:26Z

← Older revision		Revision as of 09:24, 28 March 2025
Line 27:		Line 27:
	especially when dealing with a large number of basis functions.		especially when dealing with a large number of basis functions.
	{{NB\|tip\|To improve performance, you can use a coarser sub-grid of the original k-point grid by enabling the {{TAG\|LDOWNSAMPLE}} tag.}}		{{NB\|tip\|To improve performance, you can use a coarser sub-grid of the original k-point grid by enabling the {{TAG\|LDOWNSAMPLE}} tag.}}
			== Related files ==
			{{FILE\|VIJKL}},{{FILE\|UIJKL}},{{FILE\|VRijkl}}
	----		----
	[[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

2025-03-28T09:17:09Z

← 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 stores the effectively screened off-centre Coulomb integrals		This file stores the effectively screened off-centre Coulomb integrals
	::<math>		::<math>
Line 16:		Line 17:
	2 1 1 1 0.0324545667 -0.0000455665		2 1 1 1 0.0324545667 -0.0000455665
	...		...
	~~These~~ integrals are written as a post-processing step using {{TAG\|ALGO}}=2e4wa. ~~In contrast to~~ {{FILE\|VRijkl}}~~, the~~ bare off-centre Coulomb integrals, {{FILE\|URijkl}} ~~is only~~ written if all {{FILE\|WFULLxxxx.tmp}} files ~~commensurate with~~ the selected k-point grid are present in the working directory.		The Coulomb integrals are computed and written as a post-processing step using {{TAG\|ALGO}}=2e4wa.
	~~The basis set can be set with {{TAG\|DMFT_BASIS}}~~.		The process differs for two types of integrals:
			* {{FILE\|VRijkl}} (bare off-centre Coulomb integrals): Always written when requested.
			* {{FILE\|URijkl}}: Only written if all {{FILE\|WFULLxxxx.tmp}} files matching the selected k-point grid are present in the working directory.

	~~Evaluation of~~ Coulomb integrals can be computationally ~~demanding if the~~ number of basis functions ~~becomes large~~.		The basis set for these calculations can be specified using the {{TAG\|DMFT_BASIS}} tag.
	{{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~~.}}		Evaluating Coulomb integrals can be computationally intensive,
			especially when dealing with a large number of basis functions.
			{{NB\|tip\|To improve performance, you can use a coarser sub-grid of the original k-point grid by enabling the {{TAG\|LDOWNSAMPLE}} tag.}}
	----		----
	[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]		[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 08:05, 28 March 2025

2025-03-28T08:05:56Z

← Older revision		Revision as of 08:05, 28 March 2025
Line 17:		Line 17:
	...		...
	These integrals are written as a post-processing step using {{TAG\|ALGO}}=2e4wa. In contrast to {{FILE\|VRijkl}}, the bare off-centre Coulomb integrals, {{FILE\|URijkl}} is only written if all {{FILE\|WFULLxxxx.tmp}} files commensurate with the selected k-point grid are present in the working directory.		These integrals are written as a post-processing step using {{TAG\|ALGO}}=2e4wa. In contrast to {{FILE\|VRijkl}}, the bare off-centre Coulomb integrals, {{FILE\|URijkl}} is only written if all {{FILE\|WFULLxxxx.tmp}} files commensurate with the selected k-point grid are present in the working directory.
			The basis set can be set 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 07:52, 28 March 2025

2025-03-28T07:52:38Z

← Older revision		Revision as of 07:52, 28 March 2025
Line 16:		Line 16:
	2 1 1 1 0.0324545667 -0.0000455665		2 1 1 1 0.0324545667 -0.0000455665
	...		...
	~~This file~~ is only written if all {{~~TAG~~\|WFULLxxxx.tmp}} files are present in the working directory.		These integrals are written as a post-processing step using {{TAG\|ALGO}}=2e4wa. In contrast to {{FILE\|VRijkl}}, the bare off-centre Coulomb integrals, {{FILE\|URijkl}} is only written if all {{FILE\|WFULLxxxx.tmp}} files commensurate with the selected k-point grid are present in the working directory.
	{{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]]