LTWO CENTER - Revision history

Huebsch: Match py4vasp code example style of WRT_POTENTIAL: pv alias, explanation after block, no lead-in sentence

2026-03-20T10:09:19Z

Match py4vasp code example style of WRT_POTENTIAL: pv alias, explanation after block, no lead-in sentence

← Older revision		Revision as of 10:09, 20 March 2026
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	U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}		U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}
	</math>		</math>

	~~The following snippet uses {{py4vasp}} to plot the spatial decay:~~
	<syntaxhighlight lang="python">		<syntaxhighlight lang="python">
	import py4vasp		import py4vasp as pv

	calc = ~~py4vasp~~.Calculation.from_path(".")		calc = pv.Calculation.from_path(".")
	calc.effective_coulomb.plot(selection="U V", radius=...)		calc.effective_coulomb.plot(selection="U V", radius=...)
	</syntaxhighlight>		</syntaxhighlight>
			The above plots the spatial decay of the Coulomb interaction and fits the Ohno potential to the off-center integrals. Using <code>radius=...</code> passes the radial grid directly from the VASP output.
	{{Available\|6.6.0}}		{{Available\|6.6.0}}

Huebsch: Replace deprecated <source> tag with <syntaxhighlight>

2026-03-20T10:08:13Z

Replace deprecated <source> tag with <syntaxhighlight>

← Older revision		Revision as of 10:08, 20 March 2026
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	The following snippet uses {{py4vasp}} to plot the spatial decay:		The following snippet uses {{py4vasp}} to plot the spatial decay:
	<~~source~~ lang="python">		<syntaxhighlight lang="python">
	import py4vasp		import py4vasp

	calc = py4vasp.Calculation.from_path(".")		calc = py4vasp.Calculation.from_path(".")
	calc.effective_coulomb.plot(selection="U V", radius=...)		calc.effective_coulomb.plot(selection="U V", radius=...)
	</~~source~~>		</syntaxhighlight>
	{{Available\|6.6.0}}		{{Available\|6.6.0}}

Huebsch at 10:04, 20 March 2026

2026-03-20T10:04:09Z

← Older revision		Revision as of 10:04, 20 March 2026
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	{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}		{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}
			{{DISPLAYTITLE:LTWO_CENTER}}
	Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Off-center_interactions\|Coulomb integrals]].		Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Off-center_interactions\|Coulomb integrals]].
	----		----

Huebsch: Restore description ---- separator; add py4vasp effective_coulomb example

2026-03-20T09:57:51Z

Restore description ---- separator; add py4vasp effective_coulomb example

← Older revision		Revision as of 09:57, 20 March 2026
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	Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Off-center_interactions\|Coulomb integrals]].		Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Off-center_interactions\|Coulomb integrals]].
			----
	When chosen, the system calculates two types of integrals:		When chosen, the system calculates two types of integrals:

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	U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}		U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}
	</math>		</math>

			The following snippet uses {{py4vasp}} to plot the spatial decay:
			<source lang="python">
			import py4vasp

			calc = py4vasp.Calculation.from_path(".")
			calc.effective_coulomb.plot(selection="U V", radius=...)
			</source>
	{{Available\|6.6.0}}		{{Available\|6.6.0}}

Huebsch: sc template: Examples → Howto + "Workflows that use this tag"

2026-03-20T09:27:22Z

sc template: Examples → Howto + "Workflows that use this tag"

← Older revision		Revision as of 09:27, 20 March 2026
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	{{TAG\|ALGO}}		{{TAG\|ALGO}}

	{{sc\|LTWO_CENTER\|Howto\|~~Howtos~~ that use this tag}}		{{sc\|LTWO_CENTER\|Howto\|Workflows that use this tag}}

	== References ==		== References ==

Huebsch: Fix broken anchor (pointed to weighted method, not off-center interactions); {{Available|6.6.0}} (also fixes "Available of" typo); add VRijkl/URijkl to Related tags; Related tags spacing; remove ----/comment

2026-03-20T09:17:15Z

Fix broken anchor (pointed to weighted method, not off-center interactions); {{Available|6.6.0}} (also fixes "Available of" typo); add VRijkl/URijkl to Related tags; Related tags spacing; remove ----/comment

← Older revision		Revision as of 09:17, 20 March 2026
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	{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}		{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}

	Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#~~Weighted_method_(w~~-~~cRPA)~~\|Coulomb integrals]].		Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Off-center_interactions\|Coulomb integrals]].
	~~----~~
	When chosen, the system calculates two types of integrals:		When chosen, the system calculates two types of integrals:

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	U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}		U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}
	</math>		</math>
	{{~~NB\|mind~~\|~~Available of VASP version~~ 6.6.0.}}		{{Available\|6.6.0}}

	== Related tags and articles==		== Related tags and articles ==
			{{FILE\|VRijkl}},
			{{FILE\|URijkl}},
	{{TAG\|LDISENTANGLED}},		{{TAG\|LDISENTANGLED}},
	{{TAG\|LWEIGHTED}},		{{TAG\|LWEIGHTED}},
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	== References ==		== References ==
	<references/>		<references/>
	~~----~~

	[[Category:INCAR_tag]][[Category:Constrained-random-phase approximation]]		[[Category:INCAR_tag]][[Category:Constrained-random-phase approximation]]
	~~<!-- Link to categrories like this: [[Category:INCAR]][[Category:Constrained-random-phase approximation]] -->~~

Csheldon at 14:44, 18 March 2026

2026-03-18T14:44:39Z

← Older revision		Revision as of 14:44, 18 March 2026
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	{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}		{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}

	Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#~~Weighted_method~~\|Coulomb integrals]].		Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Weighted_method_(w-cRPA)\|Coulomb integrals]].
	----		----
	When chosen, the system calculates two types of integrals:		When chosen, the system calculates two types of integrals:

Csheldon at 14:44, 18 March 2026

2026-03-18T14:44:14Z

← Older revision		Revision as of 14:44, 18 March 2026
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	{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}		{{TAGDEF\|LTWO_CENTER\|[logical]\|.FALSE.}}

	Description: {{TAG\|LTWO_CENTER}} calculates off-center ~~Coulomb integrals~~ [[Constrained–random-phase–approximation_formalism#Weighted_method\|Coulomb integrals]].		Description: {{TAG\|LTWO_CENTER}} calculates off-center [[Constrained–random-phase–approximation_formalism#Weighted_method\|Coulomb integrals]].
	----		----
	When chosen, the system calculates two types of integrals:		When chosen, the system calculates two types of integrals:

Kaltakm at 15:07, 13 March 2026

2026-03-13T15:07:50Z

← Older revision		Revision as of 15:07, 13 March 2026
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	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>
			When chosen, cRPA matrix elements in {{FILE\|vaspout.h5}} can be used with {{py4vasp}} to analyze the spatial decay of the Coulomb interaction using the Ohno potential{{cite\|kaltak:prb:2025}}

			<math>
			U(R) = \frac{U(R=0)}{\sqrt{\frac{R}\delta + 1}}
			</math>
			{{NB\|mind\|Available of VASP version 6.6.0.}}

	== Related tags and articles==		== Related tags and articles==

Kaltakm: /* Related tags and articles */

2026-03-13T14:39:44Z

← Older revision		Revision as of 14:39, 13 March 2026
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	{{TAG\|ALGO}}		{{TAG\|ALGO}}

	{{sc\|LTWO_CENTER\|Howto\|~~Examples~~ that use this tag}}		{{sc\|LTWO_CENTER\|Howto\|Howtos that use this tag}}

	== References ==		== References ==