VRijkl - Revision history

Kaltakm at 09:24, 28 March 2025

2025-03-28T09:24:50Z

← Older revision		Revision as of 09:24, 28 March 2025
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	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
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			{{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]
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	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]]

Kaltakm at 16:06, 27 March 2025

2025-03-27T16:06:56Z

← Older revision		Revision as of 16:06, 27 March 2025
Line 16:		Line 16:
	...		...
	{{NB\|mind\|Available as of VASP.6.5.2.}}		{{NB\|mind\|Available as of VASP.6.5.2.}}
	[[Category:Constrained-random-phase approximation]]		----
			[[Category:Files]][[Category:Input files]][[Category:Output files]][[Category:Constrained-random-phase approximation]]

Kaltakm at 16:05, 27 March 2025

2025-03-27T16:05:57Z

← Older revision		Revision as of 16:05, 27 March 2025
Line 16:		Line 16:
	...		...
	{{NB\|mind\|Available as of VASP.6.5.2.}}		{{NB\|mind\|Available as of VASP.6.5.2.}}
			[[Category:Constrained-random-phase approximation]]

Kaltakm at 16:02, 26 March 2025

2025-03-26T16:02:42Z

← Older revision		Revision as of 16:02, 26 March 2025
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	2 1 1 1 0.0617934919 -0.0000371600		2 1 1 1 0.0617934919 -0.0000371600
	...		...
			{{NB\|mind\|Available as of VASP.6.5.2.}}

Kaltakm: Created page with "This file stores the off-centre Coulomb integrals :: $V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R})}{|{\bf r}-{\bf r}'|}$ The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 14.4576272582..."

2025-03-26T16:02:10Z

Created page with "This file stores the off-centre Coulomb integrals ::<math> 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}'|} </math> The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 14.4576272582..."

New page

This file stores the off-centre Coulomb integrals
::<math>
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}'|}
</math>
The format is as follows:
# V_ijkl = [ij,R|kl,0]
# I J K L RE(V_IJKL) IM(V_IJKL)
# R: 1 0.000000 0.000000 0.000000
1 1 1 1 14.4576272582 0.0000000000
2 1 1 1 0.0000010313 0.0000031049
...
# R: 2 0.000000 0.000000 1.000000
1 1 1 1 4.6546536926 0.0000000000
2 1 1 1 0.0617934919 -0.0000371600
...