NKREDX - Revision history

Ftran at 12:03, 18 October 2023

2023-10-18T12:03:58Z

← Older revision		Revision as of 12:03, 18 October 2023
Line 20:		Line 20:
	In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.		In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.

	~~'''Mind''':~~ [[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]		{{NB\|warning\|[[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]}}

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

Ftran at 19:47, 29 April 2022

2022-04-29T19:47:50Z

← Older revision		Revision as of 19:47, 29 April 2022
Line 3:		Line 3:
	Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.		Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.
	----		----
	One may restrict the sum over '''q''' in the [[:~~Category:Hybrids~~\|Fock exchange potential]] (or one of its ~~[[:Category:Hybrids\|~~short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds		One may restrict the sum over '''q''' in the [[Hybrid functionals: formalism\|Fock exchange potential]] (or one of its short range counterparts) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds

	:<math>		:<math>

Karsai: /* Related Tags and Sections */

2022-04-08T14:49:12Z

Related Tags and Sections

← Older revision		Revision as of 14:49, 8 April 2022
Line 22:		Line 22:
	'''Mind''': [[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]		'''Mind''': [[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|NKRED}},		{{TAG\|NKRED}},
	{{TAG\|NKREDY}},		{{TAG\|NKREDY}},
Line 33:		Line 33:
	----		----

	[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]

Ftran at 11:32, 8 April 2022

2022-04-08T11:32:55Z

← Older revision		Revision as of 11:32, 8 April 2022
Line 33:		Line 33:
	----		----

	[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:~~Hybrids~~]]		[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]

Ftran at 08:00, 6 April 2022

2022-04-06T08:00:34Z

← Older revision		Revision as of 08:00, 6 April 2022
Line 33:		Line 33:
	----		----

	[[Category:INCAR]][[Category:~~XC Functionals~~]][[Category:Hybrids]]		[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:Hybrids]]

Ftran at 20:04, 14 March 2022

2022-03-14T20:04:24Z

← Older revision		Revision as of 20:04, 14 March 2022
Line 3:		Line 3:
	Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.		Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.
	----		----
	One may restrict the sum over '''q''' in the [[~~Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFock~~\|Fock exchange potential]] (or one of its [[~~Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFockSR~~\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds		One may restrict the sum over '''q''' in the [[:Category:Hybrids\|Fock exchange potential]] (or one of its [[:Category:Hybrids\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds

	:<math>		:<math>
Line 20:		Line 20:
	In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.		In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.

	'''Mind''': [[~~Hartree~~-~~Fock_and_HF/DFT_hybrid_functionals~~#~~downsamplingCaveat~~\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]		'''Mind''': [[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]

	== Related Tags and Sections ==		== Related Tags and Sections ==
Line 28:		Line 28:
	{{TAG\|EVENONLY}},		{{TAG\|EVENONLY}},
	{{TAG\|ODDONLY}},		{{TAG\|ODDONLY}},
	[[Hartree-~~Fock_and_HF/DFT_hybrid_functionals#downsampling~~\|downsampling~~]],~~		[[Downsampling of the Hartree-Fock operator\|downsampling]]
	~~[[Hartree-Fock_and_HF/DFT_hybrid_functionals~~]]

	{{sc\|NKREDX\|Examples\|Examples that use this tag}}		{{sc\|NKREDX\|Examples\|Examples that use this tag}}

Karsai at 16:01, 14 March 2019

2019-03-14T16:01:23Z

← Older revision		Revision as of 16:01, 14 March 2019
Line 33:		Line 33:
	{{sc\|NKREDX\|Examples\|Examples that use this tag}}		{{sc\|NKREDX\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Hybrids]]		[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]]

Karsai at 10:47, 20 March 2017

2017-03-20T10:47:03Z

← Older revision		Revision as of 10:47, 20 March 2017
Line 30:		Line 30:
	[[Hartree-Fock_and_HF/DFT_hybrid_functionals#downsampling\|downsampling]],		[[Hartree-Fock_and_HF/DFT_hybrid_functionals#downsampling\|downsampling]],
	[[Hartree-Fock_and_HF/DFT_hybrid_functionals]]		[[Hartree-Fock_and_HF/DFT_hybrid_functionals]]

			{{sc\|NKREDX\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Hybrids]]		[[Category:INCAR]][[Category:Hybrids]]

Mmars at 11:28, 16 February 2011

2011-02-16T11:28:01Z

← Older revision		Revision as of 11:28, 16 February 2011
Line 1:		Line 1:
	{{TAGDEF\|NKREDX\|[integer]\|1}}		{{TAGDEF\|NKREDX\|[integer]\|1}}

	Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub> 1</sub>.		Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.
	----		----
	One may restrict the sum over '''q''' in the [[Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFock\|Fock exchange potential]] (or one of its [[Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFockSR\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub> 1</sub>×''N''<sub> 2</sub>×''N''<sub> 3</sub>) '''k'''-point set, {'''k'''}, for which the following holds		One may restrict the sum over '''q''' in the [[Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFock\|Fock exchange potential]] (or one of its [[Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFockSR\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds

	:<math>		:<math>
Line 11:		Line 11:

	where '''b'''<sub>1,2,3</sub> are the reciprocal lattice vectors of the primitive cell,		where '''b'''<sub>1,2,3</sub> are the reciprocal lattice vectors of the primitive cell,
	and ''C''<sub> i</sub> is the integer grid reduction factor along reciprocal lattice direction		and ''C''<sub>i</sub> is the integer grid reduction factor along reciprocal lattice direction
	'''b'''<sub> i</sub>. This leads to a reduction in the computational workload by a factor:		'''b'''<sub>i</sub>. This leads to a reduction in the computational workload by a factor:

	:<math>		:<math>
Line 18:		Line 18:
	</math>		</math>

	In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub> 1</sub>=''C''<sub> 2</sub>=''C''<sub> 3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub> 1</sub>, ''C''<sub> 2</sub>, and ''C''<sub> 3</sub> one should use ''C''<sub> 1</sub>={{TAG\|NKREDX}}, ''C''<sub> 2</sub>={{TAG\|NKREDY}}, and ''C''<sub> 3</sub>={{TAG\|NKREDZ}}, respectively.		In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.

	'''Mind''': [[Hartree-Fock_and_HF/DFT_hybrid_functionals#downsamplingCaveat\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]		'''Mind''': [[Hartree-Fock_and_HF/DFT_hybrid_functionals#downsamplingCaveat\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]

Mmars at 16:59, 15 February 2011

2011-02-15T16:59:32Z

← Older revision		Revision as of 16:59, 15 February 2011
Line 19:		Line 19:

	In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub> 1</sub>=''C''<sub> 2</sub>=''C''<sub> 3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub> 1</sub>, ''C''<sub> 2</sub>, and ''C''<sub> 3</sub> one should use ''C''<sub> 1</sub>={{TAG\|NKREDX}}, ''C''<sub> 2</sub>={{TAG\|NKREDY}}, and ''C''<sub> 3</sub>={{TAG\|NKREDZ}}, respectively.		In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub> 1</sub>=''C''<sub> 2</sub>=''C''<sub> 3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub> 1</sub>, ''C''<sub> 2</sub>, and ''C''<sub> 3</sub> one should use ''C''<sub> 1</sub>={{TAG\|NKREDX}}, ''C''<sub> 2</sub>={{TAG\|NKREDY}}, and ''C''<sub> 3</sub>={{TAG\|NKREDZ}}, respectively.

			'''Mind''': [[Hartree-Fock_and_HF/DFT_hybrid_functionals#downsamplingCaveat\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]

	== Related Tags and Sections ==		== Related Tags and Sections ==

← Older revision		Revision as of 20:04, 14 March 2022
Line 3:		Line 3:
	Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.		Description: {{TAG\|NKREDX}} specifies a reduction factor for the '''q'''-point grid representation of the exact exchange potential along reciprocal space direction '''b'''<sub>1</sub>.
	----		----
	One may restrict the sum over '''q''' in the [[~~Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFock~~\|Fock exchange potential]] (or one of its [[~~Hartree-Fock_and_HF/DFT_hybrid_functionals#VxFockSR~~\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds		One may restrict the sum over '''q''' in the [[:Category:Hybrids\|Fock exchange potential]] (or one of its [[:Category:Hybrids\|short range counterparts]]) to a subset, {'''q'''<sub>'''k'''</sub>}, of the full (''N''<sub>1</sub>×''N''<sub>2</sub>×''N''<sub>3</sub>) '''k'''-point set, {'''k'''}, for which the following holds

	:<math>		:<math>
Line 20:		Line 20:
	In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.		In case one sets {{TAG\|NKRED}}, the grid reduction factors will be uniformly set to ''C''<sub>1</sub>=''C''<sub>2</sub>=''C''<sub>3</sub>={{TAG\|NKRED}}. If one wants to specify separate grid reduction factors for ''C''<sub>1</sub>, ''C''<sub>2</sub>, and ''C''<sub>3</sub> one should use ''C''<sub>1</sub>={{TAG\|NKREDX}}, ''C''<sub>2</sub>={{TAG\|NKREDY}}, and ''C''<sub>3</sub>={{TAG\|NKREDZ}}, respectively.

	'''Mind''': [[~~Hartree~~-~~Fock_and_HF/DFT_hybrid_functionals~~#~~downsamplingCaveat~~\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]		'''Mind''': [[Downsampling_of_the_Hartree-Fock_operator#Caveat: when one should not use downsampling\|there are circumstances under which '''NKRED''' and '''NKREDX''','''Y''','''Z''' should not be used!]]

	== Related Tags and Sections ==		== Related Tags and Sections ==
Line 28:		Line 28:
	{{TAG\|EVENONLY}},		{{TAG\|EVENONLY}},
	{{TAG\|ODDONLY}},		{{TAG\|ODDONLY}},
	[[Hartree-~~Fock_and_HF/DFT_hybrid_functionals#downsampling~~\|downsampling~~]],~~		[[Downsampling of the Hartree-Fock operator\|downsampling]]
	~~[[Hartree-Fock_and_HF/DFT_hybrid_functionals~~]]

	{{sc\|NKREDX\|Examples\|Examples that use this tag}}		{{sc\|NKREDX\|Examples\|Examples that use this tag}}