ML LBASIS DISCARD - Revision history

Karsai at 12:26, 15 October 2024

2024-10-15T12:26:06Z

← Older revision		Revision as of 12:26, 15 October 2024
Line 6:		Line 6:
	For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.		For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

	For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. (default) the code will not stop, ~~whenever~~ the number of local reference configurations for a given species would exceed the maximum, but old configurations ~~are~~ replaced by new ones.		For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. (default) the code will not stop, when the number of local reference configurations for a given species would exceed the maximum, but old configurations may be replaced by new ones.

	In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.		In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.

Karsai at 12:24, 15 October 2024

2024-10-15T12:24:59Z

← Older revision		Revision as of 12:24, 15 October 2024
Line 4:		Line 4:
	Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.		Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.
	----		----
	For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE. ~~(default)~~, whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.		For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

	For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.		For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. (default) the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

	In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.		In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.

Karsai at 07:51, 25 April 2023

2023-04-25T07:51:06Z

← Older revision		Revision as of 07:51, 25 April 2023
Line 1:		Line 1:
	{{DISPLAYTITLE:ML_LBASIS_DISCARD}}		{{DISPLAYTITLE:ML_LBASIS_DISCARD}}
	{{TAGDEF\|ML_LBASIS_DISCARD\|[logical]\|.~~FALSE~~.}}		{{TAGDEF\|ML_LBASIS_DISCARD\|[logical]\|.TRUE.}}

	Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.		Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.

Karsai: /* Related tags and articles */

2022-08-29T12:36:52Z

Karsai at 08:24, 28 July 2022

2022-07-28T08:24:18Z

← Older revision		Revision as of 08:24, 28 July 2022
Line 7:		Line 7:

	For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.		For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

			In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.


	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}, {{TAG\|ML_MCONF}}

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

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Karsai at 12:53, 20 July 2022

2022-07-20T12:53:11Z

← Older revision		Revision as of 12:53, 20 July 2022
Line 6:		Line 6:
	For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE. (default), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.		For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE. (default), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

	If {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.		For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

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

Karsai at 12:52, 20 July 2022

2022-07-20T12:52:59Z

← Older revision		Revision as of 12:52, 20 July 2022
Line 4:		Line 4:
	Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.		Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.
	----		----
	~~In the default behaviour (~~{{TAG\|ML_LBASIS_DISCARD}}=.FALSE.), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.		For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE. (default), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

	If {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.		If {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

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

Karsai at 12:51, 20 July 2022

2022-07-20T12:51:57Z

← Older revision		Revision as of 12:51, 20 July 2022
Line 4:		Line 4:
	Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.		Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG\|ML_MB}} for a given species is reached.
	----		----
			In the default behaviour ({{TAG\|ML_LBASIS_DISCARD}}=.FALSE.), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

			If {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. the code will not stop whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

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

Karsai at 12:45, 20 July 2022

2022-07-20T12:45:22Z

← Older revision		Revision as of 12:45, 20 July 2022
Line 5:		Line 5:
	----		----

	~~== Related tags and articles =~~
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}

	{{sc\|~~ML_EPS_LOW~~\|Examples\|Examples that use this tag}}		{{sc\|ML_LBASIS_DISCARD\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Karsai: Created page with "{{DISPLAYTITLE:ML_LBASIS_DISCARD}} {{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}} Description: Controls whether calculation is continued or stopped after the maximum number o..."

2022-07-20T12:44:55Z

Created page with "{{DISPLAYTITLE:ML_LBASIS_DISCARD}} {{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}} Description: Controls whether calculation is continued or stopped after the maximum number o..."

New page

{{DISPLAYTITLE:ML_LBASIS_DISCARD}}
{{TAGDEF|ML_LBASIS_DISCARD|[logical]|.FALSE.}}

Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations {{TAG|ML_MB}} for a given species is reached.
----

== Related tags and articles =
== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_MB}}

{{sc|ML_EPS_LOW|Examples|Examples that use this tag}}

[[Category:INCAR tag]][[Category:Machine-learned force fields]]

← Older revision		Revision as of 12:26, 15 October 2024
Line 6:		Line 6:
	For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.		For {{TAG\|ML_LBASIS_DISCARD}}=.FALSE., whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations {{TAG\|ML_MB}}, the code will terminate (soft exit) and request the user to continue with and increased number for {{TAG\|ML_MB}}.

	For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. (default) the code will not stop, ~~whenever~~ the number of local reference configurations for a given species would exceed the maximum, but old configurations ~~are~~ replaced by new ones.		For {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. (default) the code will not stop, when the number of local reference configurations for a given species would exceed the maximum, but old configurations may be replaced by new ones.

	In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.		In multi-component systems it can happen that, although {{TAG\|ML_MB}} is set to the maximum that is computationally affordable, one species exceeds {{TAG\|ML_MB}} while the other species are not sufficiently sampled and still far below {{TAG\|ML_MB}}. For that {{TAG\|ML_LBASIS_DISCARD}}=.TRUE. should be set. In that case the fast sampled species would retain the same number of local reference configurations and the new local reference configurations would replace old ones. At the same time new local reference configurations could be added for the slowly-sampled species further improving their accuracy for fitting.

← Older revision		Revision as of 12:36, 29 August 2022
Line 12:		Line 12:

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}, {{TAG\|ML_MCONF}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_MB}}, {{TAG\|ML_MCONF}}, {{TAG\|ML_EPS_LOW}}

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

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]