Loading QP corrections - Revision history

Davide at 22:24, 13 December 2024

2024-12-13T22:24:21Z

← Older revision		Revision as of 22:24, 13 December 2024
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	Options 4 and 6 can be reproduced by ypp.		Options 4 and 6 can be reproduced by ypp.
	There are also two extra control options (that ~~you~~ also ~~find~~ in ypp)<br>		There are also two extra control options (that can be also found in ypp)<br>
	KfnQP_INTERP_NN= 1 [default] (number of NN considered, valid for 4)		KfnQP_INTERP_NN= 1 [default] (number of NN considered, valid for 4)
	KfnQP_INTERP_shells= XX (number of shells used, valid for 6 )		KfnQP_INTERP_shells= XX (number of shells used, valid for 6 )

Davide at 22:23, 13 December 2024

2024-12-13T22:23:52Z

← Older revision		Revision as of 22:23, 13 December 2024
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	- Number 5: Nearest E interpolation ("uei")<br>		- Number 5: Nearest E interpolation ("uei")<br>
	- Number 6: Fourier K interpolation ("ubi")<br>		- Number 6: Fourier K interpolation ("ubi")<br>
	- Number 7: Fit energie with shissor + stretching and use this to get the other values (fit)		- Number 7: Fit energie with shissor + stretching and use this to get the other values ("fit")

	Options 4 and 6 can be reproduced by ypp.		Options 4 and 6 can be reproduced by ypp.

Davide at 22:21, 13 December 2024

2024-12-13T22:21:03Z

← Older revision		Revision as of 22:21, 13 December 2024
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	Databases from previous runs are automatically loaded loaded by simply pointing yambo to the folder which contains them.		Databases from previous runs are automatically loaded loaded by simply pointing yambo to the folder which contains them.
	As an example, if ~~I compute the~~ static screening ~~of a material~~		As an example, if a static screening calculation is performed,
	$yambo -F screening.in -J em1s -C em1s		$yambo -F screening.in -J em1s -C em1s
	~~The~~ ndb.em1s database ~~will be~~ created and put inside the ~~bse~~ folder. This can be later used in ~~the~~ bse run by ~~running~~		the static screening database ndb.em1s database is created and put inside the em1s folder. This can be later used in a bse run by setting
	$yambo -F bse.in -J "bse,em1s" -C bse		$yambo -F bse.in -J "bse,em1s" -C bse

	The ~~situation with the~~ ndb.QP database is different can be computed with a given SAVE folder and later used with another ~~one~~.		The ndb.QP database is instead handled in a different way. It can be computed with a given SAVE folder, e.g. a SAVE folder generated with a given set of parameters, and later used with another SAVE folder generated with a different set of parameters.
	This is particularly useful when computing QP correction on a coarse k-points grid, and later using them on a finer kpt grid, for example for computing optical properties within BSE.		This is particularly useful when computing QP correction on a coarse k-points grid, and later using them on a finer kpt grid, for example for computing optical properties within BSE. As a consequence, the QP corrections computed with the yambo code are loaded by setting a dedicated variable in the input file
	As a consequence, the QP corrections computed with the yambo code are loaded by setting a dedicated variable in the input file
	KfnQPdb= "E < 02_QP/ndb.QP uki"		KfnQPdb= "E < 02_QP/ndb.QP uki"

Davide at 22:13, 13 December 2024

2024-12-13T22:13:00Z

← Older revision		Revision as of 22:13, 13 December 2024
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	KfnQPdb= "E < 02_QP/ndb.QP uki"		KfnQPdb= "E < 02_QP/ndb.QP uki"

	The uki string controls the way in which the qp corrections are interpolated from the coarser to the finer grid. The default and means nearest kpt interpolation. However you can change it.		The "uki" string controls the way in which the qp corrections are interpolated from the coarser to the finer grid. The default and means nearest kpt interpolation. However you can change it.

	There are 4 available options:<br>		There are 4 available options:<br>

Davide at 14:03, 5 December 2024

2024-12-05T14:03:21Z

← Older revision		Revision as of 14:03, 5 December 2024
Line 19:		Line 19:
	- Number 7: Fit energie with shissor + stretching and use this to get the other values (fit)		- Number 7: Fit energie with shissor + stretching and use this to get the other values (fit)

	Options 4 and 6 can be reproduced by ypp		Options 4 and 6 can be reproduced by ypp.
	There are also two extra control options (that you also find in ypp)<br>		There are also two extra control options (that you also find in ypp)<br>
	KfnQP_INTERP_NN= 1 [default] (number of NN considered, valid for 4)		KfnQP_INTERP_NN= 1 [default] (number of NN considered, valid for 4)
	KfnQP_INTERP_shells= XX (number of shells used, valid for 6 )		KfnQP_INTERP_shells= XX (number of shells used, valid for 6 )

Davide: Creating page with info on ndb.QP loading

2024-12-05T14:02:52Z

Creating page with info on ndb.QP loading

New page

Databases from previous runs are automatically loaded loaded by simply pointing yambo to the folder which contains them.
As an example, if I compute the static screening of a material
$yambo -F screening.in -J em1s -C em1s
The ndb.em1s database will be created and put inside the bse folder. This can be later used in the bse run by running
$yambo -F bse.in -J "bse,em1s" -C bse

The situation with the ndb.QP database is different can be computed with a given SAVE folder and later used with another one.
This is particularly useful when computing QP correction on a coarse k-points grid, and later using them on a finer kpt grid, for example for computing optical properties within BSE.
As a consequence, the QP corrections computed with the yambo code are loaded by setting a dedicated variable in the input file
KfnQPdb= "E < 02_QP/ndb.QP uki"

The uki string controls the way in which the qp corrections are interpolated from the coarser to the finer grid. The default and means nearest kpt interpolation. However you can change it.

There are 4 available options: 
- Number 4: Nearest K interpolation ("ui" or "uki") [default] 
- Number 5: Nearest E interpolation ("uei") 
- Number 6: Fourier K interpolation ("ubi") 
- Number 7: Fit energie with shissor + stretching and use this to get the other values (fit)

Options 4 and 6 can be reproduced by ypp
There are also two extra control options (that you also find in ypp) 
KfnQP_INTERP_NN= 1 [default] (number of NN considered, valid for 4)
KfnQP_INTERP_shells= XX (number of shells used, valid for 6 )