Loading QP corrections: Difference between revisions
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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 | 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 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 | 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" | ||
Revision as of 22:21, 13 December 2024
Databases from previous runs are automatically loaded loaded by simply pointing yambo to the folder which contains them. As an example, if a static screening calculation is performed,
$yambo -F screening.in -J em1s -C em1s
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
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. 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 )