LHARTREE: Difference between revisions
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The last combination can be useful for sanity checks: the results must be identical to the results obtained using | The last combination can be useful for sanity checks: the results must be identical to the results obtained using | ||
{{TAG|LOPTICS}}=''.TRUE.'' in the preceding calculations. If this is not the case, it usually implies that the one-electron | {{TAG|LOPTICS}}=''.TRUE.'' in the preceding calculations. If this is not the case, it usually implies that the one-electron | ||
energies have been updated in the {{TAG|WAVECAR}} file, or that the {{TAG|WAVEDER}} file is not properly set up. The end of | energies have been updated in the {{TAG|WAVECAR}} file, or that the {{TAG|WAVEDER}} file is not properly set up. The end of [[BSE calculations|BSE]] explains how to recalculate the {{TAG|WAVEDER}} file from an existing {{TAG|WAVECAR}} file. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 08:30, 19 July 2022
LHARTREE = [logical]
Default: LHARTREE = .TRUE.
Description: Controls whether the bubble diagrams are included in the BSE calculation.
LADDER is used together with LHARTREE. If LADDER=.FALSE., the ladder diagrams, i.e., the exchange terms related to or the screened exchange, are not included. If LHARTREE=.FALSE., the Hartree diagrams or bubble diagrams are not included. The following table summarizes all possible combinations:
The last combination can be useful for sanity checks: the results must be identical to the results obtained using LOPTICS=.TRUE. in the preceding calculations. If this is not the case, it usually implies that the one-electron energies have been updated in the WAVECAR file, or that the WAVEDER file is not properly set up. The end of BSE explains how to recalculate the WAVEDER file from an existing WAVECAR file.
Related tags and articles
LADDER, LOPTICS, BSE calculations