LIBMBD N OMEGA GRID: Difference between revisions

Revision as of 12:54, 7 February 2024

LIBMBD_N_OMEGA_GRID = [integer]
Default: LIBMBD_N_OMEGA_GRID = 15 (default in libMBD)

Description: LIBMBD_N_OMEGA_GRID is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_N_OMEGA_GRID is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods. The value is internally passed to the input n_omega_grid described at the page ^[4]).

Important: This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded^[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Examples that use this tag

References

[libmbd_1-1] ttps://libmbd.github.io/

[libmbd_2-2] ttps://github.com/libmbd/libmbd

[hermann:jcp:2023-3] J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).

[libmbd_input-4] ttps://libmbd.github.io/type/mbd_input_t.html

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@@ Line 4: / Line 4: @@
 Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
 ----
-{{TAG|LIBMBD_N_OMEGA_GRID}} can be set to an integer corresponding to the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods (see '''n_omega_grid''' at the page {{cite|libmbd_input}}).
+{{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods. The value is internally passed to the input '''n_omega_grid''' described at the page {{cite|libmbd_input}}).
 {{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
 libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].