LIBMBD TS D: Difference between revisions

Revision as of 14:49, 7 February 2024

LIBMBD_TS_D = [real]
Default: LIBMBD_TS_D = default set by the exchange-correlation functional chosen with LIBMBD_XC

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

LIBMBD_TS_D allows to choose 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 libMBD 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_TS_D}} sets 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}} allows to choose 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 libMBD input '''n_omega_grid''' described at the page {{cite|libmbd_input}}.
+{{TAG|LIBMBD_TS_D}} allows to choose 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 libMBD 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]].