LIBMBD N OMEGA GRID: Difference between revisions
(Created page with "{{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]}} Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is 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{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method'''...") |
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{{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} | {{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} | ||
{{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]}} | {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]|15 (default in libMBD)}} | ||
Description: {{TAG|LIBMBD_N_OMEGA_GRID}} | Description: {{TAG|LIBMBD_N_OMEGA_GRID}} 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| | {{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}}. | ||
{{NB|important| This feature is available from VASP.6. | {{NB|important| This feature is available from VASP.6.4.3 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]]. | 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]]. | ||
{{sc| | == Related tags and articles == | ||
{{TAG|LIBMBD_METHOD}} | |||
{{sc|LIBMBD_N_OMEGA_GRID|Examples|Examples that use this tag}} | |||
== References == | == References == | ||
Latest revision as of 13:57, 19 March 2024
LIBMBD_N_OMEGA_GRID = [integer]
Default: LIBMBD_N_OMEGA_GRID = 15 (default in libMBD)
Description: LIBMBD_N_OMEGA_GRID 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_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 [4].
| Important: This feature is available from VASP.6.4.3 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.
Related tags and articles
References
- ↑ https://libmbd.github.io/
- ↑ a b https://github.com/libmbd/libmbd
- ↑ 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).
- ↑ https://libmbd.github.io/type/mbd_input_t.html