LIBMBD METHOD: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
---- | ---- | ||
{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLibmbd|-DLibmbd]].}} | {{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLibmbd|-DLibmbd]].}} | ||
{{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website{{cite|libmbd_input}}. | {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method''' at the page {{cite|libmbd_input}}). | ||
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]]. | ||
Revision as of 11:01, 2 February 2024
LIBMBD_METHOD = [string]
Description: LIBMBD_METHOD selects one of the van der Waals methods available in the library libMBD of many-body dispersion methods[1][2][3].
| Important: This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLibmbd. |
LIBMBD_METHOD can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see method at the page [4]).
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.
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