LIBMBD METHOD: Difference between revisions
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Description: {{TAG|LIBMBD_METHOD}} selects one of 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}}. | Description: {{TAG|LIBMBD_METHOD}} selects one of 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}}. | ||
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{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#- | {{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 (see '''method''' at the page {{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#- | 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|LIBMBD_METHOD|Examples|Examples that use this tag}} | {{sc|LIBMBD_METHOD|Examples|Examples that use this tag}} | ||
Revision as of 14:06, 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