LIBMBD TS D: Difference between revisions
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{{DISPLAYTITLE:LIBMBD_TS_D}} | {{DISPLAYTITLE:LIBMBD_TS_D}} | ||
{{TAGDEF|LIBMBD_TS_D|[real]| | {{TAGDEF|LIBMBD_TS_D|[real]|value that was determined for the exchange-correlation functional selected with {{TAG|LIBMBD_XC}}}} | ||
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}}. | 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}}. | ||
Revision as of 14:53, 7 February 2024
LIBMBD_TS_D = [real]
Default: LIBMBD_TS_D = value that was determined for the exchange-correlation functional selected 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.
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