ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Documented the primitive estimator in the rst file.

Browse Source
This commit is contained in:
Ofir Blumer
2025-01-30 16:06:21 +02:00
parent feafce74b3
commit ec0c8cc847
1 changed files with 4 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
doc/src/fix_pimdb.rst
View File

@ -119,7 +119,7 @@ the global vector are:
energy of the quantum system :ref:`(Hirshberg1) <Hirshberg>`.
The vector values calculated by fix *pimdb/nvt* are "extensive", except for the
temperature, which is "intensive".
temperature, which is "intensive".
Fix *pimdb/langevin* computes a global 6-vector, which
can be accessed by various :doc:`output commands <Howto_output>`. The quantities in the global vector are:
@ -134,6 +134,9 @@ can be accessed by various :doc:`output commands <Howto_output>`. The quantities
The first three are different for different log files, and the others are the same for different log files.
All vector values calculated by fix *pimdb/langevin* are "extensive".
For both *pimdb/nvt* and *pimdb/langevin*, the contribution of the exterior spring to the primitive estimator is printed to the first log file.
The contribution of the :math:`P-1` interior springs is printed to the other :math:`P-1` log files.
The contribution of the constant :math:`\frac{PdN}{2 \beta}` (with :math:`d` being the dimentionality) is equally divided over log files.
Restrictions
""""""""""""