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Update the 'kim param' doc with the new interface

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This commit is contained in:
Yaser Afshar
2021-02-17 19:25:31 -06:00
parent ad93c64fa6
commit d73ba9a3b4
1 changed files with 21 additions and 11 deletions
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doc/src/kim_commands.rst
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@ -751,11 +751,10 @@ for details).
.. note::
The *kim param get/set* commands must be preceded by *kim init*\ .
The *kim param set* command must additionally be preceded by a
*kim_interactions* command (or alternatively by a *pair_style kim* and
*pair_coeff* commands). The *kim param set* command may be used wherever a
*pair_coeff* command may occur.
The *kim param set/get* command must be preceded by a *kim_interactions*
command (or alternatively by a *pair_style kim* and *pair_coeff* commands).
The *kim param set* command may be used wherever a *pair_coeff* command may
occur.
The syntax for the *kim param* command is as follows:
@ -820,11 +819,21 @@ are provided below.
.. code-block:: LAMMPS
kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
...
kim interactions Si
kim param get A 1 VARA
In this case, the value of the SW *A* parameter is retrieved and placed in the
or,
.. code-block:: LAMMPS
...
pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
pair_coeff * * Si
kim param get A 1 VARA
In these cases, the value of the SW *A* parameter is retrieved and placed in the
LAMMPS variable *VARA*\ . The variable *VARA* can be used in the remainder of
the input script in the same manner as any other LAMMPS variable.
@ -832,8 +841,8 @@ the input script in the same manner as any other LAMMPS variable.
.. code-block:: LAMMPS
kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
...
kim interactions Si
kim param get A 1 VARA B 1 VARB
In this example, it is shown how to retrieve the *A* and *B* parameters of the
@ -846,8 +855,9 @@ determined by the *formatarg* argument.
.. code-block:: LAMMPS
kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
...
kim interactions Te Zn Se
kim param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe
In this case, *formatarg* is not specified and therefore the default
@ -868,8 +878,8 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables
.. code-block:: LAMMPS
kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
...
kim interactions Te Zn Se
kim param get lambda 15:17 LAMS list
variable LAM_VALUE index ${LAMS}
label loop_on_lambda
@ -888,8 +898,8 @@ the current value of lambda.
.. code-block:: LAMMPS
kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
...
kim interactions Te Zn Se
kim param get lambda 15:17 LAM split
In this case, the "split" mode of *formatarg* is used. The three values