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rename "ballistico" keyword to "eskm" to match dynamical_matrix

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Axel Kohlmeyer
2019-09-23 11:54:26 -04:00
parent 2da6083df2
commit 03de73f66f
2 changed files with 9 additions and 9 deletions
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16
doc/src/third_order.txt
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@ -13,7 +13,7 @@ third_order command :h3
third_order group-ID style delta args keyword value ... :pre third_order group-ID style delta args keyword value ... :pre
group-ID = ID of group of atoms to displace :ulb,l group-ID = ID of group of atoms to displace :ulb,l
style = {regular} or {ballistico} :l style = {regular} or {eskm} :l
delta = finite different displacement length (distance units) :l delta = finite different displacement length (distance units) :l
one or more keyword/arg pairs may be appended :l one or more keyword/arg pairs may be appended :l
keyword = {file} or {binary} keyword = {file} or {binary}
@ -24,9 +24,9 @@ one or more keyword/arg pairs may be appended :l
[Examples:] [Examples:]
third_order 1 regular 0.000001 third_order 1 regular 0.000001
third_order 1 ballistico 0.000001 third_order 1 eskm 0.000001
third_order 3 regular 0.00004 file third_order.dat third_order 3 regular 0.00004 file third_order.dat
third_order 5 ballistico 0.00000001 file third_order.dat binary yes :pre third_order 5 eskm 0.00000001 file third_order.dat binary yes :pre
[Description:] [Description:]
@ -38,11 +38,11 @@ where Phi is the third order force constant tensor.
The output of the command is the tensor, three elements at a time. The The output of the command is the tensor, three elements at a time. The
three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k. three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k.
The initial five numbers are i, alpha, j, beta, and k respectively. The initial five numbers are i, alpha, j, beta, and k respectively.
If the style ballistico is selected, the tensor will be of the energy units system If the style eskm is selected, the tensor will be using energy units of 10 J/mol.
10 J/mol. These units conform to eskm style from the dynamical_matrix command, which These units conform to eskm style from the dynamical_matrix command, which
will provide ease for operations using both dynamical matrices with third order tensors. will simplify operations using dynamical matrices with third order tensors.
[Restrictions:] [Restrictions:]
@ -59,4 +59,4 @@ package"_Build_package.html doc page for more info.
[Default:] [Default:]
The default settings are file = "third_order.dat", binary = no The default settings are file = "third_order.dat", binary = no

2
src/USER-PHONON/third_order.cpp
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@ -116,7 +116,7 @@ void ThirdOrder::command(int narg, char **arg)
int style = -1; int style = -1;
if (strcmp(arg[1],"regular") == 0) style = REGULAR; if (strcmp(arg[1],"regular") == 0) style = REGULAR;
else if (strcmp(arg[1],"ballistico") == 0) style = BALLISTICO; else if (strcmp(arg[1],"eskm") == 0) style = BALLISTICO;
else error->all(FLERR,"Illegal Dynamical Matrix command"); else error->all(FLERR,"Illegal Dynamical Matrix command");
// set option defaults // set option defaults