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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
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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
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
one or more keyword/arg pairs may be appended :l
keyword = {file} or {binary}
@ -24,9 +24,9 @@ one or more keyword/arg pairs may be appended :l
[Examples:]
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 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:]
@ -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
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
10 J/mol. 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.
If the style eskm is selected, the tensor will be using energy units of 10 J/mol.
These units conform to eskm style from the dynamical_matrix command, which
will simplify operations using dynamical matrices with third order tensors.
[Restrictions:]
@ -59,4 +59,4 @@ package"_Build_package.html doc page for more info.
[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;
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");
// set option defaults