Loading doc/src/third_order.txt +8 −8 Original line number Diff line number Diff line Loading @@ -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} Loading @@ -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:] Loading @@ -40,9 +40,9 @@ 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. 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:] Loading src/USER-PHONON/third_order.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -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 Loading Loading
doc/src/third_order.txt +8 −8 Original line number Diff line number Diff line Loading @@ -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} Loading @@ -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:] Loading @@ -40,9 +40,9 @@ 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. 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:] Loading
src/USER-PHONON/third_order.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -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 Loading
