brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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Add efield #662

Closed brucefan1983 closed 1 week ago

brucefan1983 commented 2 weeks ago

To solve #602

add_efield <group_method> <group_id> <Ex> <Ey> <Ez>

This will add force $q_i \mathbf{E}$ (with components Ex, Ey, and Ez, in units of elementary charge $e$) to a group of atoms.

add_force <group_method> <group_id> <add_efield_file>

add_efield_file format:

<number_of_steps>
Ex_0 Ey_0 Ez_0
Ex_1 Ey_1 Ez_1
Ex_2 Ey_2 Ez_2
Ex_3 Ey_3 Ez_3

The electric fields in the file will be used repeatedly during the run.