Adjusts atom positions such that the c.o.m. of the atoms is at the center of the box. Assumes all atoms to have the same mass and aligned axis. Optionally returns the original c.o.m.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(smbx_t), | intent(in) | :: | this | |||
| real(kind=rp), | intent(inout), | dimension(:,:) | :: | coords | ||
| real(kind=rp), | intent(out), | optional, | dimension(3) | :: | com |