Adjusts atom positions such that the c.o.m. of the atoms is at the origin. 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 |