smbx_to_origin Subroutine

public subroutine smbx_to_origin(this, coords, com)

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 Bound

smbx_t

Arguments

Type IntentOptional Attributes Name
class(smbx_t), intent(in) :: this
real(kind=rp), intent(inout), dimension(:,:) :: coords
real(kind=rp), intent(out), optional, dimension(3) :: com

Called by

proc~~smbx_to_origin~~CalledByGraph proc~smbx_to_origin smbx_t%smbx_to_origin proc~bds_run bds_run proc~bds_run->proc~smbx_to_origin proc~run run proc~run->proc~bds_run program~main main program~main->proc~run