Interface print_xyz

Print this Atoms object to an Inouput object or to a file in XYZ format. By default, only the atomic species and positions are written, but the properties argument allows you to specify additional properties to be printed, e.g. properties=(/"pos","velo","acc"/) would print the positions, velocities and accelerations (9 columns of real numbers). The all_properties option prints all properties associated with this Atoms object. The comment line (line 2) of the XYZ file contains the contents of the params dictionary which at a minimum includes the lattice and list of properties printed, but can be used to print other simulation parameters.

The lattice is printed in the form:

and the list of properties in the file is added in the form:

with a triplet of colon-separated fields for each property, giving its name, type (R for real,I for integer, S for string and L for logical) and number of columns. Other parameters are output in key=value format -- all types of dictionary entries with the exception, for now, of complex numbers are supported.

this -- type(Atoms), intent(inout)

Atoms object to print

xyzfile -- type(Inoutput), intent(inout)

Inoutput object to write to

comment -- character(*), optional, intent(in)

Comment line (line #2 of xyz file)

properties -- character(*), optional, intent(in)

Colon separated list of properties from this%data to be printed. If not specified, we print only the atomic positions, unless all_properties is true.

all_properties -- logical, optional, intent(in)

Should we print all properties (default is false)

human_readable -- logical, optional, intent(in)

If set to true, pretty-print table of atomic properties.

real_format -- optional, intent(in),

character(len=*) or character(*)

mask -- logical, optional, intent(in), dimension(:)

xyzfilename -- character(*), intent(in)

print_cfg interface