subroutine grid_create (record)
implicit double precision (a-h,o-z)
record should be supplied,
and will be used in subsequent
subroutine calls as a handle for this object.
In the MOLPRO context, record will be a standard file record
of the form record.file.
Any previous grid referred to by the same handle is
destroyed.
Grid parameters will be copied from the most recently-used existing grid object if it exists; otherwise, the defaults listed below are used.
c.. defaults
data idftnr_default /20,25,25,30/
data lmin_default /3,5,5,7/
data lmax_default /53,53,53,53/
c.. defaults
call grid_set_accuracy (record,1d-5)
call grid_set_radial (record,'LOG',3,1.0d0,idftnr_default,0d0)
call grid_set_angular (record,'LEBEDEV',lmin_default,
> lmax_default,0.0d0,0.0d0)
call grid_set_voronoi (record,10,2)
call grid_set_type (record,1)
call grid_set_gradient (record,1)
call grid_set_save(record,.true.)
call grid_set_symmetry(record,nsk.gt.1)