libPSML User Guide

We provide a companion library to the PSML format, libPSML, that provides transparent parsing and data extraction from PSML files, as well as basic editing and data conversion capabilities.

The library is built around a data structure of type ps_t that maps the information in a PSML file. Instances of this structure are populated by PSML parsers, processed by intermediate utility programs, and used as handles for information retrieval by client codes through accessor routines. The library provides, in essence:

A routine to parse a PSML file and produce a ps object of type ps_t.
A routine to dump the information in a ps object to a PSML file.
Accessor routines to extract information from ps objects.
Some setter routines to insert specific blocks of information into ps objects. These might be used by intermediate processors or by high-level parsers.

The library is written in modern Fortran and provides a high-level Fortran interface. A C/C++ interface is in preparation.

The basic modus operandi is to parse a PSML file, storing the information in an abstract handle ps_t, and then to query the handle to extract the relevant data.

use m_psml

type(psml_t) :: ps
call psml_reader("input.psml",ps,debug=.false.)
...
! Set up a grid of our own choosing
npts = 400; delta = 0.01  
allocate(r(npts))
do ir = 1, npts
   r(ir) = (ir-1)*delta
enddo

! Query existing potentials and get values
call ps_Potential_Filter(ps,set=SET_SREL,indexes=idx,number=npots)
do i = 1, npots
   call ps_Potential_Get(ps,idx(i),l=l,n=n,rc=rc)
   ...
   do ir = 1, npts
      val = ps_Potential_Value(ps,idx(i),r(ir))
      ...
   enddo
enddo
...
call ps_destroy(ps)

Overview