Created by Alberto Garcia and last modified

This branch implements an interface to the libPSML library (http://launchpad.net/libpsml) to process pseudopotential files in the PSML format.

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Siesta Pseudos and Bases

Recent revisions

608. By Alberto Garcia

Provide an example arch.make for the ESL bundle

607. By Alberto Garcia

Enable GRID_SP option, and enhance configurability of arch.make

* The 1d FFT package (in Src/m_fft_gpfa.F) has been enhanced to
  provide single-precision interfaces. This, coupled with the use of
  libgridxc versions >= 0.9.3, will enable the use of single-precision
  grid arrays (with the compilation preprocessing option -DGRID_SP).
  Due to name clashes with an internal libgridxc module, the actual
  fft module has been renamed to gpfa_fft.

* The new interfaces in the gpfa_fft wrapper module in m_fft_gpfa
  apparently lead to more stringent compiler checks of the structure
  of passed arrays in client code. Hence, some changes have had to be
  made in a few routines. Some of them involve the use of
  c_loc/c_f_pointer functionality from the iso_c_binding module, and
  some others simply involve the explicit specification of array

* The new arch.make structure, with more configurability, has been
  extended to the GRID_SP case, and documented more fully. Now there
  are better examples (Obj/gfortran-config.make and
  Obj/gfortran-multiconfig.make). The latter should be used with
  modern (Gitlab-released) versions of libgridxc. The only difference
  boils down to the internal structure of the libgridxc installation

606. By Alberto Garcia

Sync to trunk-778

605. By Alberto Garcia

Sync to trunk-776 (notably nc/soc wavefunction support)

604. By Alberto Garcia

Sync to trunk-760: Fix allocation for Bessel orbitals

603. By Alberto Garcia

Sync to trunk-759 (streamline use of bsc-cellxc)

602. By Alberto Garcia

Sync to trunk-758 (kb projs block; n pol fix)

601. By Alberto Garcia

Fix for corner case in 'n' assingment for polarization orbital

Fall back to checking the valence ground state quantum numbers.

600. By Alberto Garcia

Sync to trunk-756 (pol orbs; spin options logic; eta vals in TS/TBT...)

* More robust logic for detection of the proper 'n' quantum number for
  polarization orbitals.

* More robust logic for the determination of the number of KB
  projectors per l.

599. By Alberto Garcia

Sync to trunk-755

(Note that full F2003 compliance is still pending for this branch's new code)

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