lp:siesta/psml-support

Created by Alberto Garcia on 2016-06-29 and last modified on 2019-09-10

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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bzr branch lp:siesta/psml-support
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Branch information

Owner:
Siesta Pseudos and Bases
Project:
Siesta
Status:
Development

Recent revisions

608. By Alberto Garcia on 2019-09-10

Provide an example arch.make for the ESL bundle

607. By Alberto Garcia on 2019-09-06

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
  bounds.

* 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
  directory.

606. By Alberto Garcia on 2019-09-02

Sync to trunk-778

605. By Alberto Garcia on 2019-09-02

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

604. By Alberto Garcia on 2019-02-13

Sync to trunk-760: Fix allocation for Bessel orbitals

603. By Alberto Garcia on 2019-02-13

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

602. By Alberto Garcia on 2019-02-12

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

601. By Alberto Garcia on 2019-02-05

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

Fall back to checking the valence ground state quantum numbers.

600. By Alberto Garcia on 2019-02-05

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 on 2019-01-12

Sync to trunk-755

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

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