lp:~bguster/+junk/mgga
- Get this branch:
- bzr branch lp:~bguster/+junk/mgga
Branch information
- Owner:
- bguster
- Status:
- Development
Recent revisions
- 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
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. - 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.
Branch metadata
- Branch format:
- Branch format 7
- Repository format:
- Bazaar repository format 2a (needs bzr 1.16 or later)