Every developer is welcome to mention here its current projects for ABINIT6. Ideally, this should be updated at each merge.
| Name of developer (or branch) |
Current projects |
|---|---|
| amadon | DMFT |
| anglade | |
| aromero | string method (end April) + metadynamics (mid July) ( with X Gonze). VdW corrections from Wannier functions (end April) (with C. Espejo and X Gonze). VdW functionals (with Y. Pouillon, X Gonze, C. Espejo). Genetic algoritms in crystals (mid July) (with X Gonze) |
| beuken | test farm |
| bottin | band-FFT parallelism ; PAW parallelism over atoms (with M. Torrent) ; LOBPCG+SCALAPACK ; RMM-DIIS (with G. Zerah) ; core-level XPS ; PAW+SIC |
| boulange | temperature-dependence of the gap |
| bousquet | (see delaney) |
| bruneval | RPA total energies for solids from the GW code |
| caliste | modularisation of symmetry+kpoints ; modularisation of geometry optim. and moldyn; v_sim |
| cespejo |
vdW from Silvestrelli's method; vdW-DF. |
| cote | renaming of the input variables |
| dadams | UJ determination |
| dapieve | Raman : spin-dependence and GGA |
| delaney | zeeman field ; Berry phase + finite electric field in the non-collinear case |
| deutsch | BigDFT (wavelets); abilint ; S_GPU library+codelets for GPU implementation |
| franco |
Geometry optimization |
| gmatteo(-training) | * PAW+GW (new treatment of the exchange part based on compensation charges, similar to the EXX implementation of Vasp) * Bethe-Salpeter (mid-May) * FFTW3 interface (DONE), modularisation of FFT routines (SG library), * Wrappers for BLAS, Lapack, Scalapack * Classification of e-bands based on Group Theory (mid-May) * Modularization of the MPI wrappers (new module m_xmpi providing generic interfaces) * Bloch-state-based interpolation. See PRB 80, 235126 (2009) |
| gonze(-training) | string method + metadynamics (with A Romero) ; geometry optimization (with franco) ; meta-GGA (with lherbier+micael) ; test system maintenance |
| jacques | Generation of PAW atomic datasets |
| jollet | prediction of WF from one DM step to the other |
| jomard |
electron-positron 2-component DFT (with M. Torrent) |
| jzwanzig |
magnetization; finite magnetic field; chemical shielding; making polarization and finite electric field compatible with nsppol 2 and with nspinor 2 (so also PAW spin orbit coupling) |
| leroux |
Raman : parallelism |
| lherbier | meta-GGA |
| mancini | Calculation of density (recursion) by GPU |
| micael | meta-GGA |
| mverstra | |
| pouillon | vdW-DF; build system modularization (core + fallbacks + doc + tests). |
| rangel | generalize Wannier90 interface to spin polarization, spinors and 1 k-point cases. |
| stankovski | Vertex corrections, GW total energy, GW space-time transforms |
| torrent | * PAW + DFPT (insulator+LDA ready but still under debugging; metals before summer) * Electron-positron 2-component DFT (with G. Jomard. It's finished but want to wait for a paper before communicate about it) * PAW parallelism over atoms (with F. Bottin; half of the work is done; to be finalize in 2011) * GPU and NL operator (in collaboration with computer scientists. started in august 10) * Parallelization over images of the cell |
| waroquiers | Different treatments of the Coulomb interaction |
ABINITv6.12.3 Production release
