mirror of https://github.com/abinit/abinit.git
76 lines
3.4 KiB
Markdown
76 lines
3.4 KiB
Markdown
---
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authors: XG
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---
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# ABINIT package: context of development
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The Corning code for electronic structure calculations began
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to be developed in the late eighties by D.C. Allan, Corning Inc.
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The fundamental algorithm of this code, the band-by-band
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conjugate gradient algorithm, was proposed by M.P. Teter, M. Payne
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and D.C.Allan, and described thoroughly in the review paper [[cite:Payne1992]]
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where other references can be found.
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It was written in Fortran 77. Some technical features
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were: a plane-wave representation of wavefunctions, use of
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pseudopotentials, local-density approximation (LDA) within
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the Density-Functional Theory (DFT).
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In July 1990, X. Gonze joined Cornell University, where
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M.P.Teter was professor. Building upon the Corning code, the Respfn
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(Response Function code) was written. See [[cite:Gonze1997a]]
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for a complete description of the algorithms. While the Corning and
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Respfn code were consistent at the end of X. Gonze stay
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in Cornell University (in september 1992),
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they began to diverge afterwards. Corning Inc. had
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agreed to allow further development based on the version 920813
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in Louvain-la-Neuve. Some features of Respfn were
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developed by J.-C. Charlier and C. Lee both before the separation
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of codes as well as after it.
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In 1993 Corning Inc. agreed with Biosym Inc. that the Corning code,
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renamed *Plane_Wave*, would be commercialized by Biosym Inc.
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In 1995, Biosym Inc. merged with MSI (Molecular Simulation Inc.),
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and shortly afterwards, the decision was taken by MSI not to
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continue the development of the *Plane_Wave* code.
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In 1996, D.C. Allan and X. Gonze explored the possibility to write
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a new code, that should not be commercialized, but rendered
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available to the scientific community as a freeware. It would be written
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in Fortran 90, would include parallel features, would be based
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on a SCF (Self-Consistency Field) algorithm. Its writing would
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be facilitated by the availability of the
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Respfn codes and Corning 920813 codes, as well as later
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developments of the Corning code (then renamed *Plane_Wave*),
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excluding the features developed by Biosym computer scientists,
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or tightly bound with Biosym proprietary features.
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The project was first named DFT2000, but the name ABINIT was definitely
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adopted in September 1998. Version 1.9 of ABINIT was made available
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in March 1999 to beta testers (for some it was done a bit earlier),
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outside Louvain-la-Neuve or Corning. It had only "ground-state" features.
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Version 2.0 was released in July 1999. The possibility to compute
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response-functions (phonons, Born effective charges, dielectric constant)
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was available.
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Version 3.0, the first version to be proposed
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on the Web under GNU GPL licence,
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has features that considerably improve upon the existing
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Respfn and the 920813 version of Corning (or even the latest available
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version of *Plane_Wave*), i.e. much faster, better parallelisation ...
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ABINIT v3.0 was made available in December 2000.
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An advisory commitee was set up in June 2000, and served
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for the whole lifetime of the version 3.
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Version 4.0 was delivered after the first international ABINIT
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developer workshop, in January 2003, with a renewed advisory committee,
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and the aim to bridge the speed gap with respect to other plane-wave
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based first-principles codes: PAW, parallel FFT, better geometry
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optimization, better molecular dynamics.
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The second international ABINIT workshop, in May 2005 was held in Paris.
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Version 5.0 was delivered in Autumn 2005, with a completely renewed
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build system.
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