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专业: 凝聚态物性 II ：电子结构

[交流] 【分享】elk-1.1.4 已有8人参与

elk-1.1.4
-message passing interface (MPI) parallel runs now available; scalable to hundreds of cores across a cluster; can also be used as hybrid OpenMP+MPI parallelism for maximum efficiency; with thanks to Bhagawan Sahu for help with testing; see manual for compilation and running instructions
-S. Sharma added susceptibility tensor for non-linear optical second-harmonic generation (SHG); see example 'GaAs-NLO' for details
-added spin-orbit correction to momentum matrix elements; affects linear and non-linear optics
-optical calculations now work in combination with spin-spirals
-updated interface to version 1.0 of the ETSF exchange-correlation library, libxc; thanks to M. Marques and T. McQueen for assistance
-fixed bug spotted by T. McQueen involving using multiple tasks in conjunction with 'primcell=.true.'
-A. Kozhevnikov fixed bug in 'xc_pwca.f90'
-A. Kozhevnikov also fixed serious bug in 'getevecfv.f90'
-F. Cricchio changed the order of lattice vector angles in 'spacegroup' utility to 'bc, ac, ab' which corresponds to the convention alpha, beta, gamma
-removed scissor correction from eigenvalue solver; now it is used, as before, only in optics calculations
-T. McQueen suggested an improvement to the routine which generates the path in reciprocal space for bandstructure plots, 'connect.f90', which has been implemented
-fixed problem with XCrysDen Fermi surface plots, spotted by FC
-various optimisations and simplifications
Notes for developers
-arguments to 'zpotcoul' have changed in anticipation of linear-response phonons; should now be called in conjunction with 'genzvclmt'
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主要更新：加入mpi并行，non-linear optical second-harmonic generation (SHG)，更新了libxc的接口以兼容新版libxc。

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