108 postw90 opt fix #153
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108 postw90 opt fix #153
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added 30 commits
February 24, 2017 21:40
…e keywords as variable names)
…et_imfgh_klist`, see also ponweist/Wannier90-PRACE#1.
…5 blas interface (gemm)
Currently, Wannier90 spends the useless memory in some parts, especially in the parallel run. For this reason, for considering systems with large number of k points and bands, it might lead to memory error. In addition to this, there are some points in which memory is used uselessly and they are also related to the parallelisation of both core parts (wannierization and disentanglement) and post-processing parts. Although I have my working parallel version of Wannier90, I will make an effort to apply, if any, the difference to the already-committed version. H. Lee
There seems to be a bug in the subroutine get_gauge_overlap_matrix in get_oper.F90. Since the first dimension of eigval is num_bands, in the argument of call utility_zgemmm eigval(:,ik_a) should be eigval(wm_a:wm_a+ns_a-1,ik_a). H. Lee
Update get_oper.F90
…nnier90 into 108_POSTW90OPT_FIX Merge upstream changes
Update postw90_common.F90
…nnier90 into 108_POSTW90OPT_FIX merge from upstream
giovannipizzi
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Dec 22, 2017
manxkim
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Jan 10, 2021
…_POSTW90OPT_FIX 108 postw90 opt fix
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This merges in the parallel performance improvements to postw90. This closes #113