Merge QE-7.3.1 #60
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Merge QE-7.3.1 #60
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Minor cuda cleaning See merge request QEF/q-e!2190
[skip ci]
- tab renamed to tab_beta - device variable tab_d deleted, replaced by ACC variable tab_beta
typo (vaklue -> value) See merge request QEF/q-e!2192
pw2wannier90: k-point parallelization See merge request QEF/q-e!2191
bugfix hp_symdnsq, and polished examples See merge request QEF/q-e!2194
…d but not yet used)
Meta-GGA starting potential for LSDA Closes #626 See merge request QEF/q-e!2195
[skip-CI] Ooops ... See merge request QEF/q-e!2196
[skip-CI] Yet another bug introduced yesterday See merge request QEF/q-e!2197
Fix annoying, non-existing test failure See merge request QEF/q-e!2198
* support collinear spin when `atom_proj = .true.` * check array allocation errors
Apply S operator to pseudo wavefunctions |phi> from USPP, when these |phi>s are not orthonormalized betwen themselves. Then the projection coefficients are computed by <psi|S|phi>.
This allows reducing the realspace grid shape according to user-provided input. Previously it was hard-coded as 2.
fortran source and documentation tex files
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@simonpintarelli @gsavva |
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cscs-ci run default |
Still unsure this is the way to go. more tests to be done
toxa81
commented
Jun 17, 2024
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cscs-ci run default |
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apparently the master branch of nlcglib was removed here |
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@toxa81 are we good to merge this? edit: h2o_koopmans runs fine in serial in this PR: #57 |
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