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AroundPeking
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LibRPA
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Build and run unittest with Intel oneAPI
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feat: add use_pyatb parameter
Documentation
#72:
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fix: use rcut for volumn in 2d
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fix: use rcut for volumn in 2d
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enable output_energy_qp and output_Wc_Rf_mat (unshrinked) in task=g0w…
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enable output_energy_qp and output_Wc_Rf_mat (unshrinked) in task=g0w…
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fix: 2d dielectric integrand
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fix: 2d dielectric integrand
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add: use_2d_dielectric to set 2d head wing
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add: use_2d_dielectric to set 2d head wing
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add: 2d head wing
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add: 2d head wing
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fix: Vq in exx_band
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fix: Vq in exx_band
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feat: add use_shrink_chi to speed up shrinkage
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feat: add use_shrink_chi to speed up shrinkage
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Merge branch 'merge_qsgw' of github.com:AroundPeking/LibRPA into merg…
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Merge branch 'merge_qsgw' of github.com:AroundPeking/LibRPA into merg…
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Merge gpu calculation for rpa and wc
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#69:
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Merge gpu calculation for rpa and wc
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refactor: optimize descriptor of wing for gpu
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refactor: optimize descriptor of wing for gpu
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feat: add dft and exx bandgap besides gw bandgap
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feat: add dft and exx bandgap besides gw bandgap
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feat: add use_fullcoul_exx to calculate exx by full Coulomb, to test …
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