Feature: Space group symmetry for EXX based on LibRI v0.2.1.0#5063
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mohanchen merged 16 commits intodeepmodeling:developfrom Sep 11, 2024
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Feature: Space group symmetry for EXX based on LibRI v0.2.1.0#5063mohanchen merged 16 commits intodeepmodeling:developfrom
mohanchen merged 16 commits intodeepmodeling:developfrom
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I changed the previous irreducible k-points to their equivalent ones to ensure they are originally generated by MP sampling rather than their rotation. If not doing this, the symmetry operation from IBZ-k-point to the original k-point may not be a true symmetry operation of the BvK supercell, which will lead to wrong Hexx(R)s. |
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source/module_ri/module_exx_symmetry/irreducible_sector_bvk.cpp
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enable time-reversal symmetry fix: unify row-continous fix bug and add tests find irreducible atompair real space Hamiltonian rotation new algorithm to find irreducible sector fix wrong O-lattice in M matrix's phase factor H(R) rotation: parallel ver. irreducible sector stars; type name refactor useful test for Hexx new algorithm to find irreducible sector small fix of generative algorithm
refactor and delete useless code fix D(k) rotation
fix energy when cal_force/stress=1 add parameter exx_symmetry_realspace fix gmatrix_convert
fix a symmetry bug fix default value rebase develop and small fix refactor rotation funcs pointer-type interface for rotation funcs
fix:ensure the ibz-kpoints are original k-points fix after rebase 0730
update toolchain to LibRI v0.2.1.0
mohanchen
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fix #2881
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