Restore deepks unit test in gamma-only case and make H_V_delta have full size of Hamiltonian in multi-k case #5785
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…D in deepks unit test instead of GlobalC::GridD
…or complete atom_pairs will cause time increase in multi-k cases.
…toms, thus reducing much time
…hbor atoms, thus reducing much time
ErjieWu
reviewed
Dec 31, 2024
mohanchen
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Jan 4, 2025
mohanchen
added
Refactor
Fisherd99
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to Fisherd99/abacus-BSE
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Mar 31, 2025
…ull size of Hamiltonian in multi-k case (deepmodeling#5785) * renew deepks unit test * renew deepks unit test * reduce deepks-unitest's dependence on other modules * fix the bug of "Couldn't find orbital files for descriptor" * fix bugs of read orbitals and init orb&ParaO * fix the bug of DMR ; change the names of files being compared * fix: calculate H_V_delta * fix : cal_H_V_delta for check_e_deltabands * fix : Add pointer for GridD in deepks operator. use Test_Deepks::GridD in deepks unit test instead of GlobalC::GridD * fix : modify deepks operator to support insert_pair in initilize_HR in multi-k * fix : undefined reference of test_hsolver_sdft when using mpiicpx and icpx * update intergrate test result. Note modification in deepks operator for complete atom_pairs will cause time increase in multi-k cases. * remove some useless code * remove nnr in deepks unittest * fix: cutoff for overlap_orb_alpha_ in deepks test * fix : psialpha ref of gamma only case , just change the order of neighour atoms * fix uninitilized nmax_total in unitcell; simplize cal_descriptor * restore deepks unit test in gamma-only case * modify STRU of SiO2 in deepks test to reduce the number of neighbor atoms, thus reducing much time * fix a bug when merge * fix : setup nonlocal for ucell * rename phialpha_ref.dat for multi-k * modify STRU of H2O_multik in deepks test to reduce the number of neighbor atoms, thus reducing much time * fix : add module paw dependence in deepks unittest * fix : rename descriptor file * fix : modify result.ref for SiO2. The privious modification don't change totaldes wrongly. * update CMakeLists.txt
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Linked Issue
Fix #5113
What's changed?
In the past time, multi-k keep same size of Hamiltonian as nonlocal operator. This is not accurate.
This modification will increase deepks calculation time for multi-k case. To reduce time, also modify some STRUs in integrate test s of deepks.