Quantum chemistry and solid state physics software package - cp2k/src/hfx_admm_utils.F at 216c22dd7a8bb114f745589fbc248c69908fc4e8 · cp2k/cp2k
3. 于是我考虑使用GAPW+全电子基组进行计算，我在BSE上找到了想要元素的基组def2svp (cp2k格式)，在...
嗯嗯，这个cp2k确实挺乱的,好多奇怪的地方，例如我用pbe算band和pdos，fermi能直接差了1-2eV,不知道...
56 changes: 56 additions & 0 deletions 56 src/input_cp2k_hfx.F Original file line numberDiff line numberDiff line change @@ -537,6 +537,62 @@ SUBROUTINE create_hf_ri_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, ...
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