Implement CVC algorithm and enhance LR class#11
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commit bd40883 Author: maki49 <1579492865@qq.com> Date: Tue Sep 30 17:49:30 2025 +0800 remove timer and title commit ae7a76d Author: maki49 <1579492865@qq.com> Date: Fri Sep 26 21:15:49 2025 +0800 minimize the index access commit cb68103 Author: maki49 <1579492865@qq.com> Date: Fri Sep 26 21:03:58 2025 +0800 wait after each term to save memory commit 4793d3c Author: maki49 <1579492865@qq.com> Date: Wed Sep 24 13:57:26 2025 +0800 malloc_trim(0) commit 150b929 Author: maki49 <1579492865@qq.com> Date: Wed Sep 24 13:43:32 2025 +0800 fix: filter zero-tensors commit 3a773e4 Author: maki49 <1579492865@qq.com> Date: Tue Sep 23 21:27:58 2025 +0800 symmetry filter commit 811e6da Author: maki49 <1579492865@qq.com> Date: Tue Sep 23 21:27:22 2025 +0800 default cvc (only for test) commit 3f4b6b9 Author: maki49 <1579492865@qq.com> Date: Tue Sep 23 19:02:13 2025 +0800 omp parallel method 3 commit d91c80d Author: maki49 <1579492865@qq.com> Date: Tue Sep 23 17:31:38 2025 +0800 omp parallel method 2 commit 0a8a529 Author: maki49 <1579492865@qq.com> Date: Tue Sep 23 16:08:48 2025 +0800 fix omp bug commit e329128 Author: maki49 <1579492865@qq.com> Date: Sat Sep 20 16:58:40 2025 +0800 CVC (D-perspective) algorithm (draft) fix adding tensor maps fix compile problems commit d4f7320 Author: Minye Zhang <minyez.physchem@gmail.com> Date: Mon May 19 17:25:38 2025 +0200 remove redundant member variables
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Large irrelevant difference in ri/LRI.h and unittests/ri/Cell_Nearest-test.hpp. Maybe |
- construct C_mo on the fly to reduce memory consumption - rearrange order of multiply to avoid permute - use lapack in Csk_ao_mo_to_Cs_mo 2.add Hartree 3.add cell_nearest_direction - brute-force search nearest cell - handle the same nearest cell with direction judge 4.modify LR.h - temporarily cancel comm_map2 in LR.h since comm fails for large tensor
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Thanks for pointing out. I fixed it with |
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1.add cvc_mo algorithm
2.add physics class Hartree
3.add cell_nearest_direction fucntion
4.modify LR.h
Unit test is provided for point 3 and 4.