Parallel md1 - #7800
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Aug 11, 2026
| - **Description**: Number of different atom species in the calculation. | ||
| - **Default**: 0 | ||
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| ### replicate |
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suggest changing 'replicate' to 'cell_replica'
| tool_title.cpp | ||
| ylm.cpp | ||
| parallel_common.cpp | ||
| communication_domain.cpp |
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suggest changing the name to parallel_cell.cpp
| } // namespace | ||
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| TEST(NeighborSearchTest, TwoAtomsNeighbor) | ||
| TEST(NeighborSearchTest, MdCellTwoAtomsNeighbor) |
| #include "source_io/module_parameter/parameter.h" | ||
| #include "source_base/constants.h" | ||
| #include "source_base/formatter.h" | ||
| #include "source_base/global_variable.h" | ||
| #include "source_base/parallel_reduce.h" | ||
| #include "source_base/parallel_comm.h" | ||
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| #include <cmath> |
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we don't need these in this PR
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| // pelec should be initialized before these calculations | ||
| elecstate::init_scf(ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, | ||
| istep, PARAM.globalv.global_out_dir, PARAM.inp, this->pelec); | ||
| elecstate::init_scf(ucell, |
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we don't need to change the style in this PR
| } // end use_tensor | ||
| } // end ik | ||
| } // conv_esolver | ||
| } // end ik |
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we don' t need these in this PR
| const ModuleBase::matrix & get_scs() const { return scs; } | ||
| const Setup_DeePKS<TK> & get_deepks() const { return deepks; } | ||
| const Exx_NAO<TK> & get_exx_nao() const { return exx_nao; } | ||
| const Record_adj& get_RA() const |
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we don't need these modifications in this PR
mohanchen
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Features Needed
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August 11, 2026 16:07
added 10 commits
August 11, 2026 17:22
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