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Add deterministic tests for excited state promotion #1690
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Can one of the maintainers verify this patch? |
Thanks. Important to get some coverage of this functionality.
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Changed the PR name to be more accurate. This is important for writing the changelog. |
OK to test |
Approving. At this point the CPU CI runs have passed, indicating that the CMakeLists.txt is not broken. |
@prckent There are no statistical tests in this PR. @Hyeondeok-Shin commented on the #1691 that these tests will be added in 1-2 days. |
This is a part of the complete test list #1061 and may relevant to #740.
Deterministic tests for the excited state are added to diamondC_1x1x1_pp and diamondC_2x1x1_pp testset. VMC & DMC tests are added and an electron at Gamma point is promoted.
This test will provide a simple and quick statistical test for the excited state for a solid system.
References are generated in Intel Xeon with gcc 6.2.0 and tests were passed with intel19 and clang 7.0 compiler.
Tolerances for the mixed precision are preliminary set as the values for the ground state, and they will be adjusted after checking CDash if it is needed.
Hyeondeok Shin