Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add deterministic tests for excited state promotion #1690

Merged
merged 3 commits into from
Jul 2, 2019
Merged

Add deterministic tests for excited state promotion #1690

merged 3 commits into from
Jul 2, 2019

Conversation

Hyeondeok-Shin
Copy link
Contributor

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

@qmc-robot
Copy link

Can one of the maintainers verify this patch?

@prckent
Copy link
Contributor

prckent commented Jul 2, 2019

Thanks. Important to get some coverage of this functionality.

  • Do we have integration tests for these? EDIT: This PR adds short tests. Excellent.
  • (General point) When creating tests we should think about the code coverage. In this case a DMC test is not strictly necessary since the QMC drivers have no idea whether they are running a ground or excited state calculation. i.e. VMC should be enough. For some properties there might be a case to make that the DMC is more sensitive to mistakes in the wavefunction and hence a test is worthwhile. Now that we have them we should keep them.

@prckent prckent changed the title Add deterministic tests for excited state Add deterministic and statistical tests for excited state Jul 2, 2019
@prckent
Copy link
Contributor

prckent commented Jul 2, 2019

Changed the PR name to be more accurate. This is important for writing the changelog.

@prckent
Copy link
Contributor

prckent commented Jul 2, 2019

OK to test

@prckent
Copy link
Contributor

prckent commented Jul 2, 2019

Approving. At this point the CPU CI runs have passed, indicating that the CMakeLists.txt is not broken.

@prckent prckent self-requested a review July 2, 2019 15:14
@ye-luo
Copy link
Contributor

ye-luo commented Jul 2, 2019

@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.

@prckent prckent changed the title Add deterministic and statistical tests for excited state Add deterministic tests for excited state promotion Jul 2, 2019
@prckent prckent merged commit 1211c56 into QMCPACK:develop Jul 2, 2019
This pull request was closed.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

4 participants