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Additional tests should be implemented. #7

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kousuke-nakano opened this issue Apr 25, 2023 · 3 comments

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kousuke-nakano commented Apr 25, 2023

Additional tests should be implemented.

kousuke-nakano self-assigned this

kousuke-nakano added the enhancement label

kousuke-nakano mentioned this issue

Additional tests are implemented. #34

Merged

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kousuke-nakano commented May 8, 2023

Implemented:

LRDMC

LRDMC with DLA (done)
LRDMC with T-move (done)
LRDMC with LA (done)
LRDMC with DLTM (done)

VMCopt

VMCopt with SR (jasopt) (done)
VMCopt with Lin (jasopt) (done)
VMCopt with SR (agpmat opt) (done)
VMCopt with Lin (agpmat opt) (done)

MD

MD (classical) by VMC (done)
MD (quantum) by VMC (done)

Collaborator Author

kousuke-nakano commented May 10, 2023

I found problems for the following tests:

Structure opt. by VMC. (gfortran and ifort are not consistent.)
MOs opt. by VMC. (gfortran and ifort are not consistent.)

which will be solved in the near future.

Collaborator Author

kousuke-nakano commented Sep 12, 2023

I am implementing tests for modules.

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