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A wrong DMC calculation with multideterminants wavefunctions #4766

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huangxxxxxxxx opened this issue Oct 11, 2023 · 0 comments
Open

A wrong DMC calculation with multideterminants wavefunctions #4766

huangxxxxxxxx opened this issue Oct 11, 2023 · 0 comments

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@huangxxxxxxxx
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Describe the bug
We generate a multideterminant wavefunction by GAMESS for N2 molucular, the optimization progress is successful, However, when we do DMC calculation, the energy of DMC is drop a few hartree. it is worth noting that the N2 molecular is at twice the equilibrium bond length.
input.zip

To Reproduce
Steps to reproduce the behavior:

  1. release version or git commit hash being built
  2. cmake command
  3. full program/test invocation command
  4. additional steps

Expected behavior
A clear and concise description of what you expected to happen.

System:

  • system name [e.g. fusiont5, summit]
  • modules loaded [e.g. output of module list]
  • other systems where this is reproducible [e.g. "my laptop", "none"]

Additional context
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