optimize mem use for cpu-sharemem and gpu. #289
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jiangtong1000
commented
Jan 9, 2024
jiangtong1000
commented
- include chol_packed as share arrays
- optimize gpu memory usage, tested locally to find 15+GB mem reduced for a 5GB chol file
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That test failure isn't your problem, so this is safe to merge. |
fdmalone
reviewed
Jan 9, 2024
| @@ -48,7 +48,7 @@ class GenericRealChol(GenericBase): | |||
| Can be created by passing the one and two electron integrals directly. | |||
| """ | |||
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| def __init__(self, h1e, chol, ecore=0.0, verbose=False): | |||
| def __init__(self, h1e, chol, ecore=0.0, shmem=False, chol_packed=None, verbose=False): | |||
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My instinct tells me that this is a(n) (existing) design mistake and no logic should occur in the constructor. That is, the hamiltonian class should probably just be specialized for the different cases. However, this can be refactored in the future so shouldn't hold you back.
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thanks Fionn, good to know
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