Comments (6)
lkwagner
commented on September 4, 2024
Actually this is basically done. The only thing is that some of our objects are not perfectly picklable due to some lambda functions. So if that could be cleaned up then it would just work.
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willwheelera
commented on September 4, 2024
ok great, I can go through and change the lambda functions. By "done", do you mean there's a built-in python object that we can use as the "client" in our current structure? Like client=ThreadPoolExecutor(max_workers=2)?
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lkwagner
commented on September 4, 2024
yeah you can use an executor for the client, at least in principle.
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lkwagner
commented on September 4, 2024
I think this will not work unless we remove the lambda function definitions from the objects: Some are overused; for example, there is a lot of repeated code in this get_wrapphase business.
../pyqmc/ewald.py: self.ee_const = lambda ne: ne * (ne - 1) / 2 * ijconst + ne * squareconst
../pyqmc/ewald.py: self.ei_const = lambda ne: -ne * i_sum * ijconst
../pyqmc/ewald.py: self.e_single = lambda ne: (ne - 1) * ijconst - i_sum * ijconst + squareconst
../pyqmc/ewald.py: rs = lambda ne: (3 / (4 * np.pi) / (ne * cellvolume)) ** (1 / 3)
../pyqmc/ewald.py: xc_correction = lambda ne: cexc / rs(ne)
../pyqmc/jastrowspin.py: a_value = list(map(lambda x: x.value(rvec, r), self.a_basis))
../pyqmc/jastrowspin.py: b_value = list(map(lambda x: x.value(rvec, r), self.b_basis[1:]))
../pyqmc/multislater.py: self.get_phase = (lambda x: x / np.abs(x)) if self.iscomplex else np.sign
../pyqmc/multislaterpbc.py: self.get_phase = lambda x: x / np.abs(x)
../pyqmc/multislaterpbc.py: self.get_wrapphase = lambda x: np.exp(1j * x)
../pyqmc/multislaterpbc.py: self.get_wrapphase = lambda x: (-1) ** np.round(x / np.pi)
../pyqmc/obdm.py: self.get_wrapphase = lambda x: np.exp(1j * x)
../pyqmc/obdm.py: self.get_wrapphase = lambda x: (-1) ** np.round(x / np.pi)
../pyqmc/slater.py: self.get_phase = lambda x: x / np.abs(x)
../pyqmc/slater.py: self.get_wrapphase = lambda x: np.exp(1j * x)
../pyqmc/slater.py: self.get_wrapphase = lambda x: (-1) ** np.round(x / np.pi)
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willwheelera
commented on September 4, 2024
yup i've already started a branch to work on cleaning those out. I was having an issue with the ewald test, I'll submit a PR when I get it worked out
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lkwagner
commented on September 4, 2024
It looks like the pull request #190 fixed this issue. Marking resolved.
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Related Issues (20)
- J3.py has no testvalue_many attribute HOT 1
- Broken documentation
- [Question] Run VMC starting from CISD wavefunctions HOT 8
- Documentation error HOT 1
- New timestep algorithm? HOT 1
- compute variance
- Implement ensemble excited state optimization from Entwistle et al HOT 1
- distance function dist_i is confusing HOT 1
- Implement orbital evaluation HOT 3
- Conditional wave function package
- Unexpected kpts property generated by RKS() leading to UnboundLocalError in determinant_tools.py
- Abstract Base Classes for better documentation
- Attribute error in PeriodicConfigs object HOT 2
- Significant increase in energy with wavefunction optimization HOT 5
- Support batch optimization in linemin HOT 1
- sample_many should take a dictionary
- a problem with 3-body Jastrow factor HOT 3
- GeminalJastrow missing testvalue_many
- ThreeBodyJastrow missing testvalue_many
- Question Regarding T-Moves Implementation in PyQMC HOT 4
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