One Body Density Matrices batched driver integration #3622
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Some rebase damage. Will reopen when fixed. |
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Actually found uniform_grid integrator path broken, now that is fixed as well. |
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Very interested to see the python fix included. Possibly all the deterministic errors from nitrogen & sulfur are due to this. |
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I think my fix only deals with detection of python packages. |
will use in SpinDensityNew soon
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ye-luo
requested changes
Nov 22, 2021
src/Estimators/EstimatorInput.h
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| #define QMCPLUSPLUS_ESIMATORINPUT_H | ||
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| #include <string> | ||
| #include <any> |
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<any> should be handled by InputSection.h. Not the case?
| @@ -76,6 +77,7 @@ class MCPopulation | |||
| TrialWaveFunction* trial_wf_; | |||
| ParticleSet* elec_particle_set_; | |||
| QMCHamiltonian* hamiltonian_; | |||
| WaveFunctionFactory* wf_factory_; | |||
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Could you add a FIXME comment that all the pointer should be related with reference.
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I don't feel great about the wf_factory in MCPopulation either but that is the only object that seemed to have the correct lifetime. |
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Start testing in-house |
ye-luo
approved these changes
Nov 23, 2021
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Proposed changes
Integration of One Body Density Matrices with unified driver.
Fix of SpinDensityNew test so corner = 0,0,0 which is what was used for reference.
Fix so that the found python will actually be used to check for installed python packages.
in the context of execute_process it is quite likely that the
#!/usr/bin/env python3in the test_import.py script will not use the intended and found python. This causes issues with conda and spack installed packages.Obviously find_package(Python3) must find your intended python.
Factor our handling of center and corner parameters in estimator input.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Leconte
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.