Mark Dewing
Mark Dewing
It would be nice to modify the names captured in the holes. For example, i was trying to change the pattern of some C++ member variables, from `variable_name_` to `m_variable_name`....
Around line 190 in tmpRadixSort5.h, there is an update to shared variable `ibs`, which is the control variable in a while loop. It appears the update to `ibs` is not...
This is useful for profiling extension modules and Cython. Support for Numba is coming (need to resolve the JIT addresses) Filter out native code frames inside the Python library. Eventually...
A collection of issues and narrative saga related to orbital rotation. ### Related issues See #3564 on getting the variational parameter indices correct (still not fixed). #2023 is vague (no...
This implements option 3 in https://github.com/QMCPACK/qmcpack/issues/3983#issuecomment-1197380631 It maintains global rotation parameters instead of a history list. The call to resetParameters does 1. Compute the change in parameters from the old...
This implements option 2 in https://github.com/QMCPACK/qmcpack/issues/3983#issuecomment-1197380631 It saves a history of applied rotations. One purpose of this PR is allow others to test orbital rotation (@anbenali ). Variational parameters can...
This issue is exploration into accelerating the eigensolver part of the linear method. See #3633 for the umbrella issue with scaling the linear method with respect to the number of...
Convert WF optimizers to use input handling similar to VMCDriverInput. This will separate XML processing from the classes that use the input parameters.
In #3873, this issue was raised and deferred to a future change. In QMCCostFunctionBatched checkConfigurations and correlatedSampling, the number of samples is divided by the number of crowds, then by...
Replaces #4146 and #4147 Includes the changes in OptimizableObject and the wavefunction optimization API changes. The PR isn't intended to be checked in. The intent to update the previous prototypes...