Mark Dewing
Mark Dewing
Attached code segfaults Command is ``` omnitrace \ --verbose \ -E 'cqmc::engine::LMYEngine::get_param' \ -E 'qmcplusplus::SlaterDetBuilder::createMSDFast' \ -E 'qmcplusplus::SoaCartesianTensor::SoaCartesianTensor' \ -E 'qmcplusplus::SpaceGrid::initialize_rectilinear' \ -o qmcpack.inst -- ./bin/qmcpack ``` Backtrace is ```...
Sometimes no eigenvalue is found from the mapping (filter and sort), which leads the code to select the first eigenvalue returned from the solver, which often sends the optimizer parameters...
This implements the cusp correction scheme of Manten and Lüchow ( J. Chem. Phys. 115, 5362–5366 (2001) https://doi.org/10.1063/1.1394757 ). The existing cusp correction scheme in QMCPACK is based on correcting...
In the case with a restricted Hartree-Fock (RHF) wavefunction, the up and down spins have the same set of MO coefficients (and the same rotation matrix parameters). If the total...
Running Ubuntu 20.04 with kernel 5.8.0-48-generic. GPU is Vega 56. ROCm is 4.1. To be clear, the issue is that the debugger does not issue a warning message as to...
For large integrals and using parallel evaluation, the memory usage for the array of regions to evaluate becomes a limiting factor, before the size of the heap becomes an issue....
We would like the linear optimizer to scale to a large number of parameters. Generally the more parameters there are in the optimized wavefunction, the more accurate the wavefunction. This...
This was brought up in the miniqmc meeting, and I'm putting it here to organize further discussion. Currently, testing for correctness is done by comparing against a reference implementation for...
It feels like there are too many layers to the spline code (especially the allocation). I think this is a result of the impedance mismatch between C and C++, and...
The evaluation of splines is nested - one loop over blocks of splines, and an inner loop over the splines in that block. I think this was done to experiment...