Kevin Gasperich
Kevin Gasperich
## Proposed changes fixes failing RMG converter tests ## What type(s) of changes does this code introduce? _Delete the items that do not apply_ - Bugfix ### Does this introduce...
If I'm reading it correctly, the [manual](https://github.com/QMCPACK/qmcpack/blob/8cc5bd018bfda3463d847ce8d21f65bdfd0d7638/docs/afqmc.rst?plain=1#L630-L632) does not agree with the behavior in [afqmctools](https://github.com/QMCPACK/qmcpack/blob/8cc5bd018bfda3463d847ce8d21f65bdfd0d7638/utils/afqmctools/afqmctools/hamiltonian/kpoint.py#L641-L663). The examples I've seen from the QE converter seem to be consistent with afqmctools. I...
Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes Adding call to simple device-side gemm in LCAO routines to avoid...
Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. ## Proposed changes - [x] add RMG to ppset known codes - [X] drive...
## Proposed changes Added a utility to convert pyscf h5 orbitals from spherical to Cartesian AO basis. I still need to check the normalization for the different shells, but all...
## Proposed changes Restructure `MultiDiracDeterminant::mw_accept_rejectMove` to handle all accepted moves together and all rejected moves together (minimize branching). A first pass through all walker moves is done to get a...
I mainly want to open an issue so that eventually I remember to look into this more. I don't have a lot of useful information yet. I'm running some calculations...
**Describe the bug** Pyscf UCAS wavefunctions are not supported by the PyscfToQmcpack converter. **To Reproduce** call `PyscfToQmcpack.savetoqmcpack` with a UCAS object (UCASCI or UCASSCF) **Expected behavior** generate hdf5 orbs and...