This release incorporates support for trial wavefunctions from Quantum ESPRESSO 7.0 and adds GPAW support for the first time. Non-local pseudopotential derivatives are fully supported in the optimizer and recommended in standard calculations.
Numerous minor bug fixes, test and installation improvements have been made. Behind the scenes updates include maturation of the OpenMP target offload implementation and the batched drivers, a partial implementation of fast force calculations, and ongoing modernization of the code. This is a recommended release for all users.
- Support for Quantum ESPRESSO (QE) 7.0 #3683
- Support for GPAW and GPAW to QMCPACK converter #3490
- use_nonlocalpp_deriv is fully supported and preferred in optimization #3785 and others.
- Save and restore of variational parameters during optimization #3640
- Twist attribute takes precedence over twistnum. Twist is preferred specification. #3799
- Fixed inconsistent twist directions between electron gas and spline wavefunctions #1386
- Fixed reported Madelung constant in CoulombPBCAA #3806
- More robust computation of reference ion-ion Coulomb energy #3763
- Expanded test set, including more coverage of plane-wave basis sets and complex molecules #3105, #3822
- More consistent python invocations #3680
- Builds with OpenMP disabled (QMC_OMP=0) again supported #3723
- Modernization of HDF5 usage e.g. #3705
- Minimum supported Intel classic compiler version is 19.1. #3747
- Various minor bug fixes and ongoing code cleanup.
- Nexus: Add --user $USER to squeue command #3796
- Nexus: Add Example and tests for qdens-radial tool #3676
- Nexus: Add Lowdin example #3666
- Nexus: Fixed Nexus 'install' target #3720
- Nexus: Harden Nexus excitation checks #3729
- Nexus: Small fix to excitation checks #3701
- Nexus: Faster configuration time #3706