This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.
- Improved population control during DMC equilibration. Reduces variance on larger runs.
- Bugfix: Real valued wavefunction GPU code gave incorrect result for some non-gamma twists that could be made real, e.g. X point. Complex code (QMC_COMPLEX=1) was always correct.
- All particle move VMC and DMC algorithms enabled, tests added.
- Reptation Monte Carlo (RMC) enabled, tests added.
- Significantly improved AFQMC implementation.
- Added NiO based VMC and DMC performance tests and description in manual. Wavefunction files accessed via QMC_DATA.
- Added DMC tests with locality and t-moves approximations.
- Added AFQMC tests.
- Added test of real space QMC restart capabilities.
- Added tests for several estimators.
- Added unit test for DMC walker propagation, effective core potentials, and OhmmsPETE.
- To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0).
- Fixed mixed precision Ceperley force evaluation.
- Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough.
- Tests that rely on non-standard python modules that are not available are skipped.
- Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius.
- Bugfix: Prevent users from adding correlation terms on non-existing electron pairs, e.g. up-down correlation terms when only up-spin particles are present.
- Support for measuring test coverage and performing coverage runs with cmake and ctest.
- Support for GCC7 and IBM XL (non Blue Gene) compiler.
- Support selecting GPU microarchitecture via -DCUDA_ARCH=sm_35(default).
- SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs).
- Significantly updated optimizer description in manual, including excited state optimization.
- Added description of using Intel MKL with non-Intel compilers in manual.
- Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard.
- Updated labs with correct pseudopotentials, basis set files.
- Many updated error messages and warnings.
- AFQMC without MKL will fail, e.g. short-afqmc-N2_vdz-4-1 test fails.
- Improved selection algorithm to obtain optimally tiled supercells.
- Support for parallel pw2qmcpack workflows.
- Support for HPC resources at the Leibniz Supercomputing Center.
- Better consistency checks for the Structure class.
- Bugfix: forbid job bundling for simulations that depend on each other.
- Bugfix: correctly select low spin polarization in primitive and tiled (net_spin=”low” option).