v1.0.0

What's Changed

• Improve BLAS detection in configure for ARM
• Control of numerical accuracy to speed up calculations: auto switch to single precision
• Compiles with cray compiler
• Fixed bug in HPC implementation of Jastrow
• Improved FMAs in += statements
• Reduced number of mallocs and memsets
• Added some OpenMP on small functions becoming important with large numbers of threads

New Contributors

• @addman2 made their first contribution in #112

Full Changelog: v0.5.4...v1.0.0

v0.5.4-alpha

aligned_alloc has been replaced by posix_memalign for better portability.

v0.5.3-alpha

Spin-independent Jastrow

v0.5.2-alpha

Minor fixes in Jastrow

v0.5.1-alpha

Well checked:

• AOs
• MOs
• Cusp-fitting in MOs
• 1-, 2- and 3-body Jastrow in CHAMP's format

To be checked:

• Shermann-Morrison

v0.4.1-alpha

Well checked:

• AOs
• MOs
• Cusp-fitting in MOs
• 1- and 2-body Jastrow

To be checked:

• Shermann-Morrison
• 3-body Jastrow

v0.3.1-alpha

General

• Bug fixes
• qmckl_dgemm integration
• Documentation
• Added qmckl_mo_basis_select_mo
• Introduced Python API
• Make eN scaling nucleus-specific in Jastrow
• Cleaned VFC probes
• Accelerated AO: sparse AO contraction coefficients

Fortran

• Fortran interface for qmckl_last_error
• Fortran interface for Jastrow
• Moved qmckl_f.F90 into include

Configure

• Maintainer mode checks the presence of a dummy file
• Improve configure
• Add options for PGCC and PGF90 compilers
• Added --disable-doc to configure
• Make --with-openmp default
• Added --without-python

v0.2.1-alpha

• HPC Implementations of AOs and MOs
• GPU implementation started
• Python interface : make python-install
• Interfaced with TREXIO v2

What's Changed

• Moved the Shermann-Morrison tests out of org-mode by @scemama in #53
• Fix TREXIO installation in the Verificarlo workflow by @q-posev in #55
• Bug Fix : Adjugate4 by @v1j4y in #56
• Jastrow implementation via dgemm by @v1j4y in #57
• Test QMCkl with the latest TREXIO + MacOS CI by @q-posev in #58
• qmckl_compute_asymp_jasb_f to C by @GianFree in #59
• Fixes issue with ICC by @v1j4y in #61
• Fix test for drift. by @v1j4y in #63
• Fix bug in calculation of en_distance_rescaled_deriv_e. by @v1j4y in #64
• Reorder indices in tensors for Jastrow. by @v1j4y in #62
• Fix broken build by @q-posev in #68
• Fix test-build GitHub Action by @q-posev in #67
• Add FindQMCKL module for CMake by @q-posev in #69
• Jastrow c by @GianFree in #70
• Merge in-progress work of GPU ports by @PurplePachyderm in #72
• Jastrow hpc by @GianFree in #74
• Gpu add cublas with openMp for qmckl_compute_tmp_c by @justemax in #75
• Jastrow hpc by @GianFree in #76
• Gpu by @justemax in #77
• Add python API (pyqmckl) by @q-posev in #80

New Contributors

• @q-posev made their first contribution in #55
• @GianFree made their first contribution in #59
• @justemax made their first contribution in #75

Full Changelog: v0.1.1...v0.2.1

v0.1.1-alpha

• Can compute the local energy of a single determinant.
• Can use TREXIO v1.1 to read the WF parameters.
• Sherman-Morrison kernels
• CHAMP's form of Jastrow factor
• Integration of Verificarlo