v2.4.0

What's Changed

• Optimizing orbitals with QMCkl by @neelravi in #275
• Modifications to compile with llvm compilers (aocc-flang) by @krahmouasy in #277
• CHAMP compilation using NVHPC compiler by @neelravi in #276
• Bugfix orbital optimization when QMCKL is used by @neelravi in #278
• Bugfix in transition to freeform f90 version by @neelravi in #279
• Intel LLVM compiler support added by @neelravi in #280
• Fujitsu compiler support added by @neelravi in #281
• Add support for "classic" flang and aocc flang compiler in CMakeLists and FindSIMD by @krahmouasy in #282
• setting nucleus cusp via qmckl by @neelravi in #283
• Changes to include metropolis move dritf vmc and kofk by @josuelandinez in #284
• introducing long range Jastrow + cleaning by @filippi-claudia in #285
• Fixlm by @filippi-claudia in #292
• Force 3body by @filippi-claudia in #293
• 3-body Jastrow test added by @neelravi in #294
• added improved T-move and APU24 branching by @EmielSlootman in #295

New Contributors

• @krahmouasy made their first contribution in #277

Full Changelog: v2.3.0...v2.4.0

v2.3.0

What's Changed

• Changes to simplify distances and improve performance by @josuelandinez in #264
• fix missing CMake entries by @EmielSlootman in #267
• fix write statements by @EmielSlootman in #268
• fix finite difference force error by @EmielSlootman in #269
• Integration qmckl for periodic systems by @josuelandinez in #265
• DMC forces by @EmielSlootman in #271
• trexio case with all electron calc by @neelravi in #273
• Cleanup forces by @EmielSlootman in #272
• FindSIMD being modified for more compilers and architectures by @neelravi in #274
• changing fixed form to free form by @v1kko in #253

Full Changelog: v2.2.0...v2.3.0

v2.2.0

CHAMP for periodic systems and multistate molecular systems

What's Changed

• New random number routine, xoroshiro, reproducible between compilers by @v1kko in #231
• Merging the ortho branch by @sshepar2 in #243
• Switch to xoroshiro256starstar by @v1kko in #250
• Remove f77 by @v1kko in #249
• Fix conflicts jastrow subroutines and modules names by @josuelandinez in #254
• fixing orbitals vectorization by @josuelandinez in #255
• remove rshift by @josuelandinez in #256
• step 1 for periodic by @josuelandinez in #257
• Enabling multiple orbitals, multiple states trexio route with @sshepar2 by @neelravi in #260
• Testing changes periodic step 1 by @josuelandinez in #259
• Checking changes by stu and readme and workflow additions by @josuelandinez in #261

New Contributors

• @sshepar2 made their first contribution in #243
• @josuelandinez made their first contribution in #254

Full Changelog: v2.1.5...v2.2.0

v2.1.5

What's Changed

• Fix architecture flag for Intel Fortran compilers. by @lopeztarifa in #152
• Recaf problematic dmc cmake by @neelravi in #154
• Refactored all do-label loops to do-enddo loops by @v1kko in #155
• Initialize uninitialized heap variables by @v1kko in #157
• merge main in moduli_version by @filippi-claudia in #159
• Fix the test values by @NicoRenaud in #160
• workflow to run the tests in DEBUG mode by @v1kko in #162
• [Ready to merge] ]Merging the self-hosted workflow branch by @neelravi in #164
• Feature/debug ci revert2nico by @NicoRenaud in #166
• reorganize modules by @NicoRenaud in #156
• Clean up the yaml file for the CI by @NicoRenaud in #170
• Fix the merge issue of create_module_library in main by @NicoRenaud in #171
• don't use b_t array with vmc by @v1kko in #172
• remove source=0.0_dp by @NicoRenaud in #175
• [Mergeable after careful review] Fix common blocks by @NicoRenaud in #177
• Add f-projectors for nonlocal ecps by @tiihonej in #182
• Switching to fully cartesian AO with trexio ordering. by @neelravi in #183
• [Mergeable] Add libopenmpi-dev to README by @EmielSlootman in #173
• [Review] Feature/no implicit interfaces + bugfixes by @v1kko in #180
• [WIP] Add g orbitals for VMC by @tiihonej in #184
• cleaned up unecessary files in tools by @NicoRenaud in #188
• CMAKELISTS: allow different build folder location, fix GNU compiler l… by @v1kko in #189
• added debug build of gnu to CI to test for out of bounds values by @v1kko in #190
• disable gnu debug run for now (reference values dont match by @v1kko in #191
• checking new features for the workflow by @neelravi in #192
• [WIP] read trexio data within fortran by @neelravi in #194
• WIP: Fix nup/ndn checks and nmat_dim for open-shell runs by @tiihonej in #195
• Reading input data from a single trexio file natively. by @neelravi in #198
• Moduli refac merge by @NicoRenaud in #201
• Trexio orbitals by @neelravi in #202
• Moduli refac by @v1kko in #205
• Moduli refac by @v1kko in #208
• cmake requirement downgraded from 3.20 to 3.17 by @neelravi in #211
• revert work size in matinv by @NicoRenaud in #212
• trexio orbital ordering adapted by @neelravi in #213
• Rmax cutoff by @neelravi in #216
• Moduli refactor, squashed by @v1kko in #215
• reintroducing orbital printing to output.log by @neelravi in #217
• enabling the strict parsing of keywords in the input file; case-insen… by @neelravi in #219
• Unit tests [work in progress] by @v1kko in #210
• run all gnu ci tests on github by @v1kko in #220
• refactor nonloc potential files by @filippi-claudia in #223
• In progress: Refactor ci tests by @neelravi in #225
• fixing the warning: for temporary slice of dphin by @neelravi in #227
• removing warning about dcopy by changing stride by @neelravi in #228
• bugfix in multideterminant by @neelravi in #229
• bugfix step 4 read bas num dwfn restored by @neelravi in #230
• bugfix step 5 deriv nonloc by @neelravi in #232
• Bugfix 4 dwfn trexio by @neelravi in #233
• bugfix in the slm index of the second converter; converter cleanup by @neelravi in #234
• new keywords added for icasula=0; fixed long term bug in r_ee by @neelravi in #236
• generating and printing basis pointer information when trexio file is used by @neelravi in #235
• reading orbitals from .lcao and rest of the info from trexio by @neelravi in #240
• fixing a memory leak in trexio route by @neelravi in #241
• Small fixes by @v1kko in #237
• making walkalize and problem files optional by @neelravi in #245
• making walkalize files writing available through input option by @neelravi in #246

New Contributors

• @tiihonej made their first contribution in #182
• @EmielSlootman made their first contribution in #173

Full Changelog: v2.0.0...v2.1.5

Recent issues fixed

• nonloc
• trex2champ (csf) converter