scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
24,133 Commits 5 Branches 23 Tags 570 MiB
Commit Graph

24133 Commits

Author SHA1 Message Date
rcclay cd140b82c9 Fix constructor 2022-09-27 18:56:32 -06:00
rcclay 669a61e85f Remove temporary arrays from QMCHamiltonian. Also twf_deriv_wrapper_ 2022-09-27 18:45:57 -06:00
rcclay b30ba26977 Add a line to test QMCHamiltonian API 2022-09-26 14:31:20 -06:00
rcclay 28cc255a9c Forgot to eliminate state variable 2022-09-26 14:29:27 -06:00
rcclay aa00384d33 Clang format 2022-09-26 13:32:55 -06:00
rcclay 94235c0f78 Remove TWFFastDerivWrapper for state API's 2022-09-26 13:28:58 -06:00
Clay 798a1a4943 Add documentation 2022-09-26 13:24:54 -06:00
rcclay ebe862bcf4 Let attr.add handle string to bool conversion 2022-09-23 14:49:36 -06:00
rcclay fd98419a6a Merge branch 'develop' into fast_force_switch 2022-09-23 13:58:26 -06:00
rcclay 41d7781b5a make const ngroups 2022-09-23 13:56:09 -06:00
rcclay d9ee0e63e9 Move construction of wrapper to ACForce from QMCHamiltonian 2022-09-23 13:54:07 -06:00
rcclay a7f6fb5751 Add comments to checker script 2022-09-23 13:36:14 -06:00
rcclay 10836c8c1d Integration tests added for legacy and fast force estimators 2022-09-23 13:29:08 -06:00
Ye Luo 9fb027ab57
Merge pull request #4246 from jtkrogel/nx_batched_drivers 
Nexus: update to current batched driver style
 2022-09-23 12:57:28 -05:00
rcclay fc481a3f1a Add initital integration test directory and reference files 2022-09-23 11:32:30 -06:00
rcclay 25e54749b6 Add timers to subcomponent computation 2022-09-22 14:11:50 -06:00
Paul R. C. Kent c31a404b42
Merge branch 'develop' into nx_batched_drivers 2022-09-22 15:02:16 -04:00
rcclay f1c13c8554 Clang format 2022-09-22 11:57:56 -06:00
rcclay 0e060f5f01 Merge branch 'develop' into fast_force_switch 2022-09-22 11:55:26 -06:00
rcclay 260f2d5059 Eliminate debug statement 2022-09-22 11:53:49 -06:00
rcclay 84727f28eb Fix OMP threading bug. Almost ready for final commit 2022-09-22 11:28:22 -06:00
rcclay d718fe544d Forgot to add jastrow contribution to WFGrad. Fixed 2022-09-22 11:09:30 -06:00
Jaron Krogel 9765e74396 Merge branch 'nx_batched_drivers' of https://github.com/jtkrogel/qmcpack into nx_batched_drivers 2022-09-22 13:04:46 -04:00
Jaron Krogel a3bb23e2f0 nexus: update examples 2022-09-22 13:04:05 -04:00
Jaron Krogel 80e7ce9dfc nexus: remove tmp xml style from qdens 2022-09-22 12:39:29 -04:00
rcclay a892addd8d Fix fast force bug. Improper inititalization of wrapper in QMCHamiltonian 2022-09-22 10:35:07 -06:00
Jaron Krogel 164dfee324 nexus: update qmcpack input tests 2022-09-22 12:33:05 -04:00
Ye Luo 5f5b608847
Merge pull request #4251 from correaa/update_multi_deprecate_size3 
remove auxiliary Sizes function
 2022-09-21 20:10:42 -05:00
Ye Luo d6dbc4eb5b
Merge branch 'develop' into update_multi_deprecate_size3 2022-09-21 17:11:00 -05:00
Ye Luo 4a46c520e0
Merge pull request #4237 from jptowns/orbopt_coefs_fix 
Fixed bug in handling of coefs array.
 2022-09-21 16:43:20 -05:00
Alfredo Correa 93b27ee04e use ptrdiff for size 2022-09-21 13:10:13 -07:00
Alfredo Correa fe0bc143d0 remove more Sizes function calls 2022-09-21 13:05:15 -07:00
Ye Luo 87110af012
Merge branch 'develop' into update_multi_deprecate_size3 2022-09-21 14:22:03 -05:00
Alfredo Correa dbd64b355f remove auxiliary Sizes function 2022-09-21 12:16:33 -07:00
Ye Luo cf4632873d
Merge branch 'develop' into orbopt_coefs_fix 2022-09-21 11:05:33 -05:00
Paul R. C. Kent 7738b9c2f7
Merge branch 'develop' into nx_batched_drivers 2022-09-21 11:09:26 -04:00
Ye Luo 836803a654
Merge pull request #4250 from correaa/update_multi_deprecate_size2 
remove last deprecated size functions
 2022-09-21 08:29:18 -05:00
Ye Luo bf262582df
Merge branch 'develop' into update_multi_deprecate_size2 2022-09-20 21:50:39 -05:00
Alfredo Correa faf9d13f82 remove last deprecated size functions 2022-09-20 19:42:06 -07:00
Ye Luo 0138a6e3ab
Merge pull request #4248 from correaa/update_multi_deprecate_size 
Update multi deprecated size
 2022-09-20 20:34:35 -05:00
Alfredo Correa 58267508d4 remove size(0) 2022-09-20 16:23:53 -07:00
Paul R. C. Kent 500dcc3a5f
Merge pull request #4243 from jtkrogel/nx_pyscf_qmc_fix 
Nexus: fix convert4qmc hdf5 issue
 2022-09-20 19:03:21 -04:00
Paul R. C. Kent e1456dbc60
Merge branch 'develop' into nx_pyscf_qmc_fix 2022-09-20 12:34:59 -04:00
Jaron Krogel d6a54105a7 nexus: more guards 2022-09-20 10:21:23 -04:00
Paul R. C. Kent e6d0f8ecd0
Merge pull request #4247 from ye-luo/nvcc-cxx17 
Directly set c++17 for nvcc.
 2022-09-19 21:36:57 -04:00
Ye Luo 917ca89f00 Directly set c++17 for nvcc. 2022-09-19 17:45:55 -05:00
Jaron Krogel 2fbe7b2c5c nexus: adjust example 2022-09-19 16:55:57 -04:00
Jaron Krogel 127ecd63b8 nexus: add comment 2022-09-19 16:36:48 -04:00
Jaron Krogel 826afb19a1 nexus: update to current batched driver style 2022-09-19 14:46:12 -04:00
rcclay 0463182966 Merge branch 'develop' into fast_force_switch 2022-09-19 11:10:59 -06:00