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0.6.0 Release PR #29

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merged 95 commits into from
Sep 27, 2018
Merged

0.6.0 Release PR #29

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3caebd2
Making changes to remove dealii partitioner memory
phanimotamarri Aug 13, 2018
0941180
Merge branch 'publicGithubDevelop' into scalingOpt
phanimotamarri Aug 13, 2018
a885862
Removing partitioner memory
phanimotamarri Aug 13, 2018
298d069
Optimized overlap matrix construction in PGS. ctests passed.
dsambit Aug 19, 2018
0736c93
Merged in optimizeComputeOverlapMatrix (pull request #222)
dsambit Aug 19, 2018
06b9458
Inmproved cache reuse in overlap matrix construction and subspace rot…
dsambit Aug 19, 2018
3aedc06
Merged in reduceMemoryReAllocations (pull request #223)
dsambit Aug 19, 2018
1eae996
Optimized XtHX and added more code comments. ctests passed.
dsambit Aug 20, 2018
dfe0512
Minor elaboration of code comments.
dsambit Aug 20, 2018
88622c9
Merged in optXtHXImproveDocu (pull request #224)
dsambit Aug 20, 2018
256d3c2
Reworked arguments of various classes to remove dealii partitioner me…
phanimotamarri Aug 20, 2018
46b89cf
Fixed compilation and other seg faults
phanimotamarri Aug 21, 2018
d86f597
putting in Broyden mixing
krisghos Aug 21, 2018
4dfb1cf
ctests passed including energy and forces
phanimotamarri Aug 22, 2018
8badafa
Minor memory alignment improvement. ctests passed
dsambit Aug 22, 2018
2e74dec
Merge branch 'publicGithubDevelop' into scalingOpt
phanimotamarri Aug 22, 2018
0cdf466
A few edits to readme.md
vikramgavini Aug 22, 2018
ad57262
README.md edited online with Bitbucket
phanimotamarri Aug 22, 2018
1170eff
Some edits to readme.md
vikramgavini Aug 22, 2018
1f98089
Removed merged conflicts and compilation fixes after merging
phanimotamarri Aug 22, 2018
8bd1e0b
Cleaned up the code comments.
dsambit Aug 22, 2018
4a7c019
Merged in memoryAlignment (pull request #225)
dsambit Aug 22, 2018
e5b67bb
Merge branch 'publicGithubDevelop' into scalingOpt
phanimotamarri Aug 22, 2018
ef84c39
Broyden mixing added. ctests passed
krisghos Aug 22, 2018
b7322b4
Reset parameterFile_a.prm
phanimotamarri Aug 23, 2018
96dd45c
Reset parameterFile
phanimotamarri Aug 23, 2018
d862af5
Changed verbosity back to 1
phanimotamarri Aug 23, 2018
903ff29
Made reuse wfc to work with the new changes. ctests passed.
dsambit Aug 23, 2018
355f9f5
Merged in scalingOpt (pull request #227)
phanimotamarri Aug 23, 2018
0c85170
Removed extra copy operation in density.cc. ctests passed.
dsambit Aug 23, 2018
23f4efe
A small tweak to reduce peak memory in subspace rotation. ctests passed.
dsambit Aug 23, 2018
60929a7
Merged in removeExtraCopy (pull request #228)
dsambit Aug 23, 2018
8e439f6
Merged in subspaceRotMemOpt (pull request #229)
dsambit Aug 23, 2018
2b914e5
Bug fix in subspace rotation. Added new ctest related to the bug. cte…
dsambit Aug 23, 2018
0607d61
Merged in bugFix (pull request #230)
dsambit Aug 23, 2018
20b226c
some issues with Broyden mixing are fixed. Changes on Broyden mixing …
krisghos Aug 25, 2018
45e14eb
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
krisghos Aug 25, 2018
edd175a
Updated helpers/XSEDEStampede2KNL/setupStampede2.sh to the new instal…
dsambit Aug 30, 2018
f8f3785
Use update_ghost_values over blocks of wave functions instead of one …
dsambit Aug 31, 2018
043dd2e
Merged in computeRhoOpt (pull request #231)
dsambit Aug 31, 2018
9b5e8d0
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
krisghos Aug 31, 2018
ecabcbe
added the constrained magnetization functionality where the starting …
krisghos Aug 31, 2018
b992c0e
Optimization in create vself bins. ctests passed.
dsambit Sep 2, 2018
d2a3896
Merged in createBinsOpt (pull request #232)
dsambit Sep 2, 2018
8aa1eda
Supressed redundant serial mesh generation in case of only cell optim…
dsambit Sep 4, 2018
6c2fa99
Merged in supressSerialMeshCellOpt (pull request #233)
dsambit Sep 4, 2018
63710f2
refactored linear algebra to remove unnecessary use of parallel distr…
dsambit Sep 4, 2018
4f753eb
Merged in refactorCode (pull request #234)
dsambit Sep 4, 2018
61747a0
Implemented blocked mpiallreduce over wfcs during band parallelizatio…
dsambit Sep 8, 2018
b6b45e7
Adjusted default block message size.
dsambit Sep 8, 2018
6d20237
Merged in mpiAllReduceBlocked (pull request #235)
dsambit Sep 9, 2018
3963c61
Added single atom wavefunctions for Cu pseudopotential
phanimotamarri Sep 10, 2018
b108526
Changed mesh movement to align with the communicate_locally_moved_ver…
dsambit Sep 10, 2018
f7a35cd
Merged in meshMovementBugfix (pull request #236)
dsambit Sep 11, 2018
b0a65a0
Fixed #195 Use higher order quadrature rule for Pseudopotential proje…
dsambit Sep 12, 2018
342f89f
Merged in higherQuadPseudo (pull request #237)
dsambit Sep 12, 2018
1f37d20
Fixes #198 Implement mixed precision arithmetic for subspace rotation…
dsambit Sep 13, 2018
487a9d4
Minor change in parameter description.
dsambit Sep 13, 2018
5dbdc1c
Merged in mixedPrecisionSubspaceRot (pull request #238)
dsambit Sep 13, 2018
7f4af2e
Fixed bug in mixed precision subspace rot PGS, added ctest correspond…
dsambit Sep 13, 2018
0163888
Refactored eshelby tensor functions- step towards two field optimizat…
dsambit Sep 13, 2018
c16578b
Merged in forceRefactoring (pull request #240)
dsambit Sep 14, 2018
8aa2e1b
Merged in mixedPrecBugFix (pull request #239)
dsambit Sep 14, 2018
e93cb3f
Implemented adaptive chebyshev filtering states. Tested successfully …
dsambit Sep 14, 2018
96a33be
Merged in adaptiveChebyshevFilter (pull request #241)
dsambit Sep 14, 2018
ddea218
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
krisghos Sep 16, 2018
a82bbeb
changes in clearRhoData() to clean up Broyden datastructure after eac…
krisghos Sep 16, 2018
8eaadfa
ctests passed
krisghos Sep 16, 2018
339542b
input parameter file changes on recent ctests
krisghos Sep 16, 2018
7cb2c3e
few more ctest file input changed. ctests passed
krisghos Sep 16, 2018
32cc9a8
Merged in broyden (pull request #226)
krisghos Sep 16, 2018
829b260
one ctest input changed
krisghos Sep 16, 2018
34842f5
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
krisghos Sep 16, 2018
5f820f9
Merged in broyden (pull request #243)
krisghos Sep 16, 2018
68396a1
one more ctest input parameter changed.
krisghos Sep 17, 2018
92d39b3
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
krisghos Sep 17, 2018
8b9b0da
Merged in broyden (pull request #244)
krisghos Sep 17, 2018
b16ccd9
Modified demo examples corresponding to Broyden related changes.
dsambit Sep 17, 2018
3c06ee7
Implemented mixed precision in overlap matrix computation in PGS.
dsambit Sep 17, 2018
d9bbbfd
Modified mixed precision overlap computation to be independent of blo…
dsambit Sep 17, 2018
18927c0
Brought back the block size, which is the more correct route. ctests …
dsambit Sep 17, 2018
0f55ef5
Merged in mixedPrecOverlapMatrix (pull request #245)
dsambit Sep 18, 2018
ef73940
Changed CMakeLists exectuable to dftfe. Appropriate changes in the ma…
dsambit Sep 19, 2018
ab94b45
Merged in changeCmake (pull request #246)
dsambit Sep 19, 2018
1db7fc7
add debug/release build type and install target
davydden Sep 19, 2018
0dacafe
Merged in cmake_install_prefix (pull request #248)
davydden Sep 19, 2018
1d93542
Implemented option to use mixed precision in chebyshev filtering. Add…
dsambit Sep 19, 2018
fc3bfd0
Merged in mixedPrecFiltering (pull request #249)
dsambit Sep 20, 2018
d5e886b
Modified algoirhm for adapative chebyshev filtering states.
dsambit Sep 21, 2018
81d5b43
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedeve…
dsambit Sep 21, 2018
d3ece90
Fixed compilation issue due to previous merge.
dsambit Sep 21, 2018
73c8e1a
Merged in adaptiveFilterTuning (pull request #250)
dsambit Sep 22, 2018
587a90d
Updated welcome message and version.
dsambit Sep 26, 2018
5f9a8d9
Updated manual parameters and release version.
dsambit Sep 26, 2018
ccc3a50
Modified CMakeLists to rename the target lib as dftfem. Previously it…
phanimotamarri Sep 27, 2018
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Fixed compilation issue due to previous merge.
  • Loading branch information
@dsambit
dsambit committed Sep 21, 2018
commit d3ece904964a531d4bc9c46ceab6c8a8eab0c7f7
3 changes: 2 additions & 1 deletion src/solvers/eigenSolvers/chebyshevOrthogonalizedSubspaceIterationSolver.cc
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Expand Up @@ -229,7 +229,8 @@ namespace dftfe{
upperBoundUnwantedSpectrum,
d_lowerBoundWantedSpectrum,
dftParameters::useMixedPrecCheby && useMixedPrec?
true:false);
true:false);
}
else
linearAlgebraOperations::chebyshevFilter(operatorMatrix,
eigenVectorsFlattenedArrayBlock,
Expand Down