Spin refactor - #104

Merged

AvirupSircar merged 14 commits into

mainfrom

Sep 13, 2026

Commits on Jun 29, 2026

Added 'linearAlgebra/MultiVectorOps.h' and 'linearAlgebra/MultiVectorProductSpace.h'
Avirup Sircar
committed
6c70276

Commits on Jul 11, 2026

Added spin refortoring with multivectorproductspace and multivectorproductspaceblocked and chnaged the corresponding code parts
Avirup Sircar
committed
ea7f183

Commits on Jul 13, 2026

Added atomMagZFactors for collinear case
Avirup Sircar
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bd2ddf8

Commits on Jul 17, 2026

Added minor things
Avirup Sircar
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99a3a68
Indent
Avirup Sircar
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0ec228e
Indent
Avirup Sircar
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3c69e3b

Commits on Jul 20, 2026

Added BFS quad rule adaptive quick for gpu - testing needed
Avirup Sircar
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19584af

Commits on Jul 21, 2026

Modifications in RDM1Spectral to add RDM1Access RAII
Avirup Sircar
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ed4180d

Commits on Aug 4, 2026

Compiling for sycl ; MADE CHANGES IN LINALGOPCONTEXT to have stream sync with default stream
Avirup Sircar
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42f171b

Commits on Aug 26, 2026

Added the Bisection method before Newton Raphson as DFTFE does. Also debugged OrthoEFEOverlapInv class . Also added extra params in KSDFT engine. Also addded scalapack rout for SHEP in RayleighRitz
Avirup Sircar
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a9681e9
Indent
Avirup Sircar
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82ac641

Commits on Sep 7, 2026

Tested for all electron Au atom in sycl. Corrected multiple issues
Avirup Sircar
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5570e7f

Commits on Sep 9, 2026

Added spin enhancement factor
Avirup Sircar
committed
90d3f56

Commits on Sep 13, 2026

Test commit
Avirup Sircar
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c13495a