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Analyzed almost 1 year ago. based on code collected about 1 year ago.
Jan 18, 2023 — Jan 18, 2024
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
o HiCu - CubeTree: Removed RhoOnGrid from RhoTree and put it in here, along with associated routines. Got rid of RhoAtPoint. Now have both explicit and general source for computing the population and evaluation the density on the grid. Recoded (renamed) the code that determines the CubeRoots bounding box; InitCubeRoot uses bisection to find the BBox that integrates the density to exactly Thresholds%cube. All loops over NGrid variables now have quickest running variable (IGrid) to the left. Added an extra RETURN statement to check for insignificant distributions in both RhoOnGrid and PopInBox (which is a new routine that evaluates the density in a Cube%BBox). Cleaned up GridGen substantially and added new output lines that still need some work.
matcha
as mchalla
More... about 24 years ago
Put in a call to NewBraKetBlok.
salazarm
More... about 24 years ago
Increased the fixed distribution buffers in ONXBuf so that the large hydrogen calculation will work. These sort of problems will be eliminated in the next version of onx.
schwegle
More... about 24 years ago
Fixed typo
matcha
as mchalla
More... about 24 years ago
Ooops, had profiling on....
matcha
as mchalla
More... about 24 years ago
*** empty log message ***
matcha
as mchalla
More... about 24 years ago
Added new changelog.
matcha
as mchalla
More... about 24 years ago
- ChkSCFs: Convergence checking has been improved somewhat. Still needs more work. - Overlay: Added code to mark ProgramFailed=.TRUE. before invokation. - ParseInput: Moved parsing for guess in to parsebasissets. Guess=Core works now. Fixed uninitialized basis set name bug. - SetSCFs: Commented out BKEst call and associated IO. - SCFLocals: Still fidling with thresholds ...
matcha
as mchalla
More... about 24 years ago
- Suffixes: Added $(EXTRA_INCLUDES) to compiler line. This is where non-standard includes to say MondoMods/MMA/Functions should og. - CompilerSpecifics.IntelLinux.X have been updated. In particular, now works for LAHEY, NAG, and PG. PG optimizations have been depricated to -O1 for now, as -O2 breaks certain functionals. ABSOFT compiles but is broken in many places (compilers fault I'm 99% sure).
matcha
as mchalla
More... about 24 years ago
- BlokAInv: Switched Z and Zt in output.
matcha
as mchalla
More... about 24 years ago
o HiCu - CubeTree: Added optional argument Exp_Switch to SetPenetrationThresh. Changed IF(Cube%Box%Tier<2)THEN to IF(Cube%Box%Tier<10)THEN. I think this fixes the near infinite recursion that occurs for high-symmetry systems. Added an ABS as in ABS(RhoV(J+1,I))) when determining ISplit. - HiCu: Added call to NewBraKetBlok to initialize braketbloks. - Makefile: Added option -DEXPLICIT_SOURCE which togles on the explicit fortran source gerated by VRhoMD.F90. Also added EXTRA_INCLUDES. - RhoTree: Added general source back in, and made optional. General source for computing populations may still be broken. - KxcGen: Switched sign of grid-center vectors and removed phase factor. Added HGRho and SetBraBlok. Computes only upper triagle of Kxc now. Added general code. In gernal code, factor of two has moved to MondoMods/MMA/Functionals/Functionals.nb. - VRhoMD: Switched sign of grid-center vectors and removed factor of two from explicitbraelements.
matcha
as mchalla
More... about 24 years ago
- RhoBlok: Switched ThreshPrim to the now standard TestPrimPair. Propigated misc changes through from MondoMods. - SBlok: Added TestPrimPair.
matcha
as mchalla
More... about 24 years ago
- JBlok: Fixed the now famous "phase" bug. Eliminated the double counting of ExpAB by changing Tol=TwoENeglect/MAX(1.D-32,ExpAB*BraEstimate) to Tol = TwoENeglect/MAX(1.D-32,BraEstimate). Added a missing Sqrt to the Bra integral estimates. - MakeDJ: Added new call to NewBraKetBlok(BS) which allocates HGBra. removed underscores in PChkSum and PPrint which broke the MMA formating.
matcha
as mchalla
More... about 24 years ago
very minor changes
matcha
as mchalla
More... about 24 years ago
- MakeTables/Makefile: Added EXTRA_INCLUDES to specify MondoMods/MMA/Functions - PONX/ONXLoop: Added "USE SpecFun" and changed "TE=ErrorFC(T)" to "TE=ERFC(T)", where ERFC is defined in SpecFun. - PONX/Makefile: Removed $(LAPACK)
matcha
as mchalla
More... about 24 years ago
o SCFeqs - DIIS: Works now. Fixed several bigbugs,included an uninitialized variable. OOed the inverse matrix to MatFunk. Avoid thresholding the error matrices, since these will go to zero much to fast otherwise. May want to threshold eventually with a tighter value.... - FBuild: Fixed bug that added in whole K matrix for B3LYP. B3LYP works fine now. - RHeqs: Removed DSYEVD source. Fixed bug in computing HOMO-LUMO gap. - SCFStatus: Reformated stdoutput. - SDMM: SDMM now has an automatic criterion for swithcing from CG to purification. Numerous minor improvments. Still needs some tuning. - ToDev: New routine added which writes MMA formatted matrices to MMA/SCFDev for development of DMM methods. Only made if requested, eg "make Dev" - /MMA/SCFDev/dev.m: Development code that mirrors changes to SDMM.
matcha
as mchalla
More... about 24 years ago
- BraKetBloks: getprimative has been renamed SetBraBlok, and an option for including a phase factor has been added. - DerivedTypes: The PrimPair type has Ket as the accumulatory vector instead of Bra. Bra is HGBra from BraKetBlocks. - Functionals: has been redone. Includes Slater-Dirac which is alpha=1 and rhototal^(4/3) and XAlpha which is alpha=2/3 and rhoalpha^(4/3)+rhobeta^(4/3). All functionals except PBE and PBE0 have been validated against G98 and Q-Chem. Functionals now include source from MMA/Functionals, generated by the completely redone MMA source Functionals.nb. An important point here is that the factor of 2 multiplying dEdAbsGradRho2 in HiCu/KxcGen has been subsumed into the functionals, as have misc factors of 2 and 4 from Functionals.F90. - GlobalScalars: constants ThreeHalf etc have been changed to ThreeHalves etc to be gramtically correct. These changes have been propigated throughout. - Indexing: IBloDex has been renamed CFBlokDex - Macros: Getting and setting thresholds has now been replaced by a call to SetThresholds(CurBase). - Makefile: mk mma makes the entire MondoMods, while mk mm makes all but the DGEMMs and small matrix benchmarks. - MatFunk: Fixed a serious bug (Missing ABS()) for thresholding small eigenvalues. - Parse: Added the new function DblToMMAChar() which will return a string suitable for printing a MMA formated character. Fixed DblToShrtChar() so that it can return a negative value. - PrettyPrint: Added MMA support to Print_HGRHO. Added the optional argument Misc_O to ProcessName(Proc,Misc_O) which lets additional info be added. - SMWrap.c: removed double underscore routines. - Thresholds: Added SetThresholds(CurBase) which gets and sets intermediate thresholds. - MondoMods/MMA/Functionals/PBEx.Inc etc. These are include files used by Functionals. - MondoMods/MMA/Functionals/Functionals.nb. This is the 99% ready for openshell notebook that generates functional source. Note that compiling with PGF90 v3.1 and -O2 breaks some of this code. Therefore, use only -O1 untill we try v3.2 (which still has bugs).
matcha
as mchalla
More... about 24 years ago
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schwegle
More... about 24 years ago
Worked on RGen1C, converted it from F77 to F90, needs to be tested. Call to RGen1C in DisOrder.F90 needs to be updated.
schwegle
More... about 24 years ago
Fixed an array bounds error. Was passing the wroung array bounds for some temporary arrays that are used in AddDis.F
schwegle
More... about 24 years ago
New version of ONX that combines all versions of ONX (ONX, SONX, MASONX, ect) into one code.
schwegle
More... about 24 years ago
Main makefile for ONX versions
schwegle
More... about 24 years ago
I (ERS) added ONX to the make all option
schwegle
More... about 24 years ago
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schwegle
More... about 24 years ago
Major reordering of ONX. Compiles and runs, but is still messed up. Do not use this version yet.
schwegle
More... about 24 years ago
*** empty log message ***
schwegle
More... about 24 years ago
Changed path to the driver files.
schwegle
More... about 24 years ago
Changed the executable name from PONX to ONX
schwegle
More... about 24 years ago
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schwegle
More... about 24 years ago
Added thresholding module and fixed indexing bug in ONXLoop changed mondohalt to just stop.
schwegle
More... about 24 years ago