| New QCTC that is O(N Lg N) |
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about 24 years ago
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| Removed QCTC! To be replaced with the real QCTC... |
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about 24 years ago
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| contract.F has been F90'ed and is now called Contract.F90 |
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about 24 years ago
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| New versions (basically a name change) of the HRR files. These originally were called hrrbra_old.F and hrrket_old.F. The plan is to get rid of the explict versions for now (hrrbra.F and hrrket.F). |
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about 24 years ago
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| Renamed some of the HRR files. |
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about 24 years ago
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| Makefile shouldn't allow deletion of General*.Inc |
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about 24 years ago
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| Bumped up buffers some more... |
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about 24 years ago
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| *** empty log message *** |
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about 24 years ago
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| Lengthend DblToMedmChar |
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about 24 years ago
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| Added looser matrix thresholds. |
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about 24 years ago
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| Doubled buffer sizes to allow calculations on Si and Zn. |
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about 24 years ago
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| Added DTol and ETol to type TOLS, and propigated the change systemically. These values are used in SDMM to halt convergence. |
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about 24 years ago
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| minor cosmetic touch up |
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about 24 years ago
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| *** empty log message *** |
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about 24 years ago
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| New file that mirrors the SDMM.F90 methods just introduced. |
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about 24 years ago
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| The McWeeny purification scheme has been replaced by the Parser-Manopolis purification. Works robustly now without loss of electrons. |
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about 24 years ago
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| First version of putting the distribution and integral buffers into their own data sets. |
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about 24 years ago
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| New VRR driver files that include all of the lower angular symmetry types. |
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about 24 years ago
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| First version of NONX. Looks like it does distribution thresholding right. |
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about 24 years ago
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| Cleaning up the NONX stuff |
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about 24 years ago
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| *** empty log message *** |
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about 24 years ago
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| - Makefile: Modified to include the New Moduales - Moments/: Subdirectory that includes the Include files (HGTFToCarts.inc, HGTFToSP.inc) plus the matematica Programs which generates them. - MakeDJ: MaxL = 16: Now calls a CalQRho(rho) which calculate the Cartesisan Multipole tensor - JBlok: Added in the Calculation of the Cartesian Multipole Correction to the Matrix elemets. Took the MD2TRR,SetBraBlok,BraEst calculation out of the cell sum, which was an error. Added some logic (Dimen) so that CTraxBraKet and QTraxBraKet will only be done in the correct dimensional system. |
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about 24 years ago
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| - RhoBlock: Removed the Atom,State,Primative sysmetiztion factors, this was incorrect |
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about 24 years ago
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| - ParseInput: Added the functionality to turn the Periodicd on in any direction {On-X,On-Y,On-Z,On-XY,On-XZ,On-YZ,On-XYZ} |
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about 24 years ago
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| - PBC: Fixed New_CellSet_spher and New_CellSet_Cube. Now the Lattice vectors need to be called threw to make CellSet. Also Added the Logical Funtion IJKTest |
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about 24 years ago
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| - AtomPairs: Added an extra distance to New_CellSet_sphere to take into account atoms at the corners of the cell. Takes into account the size and shape of the box |
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about 24 years ago
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| Fixed the Periodic In CubeTree |
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about 24 years ago
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| Removed allocation of RFun and AuxRFun, since this is now done through a call to NewBraKetBlok. |
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about 24 years ago
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| *** empty log message *** |
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about 24 years ago
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| *** empty log message *** |
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about 24 years ago
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