- Committer: Nick Papior
- Date: 2018-10-25 19:51:03 UTC
- Revision ID: nickpapior@gmail.com-20181025195103-j3lsum4a60100z9g
Fixed grid-cell sampling and output density, lp:1799991
The output density is not according to the input atomic coordinates.
This was because the neighbouring lists was only updated for the last
displaced atoms.
The fix is however very easy since we simply call the dhscf_init
routine again with the input atomic coordinates after having performed
the grid-cell sampling.
The output density is not according to the input atomic coordinates.
This was because the neighbouring lists was only updated for the last
displaced atoms.
The fix is however very easy since we simply call the dhscf_init
routine again with the input atomic coordinates after having performed
the grid-cell sampling.
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Docs
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Examples
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Obj
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361.1.4 | 13 years ago | Jose M Soler | Restored Obj directory |
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Pseudo
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Src
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Tests
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124 | 18 years ago | Alberto Garcia | Re-organization of Tutorials and Tests Updated |
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Tutorials
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16 | 19 years ago | Alberto Garcia | Siesta-1.2.15 (changes for School, non-coll gga, s |
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Util
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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.bzrignore |
192.1.90 | 15 years ago | Alberto Garcia | Fixed array bounds issue in fdf library Some comp | 6 bytes |
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AUTHORS |
483.1.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 80 bytes |
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COPYING |
483.1.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 34.2 KB |
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NOTICE.txt |
483.1.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.5 KB |
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README |
500 | 7 years ago | Alberto Garcia | Release of siesta-4.0 * Update Docs/release_notes | 583 bytes |
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README_TRANSIESTA |
295.1.2 | 14 years ago | Alberto Garcia | TS manual and updates. Building rationalization. H | 95 bytes |
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version.info |
587 | 5 years ago | Nick Papior | Fixed grid-cell sampling and output density, lp:17 | 15 bytes |
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