- Committer: Nick Papior
- Date: 2018-06-26 08:16:55 UTC
- Revision ID: nickpapior@gmail.com-20180626081655-ry9oegrkixpixsgo
Enabled an LDOS kgrid instead of the SCF one
This enables one to fine-tune the LDOS calculation
although it should be less sensitive it may be useful.
This commit also changes the following:
1) All kpoints_* are renamed to kpoint_* for clarity.
2) The LDOS and PDOS k-points are defaulted to the DOS k-points
and thus have a common reference. This means that one can specify:
DOS.kgrid.Cutoff
which will act as k-grid for LDOS and PDOS calculations.
3) reset_kpoint* routines have been added which cleans the memory
upon siesta exit.
4) Changed local_DOS.F to local_DOS.F90
This enables one to fine-tune the LDOS calculation
although it should be less sensitive it may be useful.
This commit also changes the following:
1) All kpoints_* are renamed to kpoint_* for clarity.
2) The LDOS and PDOS k-points are defaulted to the DOS k-points
and thus have a common reference. This means that one can specify:
DOS.kgrid.Cutoff
which will act as k-grid for LDOS and PDOS calculations.
3) reset_kpoint* routines have been added which cleans the memory
upon siesta exit.
4) Changed local_DOS.F to local_DOS.F90
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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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 |
604.1.85 | 6 years ago | Alberto Garcia | Remove irrelevant differences with trunk version | 11 bytes |
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AUTHORS |
483.2.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 80 bytes |
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COPYING |
483.2.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 34.2 KB |
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NOTICE.txt |
560.5.1 | 7 years ago | Nick Papior | Bug fixed for long buffer writes in wxml - Someti | 1.5 KB |
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README |
483.3.14 | 8 years ago | Alberto Garcia | Release of siesta-4.0 * Update Docs/release_notes | 583 bytes |
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README_CHESS |
596.2.4 | 7 years ago | Stephan Mohr | small corrections following Nick's and Alberto's s | 845 bytes |
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README_TRANSIESTA |
295.1.2 | 15 years ago | Alberto Garcia | TS manual and updates. Building rationalization. H | 95 bytes |
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RELEASE_NOTES |
697.1.3 | 6 years ago | Nick Papior | Made some memory usages smaller. | 922 bytes |
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version.info |
707 | 6 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 24 bytes |
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