- Committer: Alberto Garcia
- Date: 2015-10-20 15:45:16 UTC
- Revision ID: albertog@icmab.es-20151020154516-d9vaoyzywvv8dbsv
Better support for PEXSI versions
The file f_ppexsi_interface.f90 now "include"s the actual interface
file from the PEXSI distribution directory. See the new file
Src/Sys/pexsi-gfortran-openmpi.make for an example of arch.make.
Cosmetics: minimize debugging output.
Some rough edges still remaining:
- Update of estimated mu in inertia-count?
- Treatment of the "large jump" in the Newton method
(diagnosis criteria and re-bracketing for inertia-count)
- Centralization and documentation of options.
- Cosmetics for output
- Option to treat spin serially in PEXSI
added:
Src/Sys/pexsi-gfortran-openmpi.make
modified:
Src/Makefile
Src/class_Distribution.F90
Src/f_ppexsi_interface.f90
Src/m_pexsi_driver.F90
Src/m_redist_spmatrix.F90
Src/pexsi-lit.org
Src/redist-spmatrix.org
The file f_ppexsi_interface.f90 now "include"s the actual interface
file from the PEXSI distribution directory. See the new file
Src/Sys/pexsi-gfortran-openmpi.make for an example of arch.make.
Cosmetics: minimize debugging output.
Some rough edges still remaining:
- Update of estimated mu in inertia-count?
- Treatment of the "large jump" in the Newton method
(diagnosis criteria and re-bracketing for inertia-count)
- Centralization and documentation of options.
- Cosmetics for output
- Option to treat spin serially in PEXSI
added:
Src/Sys/pexsi-gfortran-openmpi.make
modified:
Src/Makefile
Src/class_Distribution.F90
Src/f_ppexsi_interface.f90
Src/m_pexsi_driver.F90
Src/m_redist_spmatrix.F90
Src/pexsi-lit.org
Src/redist-spmatrix.org
| 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 |
192.1.90 | 16 years ago | Alberto Garcia | Fixed array bounds issue in fdf library Some comp | 6 bytes |
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README |
442 | 11 years ago | Alberto Garcia | Synch patch-logs from siesta-3.0 branch up to sies | 682 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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SIESTA_LICENCE |
297.1.19 | 15 years ago | Alberto Garcia | Wording of SIESTA_LICENCE | 262 bytes |
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version.info |
432.2.104 | 9 years ago | Alberto Garcia | Better support for PEXSI versions The file f_ppex | 32 bytes |
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