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Recent revisions
- 495. By Murat Keceli
-
Added slepc initialization
Probably this should better be done with preprocessor
directives. - 492. By Nick Papior
-
Initial k-displacements are now 0
modified:
Src/kgridinit.F
Src/kpoint_grid.F90
Src/kpoint_pdos.F90
Src/m_ts_kpoints. F90
Src/setup_kscell. F - 491. By Nick Papior
-
Fixed k-grid displacement reading
- There was no need for not reading 0 as a displacement
in the kgrid_monkhorst_pack block. Previously siesta would error when:
%block kgrid_monkhorst_pack
1 0 0 0
0 1 0 0
0 0 1 0
%endblock
while now this will worksmodified:
Src/kgridinit.F
Src/kpoint_grid.F90
Src/kpoint_pdos.F90
Src/m_ts_kpoints. F90
Src/setup_kscell. F - 490. By Nick Papior
-
Automatic reading of #atoms, and species without denoting count
- The NumberOfSpecies flag is now not needed any more.
This reflects an easier usage as it first reads the lines
in the ChemicalSpeciesLabel block and counts the number
of species from this block.A small bug has also been fixed in that the first
number is now correctly inserted in the slot
that it intents.The NumberOfSpecies flag still has precedence in case
you want a reduced number of elements.+manual
- The NumberOfAtoms is now not needed any more.
Similar to the NumberOfSpecies flag we now count the
number of atoms from the block by default.The NumberOfAtoms flag still has precedence in case
you want a reduced number of atoms.+manual
- Output of chemical species is now more concise and aligned.
This is just a visual change.modified:
Docs/siesta.tex
Src/chemical.f
Src/coor.F - 489. By Nick Papior
-
Tests fix, REFERENCE_DIR and SIESTA
- After having build siesta in the Obj directory
a natural procedure would be to go to Tests
and run the tests:
make
However, the default SIESTA is not pointing to
the Obj.
Further the REFERENCE_DIR is not pointing to the
correct reference directory when in the top Tests
directory.Hence the procedure is:
1. cd Obj
2. ../Src/obj_setup.sh
3. <create arch.make>
4. make
5. cd ../Tests/
6. makemodified:
Tests/test.mk - 488. By Nick Papior
-
Add generic citation helper
- It was previously difficult to figure
out which papers where of significance when
using SIESTA.
This addition adds the capability of on-the-fly
creation of .bib files for users to easier find
the papers that are being used in their corresponding
run.added:
Src/m_cite.F90
modified:
Src/Makefile
Src/m_efield.F
Src/siesta_init.F
Src/ts_init.F90
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