lp:~siesta-sip/siesta/sip-solver

Created by Fabiano Corsetti on 2016-03-31 and last modified on 2016-04-11
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Owner:
Siesta SIP Developers
Project:
Siesta
Status:
Development

Recent revisions

496. By Murat Keceli on 2016-04-11

Added a README file to help for installation.

Corrected module name in m_qetsc

495. By Murat Keceli on 2016-04-11

Added slepc initialization

Probably this should better be done with preprocessor
directives.

494. By Murat Keceli on 2016-04-11

Added slepc solve option

493. By Murat Keceli on 2016-04-11

Added qetsc module for PETSc integration.

492. By Nick Papior on 2016-03-07

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 on 2016-03-07

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 works

modified:
  Src/kgridinit.F
  Src/kpoint_grid.F90
  Src/kpoint_pdos.F90
  Src/m_ts_kpoints.F90
  Src/setup_kscell.F

490. By Nick Papior on 2016-03-05

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 on 2016-03-02

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. make

modified:
  Tests/test.mk

488. By Nick Papior on 2016-02-29

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

487. By Nick Papior on 2016-02-21

empty merge for rel-4.0

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