lp:~rraffiu/siesta/fix-trunk-602

Branch merges

Propose for merging

No branches dependent on this one.

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Bug #1659577: Getting different values for the Ground State when doing DFT and TDDFT calculations

High

Fix Released

Link a bug report

Related blueprints

607. By Rafi Ullah on 2017-02-08

Minor changes

modified:
  Src/m_evolve.F90

606. By Rafi Ullah on 2017-02-08

Minor changes.

modified:
  Src/changebasis.F90
  Src/evolg.F90
  Src/wavefunctions.F90

605. By Rafi Ullah on 2017-02-06

Fixed the typo in calling setup_hamiltonian

modified:
  Src/siesta_tddft.F90

604. By Rafi Ullah on 2017-02-04

Fixed lp:1659577 bug in tddft

* Incorrect inialiasation of density matrix fixed

modified:
  Src/changebasis.F90
  Src/evolg.F90
  Src/m_evolve.F90
  Src/siesta_tddft.F90
  Tests/TDDFT_h2o/TDDFT_h2o1.fdf

603. By Rafi Ullah on 2017-02-04

Fixed lp:1659577 bug in tddft

* Incorrect inialiasation of density matrix fixed

modified:

  Src/Makefile
  Src/changebasis.F90
  Src/evolg.F90
  Src/m_evolve.F90
  Src/siesta_tddft.F90
  Src/wavefunctions.F90

602. By Nick Papior on 2017-02-02

Fix for the setup_H0 call, missing argument

601. By Nick Papior on 2017-02-02

Merged update of the siesta_forces logic

Now siesta_forces is a F90 code. It has been completely
restructured for increased readability. Note that the logic of the
SCF has not changed.

The main motivation for this update was that the TDDFT code was not using the
logic in the original siesta_forces code. Hence now the TDDFT code has been moved
up in the logic hierachy (see siesta.F) and been moved into its own module.
This greatly improves the readability.

Originating branch: lp:~nickpapior/siesta/siesta-forces-cleanup

600. By Nick Papior on 2017-02-01

Merged 4.1 r662-666

599. By Nick Papior on 2017-01-27

Merged 4.1 r661

598. By Nick Papior on 2017-01-26

Merged 4.1 r657-r660