Siesta

lp:~nickpapior/siesta/tddft-work

Created by Nick Papior and last modified
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Owner:
Nick Papior
Project:
Siesta
Status:
Merged

Recent revisions

651. By Nick Papior

Fixes for running TDDFT branch on my box, reduced memory requirement

I couldn't get TDDFT branch to work on my box, I required to rework a few
things to make it work.

In the process I found that one could easily reduce memory requirements
further. Hence this commit further reduces the memory requirements
in the inversion algorithm, so now it is 50% of what it was in the initial
branch.

650. By Rafi Ullah

Matrix inverse in Crank-Nicolson changed.

* Now used pzgesv.

added:

  Src/m_inversemm.F90

modified:

  Src/Makefile
  Src/cranknic_evolg.F90

649. By Rafi Ullah

TDDFT start/restart with SystemLabel.TDXV

modified:

  Docs/siesta.tex
  Src/Makefile
  Src/struct_init.F

648. By Rafi Ullah

Added the writting of SystemLabel.TDXV file.

* In state_init for TDDFT start or restart.

added:

  Src/iotdxv.F

modified:

  Src/Makefile
  Src/state_init.F

647. By Rafi Ullah

Undone the XV change for tddft-restart.

*Fix for the restart in the following revision.

modified:

  Src/dynamics.f
  Src/read_options.F90
  Src/siesta_move.F
  Src/siesta_options.F90

646. By Rafi Ullah

Merged with trunk-633

645. By Rafi Ullah

Merged with trunk-630

644. By Rafi Ullah

Fixed the inconsistency in restart.

modified:

  Docs/siesta.tex
  Src/dynamics.f
  Src/read_options.F90
  Src/siesta_move.F
  Src/siesta_options.F90
  Src/siesta_tddft.F90

643. By Rafi Ullah

Fixed a small bug causing memory leak.

modified:

  Src/cranknic_evolk.F90
  Src/m_initwf.F90

642. By Rafi Ullah

Fixed a small bug causing memory leak.

modified:

  Src/cranknic_evolk.F90

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