lp:~rraffiu/siesta/tddft02-format0.92
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Recent revisions
- 656. By Rafi Ullah
-
Disabled substeps when not extrapolating.
* and some cosmetic changes.
modified:
Src/cranknic_
evolg.F90
Src/cranknic_evolk.F90 - 654. By Rafi Ullah
-
A flag added to chose between matrix inversion options.
* and some cosmetic changes.
modified:
Docs/siesta.tex
Src/cranknic_evolg.F90
Src/cranknic_evolk.F90
Src/read_options. F90
Src/siesta_options. F90
Src/units.f90 - 653. By Rafi Ullah
-
Updated the test references.
removed:
Tests/
TDDFT_Ge/ Ge.XV added:
Tests/
TDDFT_Ge/ Ge.TDXV modified:
Src/struct_init.F
Tests/Reference/ TDDFT_Ge1. out
Tests/Reference/ TDDFT_Ge2. out
Tests/Reference/ TDDFT_h2o1. out
Tests/Reference/ TDDFT_h2o2. out
Tests/test_tddft. mk - 651. By Rafi Ullah
-
Merged Nick's fixes to TDDFT
*Fixes for running TDDFT branch on my box, reduced memory requirement
- 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
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