lp:~rraffiu/siesta/tddft02
- Get this branch:
- bzr branch lp:~rraffiu/siesta/tddft02
Branch merges
- Nick Papior: Pending requested
-
Diff: 29111 lines (+22013/-5222) (has conflicts)98 files modifiedDocs/CHANGES.tddft02 (+571/-0)
Docs/branch-changes/NOTES.tddft (+3/-1)
Docs/siesta.tex (+76/-47)
Src/Makefile (+53/-43)
Src/MatrixSwitch/.gitignore (+11/-0)
Src/MatrixSwitch/AUTHORS (+4/-0)
Src/MatrixSwitch/COPYING (+23/-0)
Src/MatrixSwitch/INSTALL (+370/-0)
Src/MatrixSwitch/Makefile.am (+32/-0)
Src/MatrixSwitch/README (+57/-0)
Src/MatrixSwitch/README.md (+0/-72)
Src/MatrixSwitch/autogen.sh (+76/-0)
Src/MatrixSwitch/config/data/MatrixSwitch-config.yaml.in (+75/-0)
Src/MatrixSwitch/config/data/MatrixSwitch.pc.in (+10/-0)
Src/MatrixSwitch/config/m4/acx_mpi.m4 (+96/-0)
Src/MatrixSwitch/config/m4/fortran.m4 (+81/-0)
Src/MatrixSwitch/config/m4/linalg.m4 (+59/-0)
Src/MatrixSwitch/config/m4/mpi.m4 (+381/-0)
Src/MatrixSwitch/config/m4/pspBLAS.m4 (+54/-0)
Src/MatrixSwitch/config/scripts/markdown (+1445/-0)
Src/MatrixSwitch/configure.ac (+690/-0)
Src/MatrixSwitch/doc/Doxyfile (+1869/-0)
Src/MatrixSwitch/doc/Makefile.am (+36/-0)
Src/MatrixSwitch/doc/configuring-MatrixSwitch.md (+375/-0)
Src/MatrixSwitch/doc/contributing-to-MatrixSwitch.md (+61/-0)
Src/MatrixSwitch/doc/data/msw_footer.html (+7/-0)
Src/MatrixSwitch/doc/data/msw_header.html (+41/-0)
Src/MatrixSwitch/doc/hacking-the-build-system.md (+240/-0)
Src/MatrixSwitch/examples/Makefile (+0/-24)
Src/MatrixSwitch/examples/Makefile.am (+53/-0)
Src/MatrixSwitch/examples/Makefile.manual (+41/-0)
Src/MatrixSwitch/examples/example1.F90 (+0/-127)
Src/MatrixSwitch/examples/example2.F90 (+0/-133)
Src/MatrixSwitch/examples/example3.F90 (+0/-156)
Src/MatrixSwitch/examples/example4.F90 (+0/-162)
Src/MatrixSwitch/examples/example_pddbc.F90 (+191/-0)
Src/MatrixSwitch/examples/example_pddbc_wrapper.F90 (+194/-0)
Src/MatrixSwitch/examples/example_pzdbc.F90 (+196/-0)
Src/MatrixSwitch/examples/example_pzdbc_wrapper.F90 (+197/-0)
Src/MatrixSwitch/examples/example_sdden.F90 (+160/-0)
Src/MatrixSwitch/examples/example_sdden_wrapper.F90 (+163/-0)
Src/MatrixSwitch/examples/example_szden.F90 (+165/-0)
Src/MatrixSwitch/examples/example_szden_wrapper.F90 (+168/-0)
Src/MatrixSwitch/examples/make.inc (+3/-0)
Src/MatrixSwitch/examples/make.inc.example (+4/-4)
Src/MatrixSwitch/quickcheck.sh (+176/-0)
Src/MatrixSwitch/src/Makefile (+7/-4)
Src/MatrixSwitch/src/Makefile.am (+66/-0)
Src/MatrixSwitch/src/Makefile.manual (+32/-0)
Src/MatrixSwitch/src/MatrixSwitch.F90 (+3397/-2422)
Src/MatrixSwitch/src/MatrixSwitch_m_add.F90 (+376/-0)
Src/MatrixSwitch/src/MatrixSwitch_m_copy.F90 (+1531/-0)
Src/MatrixSwitch/src/MatrixSwitch_m_register.F90 (+503/-0)
Src/MatrixSwitch/src/MatrixSwitch_m_set.F90 (+139/-0)
Src/MatrixSwitch/src/MatrixSwitch_mm_multiply.F90 (+1857/-0)
Src/MatrixSwitch/src/MatrixSwitch_ops.F90 (+238/-0)
Src/MatrixSwitch/src/MatrixSwitch_wrapper.F90 (+1135/-0)
Src/MatrixSwitch/src/MatrixSwitch_wrapper_params.F90 (+73/-0)
Src/MatrixSwitch/src/dependencies.mf (+29/-0)
Src/MatrixSwitch/src/make.inc (+6/-0)
Src/MatrixSwitch/src/make.inc.example (+6/-7)
Src/MatrixSwitch/wipeout.sh (+72/-0)
Src/changebasis.F90 (+0/-244)
Src/cranknic_evolg.F90 (+325/-0)
Src/cranknic_evolk.F90 (+201/-0)
Src/diag.F90 (+4/-0)
Src/dynamics.f (+0/-16)
Src/evolg.F90 (+0/-385)
Src/evolk.F90 (+0/-499)
Src/iotdxv.F (+161/-0)
Src/m_evolve.F90 (+51/-147)
Src/m_initwf.F90 (+93/-156)
Src/m_inversemm.F90 (+55/-0)
Src/m_iotddft.F90 (+39/-50)
Src/read_options.F90 (+19/-14)
Src/sankey_change_basis.F90 (+236/-0)
Src/siesta_forces.F90 (+2/-9)
Src/siesta_move.F (+2/-1)
Src/siesta_options.F90 (+11/-6)
Src/siesta_tddft.F90 (+26/-34)
Src/state_init.F (+5/-0)
Src/struct_init.F (+15/-2)
Src/units.f90 (+2/-0)
Src/wavefunctions.F90 (+135/-22)
Tests/Makefile (+2/-1)
Tests/Reference/TDDFT_Ge1.out (+649/-0)
Tests/Reference/TDDFT_Ge2.out (+1358/-0)
Tests/Reference/TDDFT_h2o1.out (+238/-216)
Tests/Reference/TDDFT_h2o2.out (+223/-187)
Tests/TDDFT_Ge/Ge.TDXV (+13/-0)
Tests/TDDFT_Ge/Makefile (+7/-0)
Tests/TDDFT_Ge/TDDFT_Ge.pseudos (+1/-0)
Tests/TDDFT_Ge/TDDFT_Ge1.fdf (+55/-0)
Tests/TDDFT_Ge/TDDFT_Ge2.fdf (+63/-0)
Tests/TDDFT_h2o/TDDFT_h2o1.fdf (+3/-3)
Tests/TDDFT_h2o/TDDFT_h2o2.fdf (+4/-4)
Tests/test_tddft.mk (+37/-24)
version.info (+4/-0)
Related source package recipes
Branch information
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
Branch metadata
- Branch format:
- Branch format 7
- Repository format:
- Bazaar repository format 2a (needs bzr 1.16 or later)
- Stacked on:
- lp:siesta
