- Committer: matthieu verstraete
- Date: 2018-12-12 13:12:19 UTC
- Revision ID: matthieu.jean.verstraete@gmail.com-20181212131219-qvtc20dzwhcvbp1i
updates of interface layer f90 with spglib
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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fdf
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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fdict
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391.1.491 | 8 years ago | Nick Papior Andersen | Updated fvar/NCDF to latest commits removed: Sr |
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Include
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Libs
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7 | 19 years ago | Alberto Garcia | siesta-1.0.13 -- first parallel version on cvs tru |
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MatrixSwitch
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458.2.6 | 8 years ago | Fabiano Corsetti | Added the MatrixSwitch library to the SIESTA sourc |
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MPI
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7 | 19 years ago | Alberto Garcia | siesta-1.0.13 -- first parallel version on cvs tru |
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ncdf
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462.42.1 | 7 years ago | Nick Papior | Updated fdict and ncdf to packages with smeka buil |
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Orphans
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462.15.1 | 9 years ago | Alberto Garcia | Merge trunk-sparse (a.k.a. trunk-scf) Merged the |
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SiestaXC
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236.1.35 | 14 years ago | Jose M. Soler | Added directory SiestaXC |
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spglib
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463 | 9 years ago | mverstra | included spglib sources - BSD license should be fi |
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wxml
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27 | 19 years ago | Alberto Garcia | Siesta 1.4.14 -- after atom electro decoupling + m |
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xmlparser
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77 | 18 years ago | Alberto Garcia | Integration of xml parser (SAX version) -- pdosxml |
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alloc.F90 |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 88.9 KB |
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amn.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 23.2 KB |
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arch.make |
462.14.1 | 8 years ago | Nick Papior | Merged Ramon SO changes + fixes - Merged Ramon's | 98 bytes |
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arw.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 24.4 KB |
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atm_types.f |
462.71.74 | 6 years ago | Alberto Garcia | Sync to trunk-680 (speed-ups in transport) | 7 KB |
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atmfuncs.f |
462.72.3 | 6 years ago | Alberto Garcia | Remove old structures in 'atom'. New lj projs gene | 28.5 KB |
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atmparams.f |
462.71.89 | 6 years ago | Alberto Garcia | Removal of comments and other cosmetics in some ro | 2.3 KB |
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atom.F |
462.1.256 | 5 years ago | Nick Papior | Merged r944-946, grdsam update, Filtering update 1 | 243 KB |
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atom_graph.F90 |
462.23.358 | 6 years ago | Alberto Garcia | Consolidate treatment of KB and LDAU projectors in | 15.1 KB |
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atom_options.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.2 KB |
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atomlist.f |
462.23.289 | 6 years ago | Nick Papior | Maintenance of total-spin calculations Now the va | 13.3 KB |
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atomlwf.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 25 KB |
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automatic_cell.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.5 KB |
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bands.F |
462.1.277 | 5 years ago | Nick Papior | Merged r1014 | 20.7 KB |
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basic_func.inc |
391.1.47 | 11 years ago | Nick Papior Andersen | Initial commit, separated Array2D into precision a | 392 bytes |
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basic_type.inc |
462.97.5 | 5 years ago | Alberto Garcia | Add doc file for real-space grid. Some doc fixes | 5.4 KB |
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basis_enthalpy.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.5 KB |
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basis_io.F |
462.1.251 | 5 years ago | Nick Papior | Enabled pjnl_j in ion.nc files Now KB projectors | 35.9 KB |
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basis_specs.f |
462.71.74 | 6 years ago | Alberto Garcia | Sync to trunk-680 (speed-ups in transport) | 41.7 KB |
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basis_types.f |
462.71.74 | 6 years ago | Alberto Garcia | Sync to trunk-680 (speed-ups in transport) | 30.7 KB |
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bessph.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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bonds.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.6 KB |
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born_charge.F |
462.49.4 | 6 years ago | Nick Papior | Fixed remaining changes required for only using th | 3.2 KB |
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broadcast_basis.F |
462.71.89 | 6 years ago | Alberto Garcia | Removal of comments and other cosmetics in some ro | 9.2 KB |
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broadcast_projections.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.2 KB |
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broyden_optim.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 14.9 KB |
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bsc_cellxc.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 31.7 KB |
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bsc_xcmod.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.4 KB |
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bsd.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 410 bytes |
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cart2frac.f |
462.25.1 | 7 years ago | Alberto Garcia | Fixes for further standards compliance Some chang | 4.3 KB |
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cell_broyden_optim.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 12.1 KB |
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cell_fire_optim.F |
462.1.74 | 7 years ago | Nick Papior | Removed fdf_global module - The fdf library inher | 10 KB |
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cellsubs.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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cellxc_mod.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.5 KB |
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cgvc.F |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 13.5 KB |
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cgvc_zmatrix.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 19.2 KB |
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cgwf.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 15.6 KB |
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chemical.f |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 6 KB |
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chempot.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 35.2 KB |
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chkdim.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.7 KB |
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chkgmx.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.8 KB |
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class_Data1D.F90 |
462.1.264 | 5 years ago | Alberto Garcia | Removal of some non-standard constructs In order | 2.1 KB |
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class_Data1D.T90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 5.5 KB |
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class_Data2D.F90 |
462.1.264 | 5 years ago | Alberto Garcia | Removal of some non-standard constructs In order | 1.8 KB |
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class_Data2D.T90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 5.9 KB |
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class_Distribution.F90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 10.3 KB |
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class_Fstack_Data1D.F90 |
391.1.599 | 8 years ago | Nick Papior Andersen | Improved classes and added a new class * Added Fs | 670 bytes |
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class_Fstack_Pair_Data1D.F90 |
391.1.599 | 8 years ago | Nick Papior Andersen | Improved classes and added a new class * Added Fs | 770 bytes |
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class_Fstack_Pair_Geometry_SpData2D.F90 |
391.1.219 | 9 years ago | Nick Papior Andersen | Bugfix for makefiles make dep with T90 files * Th | 318 bytes |
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class_Fstack_Pair_SpData1D.F90 |
391.1.318 | 9 years ago | Nick Papior Andersen | Merging of trunk into ts-scf * m_rhog and m_diis | 800 bytes |
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class_Geometry.F90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 4.8 KB |
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class_OrbitalDistribution.F90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 22 KB |
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class_Pair_Data1D.F90 |
391.1.318 | 9 years ago | Nick Papior Andersen | Merging of trunk into ts-scf * m_rhog and m_diis | 661 bytes |
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class_Pair_Geometry_SpData2D.F90 |
391.1.219 | 9 years ago | Nick Papior Andersen | Bugfix for makefiles make dep with T90 files * Th | 307 bytes |
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class_Pair_SpData1D.F90 |
391.1.318 | 9 years ago | Nick Papior Andersen | Merging of trunk into ts-scf * m_rhog and m_diis | 712 bytes |
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class_Sparsity.F90 |
462.97.5 | 5 years ago | Alberto Garcia | Add doc file for real-space grid. Some doc fixes | 13.2 KB |
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class_SpData1D.F90 |
391.1.318 | 9 years ago | Nick Papior Andersen | Merging of trunk into ts-scf * m_rhog and m_diis | 2.6 KB |
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class_SpData1D.T90 |
462.94.1 | 5 years ago | Alberto Garcia | Update some documentation | 6.6 KB |
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class_SpData2D.F90 |
391.1.68 | 11 years ago | Nick Papior Andersen | Cleaned up the class names and references in the c | 2.3 KB |
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class_SpData2D.T90 |
462.94.1 | 5 years ago | Alberto Garcia | Update some documentation | 8.3 KB |
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class_TriMat.F90 |
391.1.75 | 11 years ago | Nick Papior Andersen | Added electrode TYPE and generalized TriMat3, bugf | 2 KB |
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class_TriMat.T90 |
462.77.10 | 6 years ago | Nick Papior | Tried to speed up the Gf - Gf^dagger extraction fr | 12.6 KB |
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coceri.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.1 KB |
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compute_dm.F |
462.1.283 | 5 years ago | Nick Papior | Merged r1024-1036, GR-pulay, OMM-reuse and test up | 10 KB |
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compute_ebs_shift.F90 |
432.9.4 | 10 years ago | Alberto Garcia | Implement Ef shift estimation Using H for the cur | 1.1 KB |
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compute_energies.F90 |
462.76.1 | 6 years ago | Nick Papior | Updated H0_offsite to be a class-object Also fixe | 13.1 KB |
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compute_max_diff.F90 |
462.1.92 | 7 years ago | Nick Papior | Run all tests, solved merge problems and updated c | 2.5 KB |
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compute_norm.F |
462.14.1 | 8 years ago | Nick Papior | Merged Ramon SO changes + fixes - Merged Ramon's | 1 KB |
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compute_pw_matrix.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 6 KB |
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compute_rhog.F |
462.84.1 | 5 years ago | Alberto Garcia | Enable auxcell operation in diag*g and pdos*g rout | 2.5 KB |
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conjgr.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.6 KB |
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conjgr_old.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.1 KB |
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constr.f90 |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 1.2 KB |
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coor.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 12.1 KB |
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coxmol.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 1.7 KB |
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cpu_time.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 544 bytes |
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cranknic_evolg.F90 |
471 | 5 years ago | matthieu verstraete | updated to latest master branch of spglib and fixe | 11.6 KB |
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cranknic_evolk.F90 |
462.87.1 | 5 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 6.8 KB |
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create_Sparsity_SC.F90 |
462.62.4 | 6 years ago | Nick Papior | Major speedup in small device regions in very larg | 19.6 KB |
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create_Sparsity_Union.F90 |
462.62.4 | 6 years ago | Nick Papior | Major speedup in small device regions in very larg | 14.9 KB |
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cross.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 590 bytes |
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debugmpi.F |
462.25.1 | 7 years ago | Alberto Garcia | Fixes for further standards compliance Some chang | 3 KB |
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delk.F90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 21.3 KB |
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denmat.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 15.4 KB |
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denmatlomem.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 17.3 KB |
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densematrix.f90 |
462.1.283 | 5 years ago | Nick Papior | Merged r1024-1036, GR-pulay, OMM-reuse and test up | 2.2 KB |
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detover.F |
462.23.241 | 6 years ago | Nick Papior | Bugfix for memory-allocation names In diagonalize | 7.1 KB |
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dfscf.f |
462.71.92 | 6 years ago | Alberto Garcia | Sync to trunk-688: Clarify code in dfscf for SOC ( | 14.1 KB |
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dhscf.F |
462.1.270 | 5 years ago | Nick Papior | Merged r993-995, real-space self-energies | 75.5 KB |
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diag.F90 |
462.1.273 | 5 years ago | Nick Papior | Merged r1001-1003, diag-memory leak and single-k G | 66.9 KB |
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diag2g.F |
462.1.245 | 5 years ago | Alberto Garcia | Merged 4.1 r933-934: EDM setting; diag*g and pdos* | 13.8 KB |
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diag2k.F |
462.71.85 | 6 years ago | Alberto Garcia | Remove irrelevant differences with trunk version | 18.5 KB |
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diag3g.F |
462.1.245 | 5 years ago | Alberto Garcia | Merged 4.1 r933-934: EDM setting; diag*g and pdos* | 13 KB |
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diag3k.F |
462.71.85 | 6 years ago | Alberto Garcia | Remove irrelevant differences with trunk version | 18.1 KB |
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diag_option.F90 |
462.1.165 | 6 years ago | Nick Papior | Merged 4.1 r739-746 | 10.8 KB |
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diagg.F |
462.85.1 | 5 years ago | Nick Papior | Re-instantiated Gamma were appropriate The main r | 12 KB |
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diagk.F |
462.49.18 | 6 years ago | Nick Papior | Small bug-fixes and corrections from before this b | 17.9 KB |
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diagk_file.F |
391.1.769 | 7 years ago | Nick Papior | Merged in trunk 508 (SOC) | 13.8 KB |
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diagkp.F |
462.49.5 | 6 years ago | Nick Papior | Enabled NumberOfEigenstates for all diag* routines | 19.8 KB |
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diagon.F |
462.1.283 | 5 years ago | Nick Papior | Merged r1024-1036, GR-pulay, OMM-reuse and test up | 13.4 KB |
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diagonalizeHk.F90 |
462.23.454 | 5 years ago | Nick Papior | Fixed r1009 for band calculations Now the densema | 13.9 KB |
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diagpol.f |
462.49.4 | 6 years ago | Nick Papior | Fixed remaining changes required for only using th | 5.8 KB |
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diagsprl.F |
391.1.769 | 7 years ago | Nick Papior | Merged in trunk 508 (SOC) | 20.4 KB |
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die.F |
462.43.18 | 6 years ago | Alberto Garcia | Remove contents of MESSAGES file at initialization | 3.2 KB |
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die.F90 |
391.1.34 | 12 years ago | Alberto Garcia | Use alloc module and proper 'die' routine in class | 833 bytes |
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digcel.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.1 KB |
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dipole.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.1 KB |
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dismin.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.3 KB |
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dm_charge.F90 |
462.23.456 | 5 years ago | Nick Papior | Fixed OpenMP charge calculation, thanks to Matthie | 1.6 KB |
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dnaefs.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.6 KB |
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domain_decom.F |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 38.2 KB |
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doping_uniform.F |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 5.7 KB |
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dot.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 538 bytes |
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dynamics.f |
462.53.36 | 6 years ago | Rafi Ullah | Undone the XV change for tddft-restart. *Fix for | 71.9 KB |
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egandd.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 11.9 KB |
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eggbox.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 6.1 KB |
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electrostatic.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 8.1 KB |
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ener3.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 13.8 KB |
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ener3lomem.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 10 KB |
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errorf.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 13.5 KB |
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extrae_eventllist.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 3.8 KB |
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extrae_module.f90 |
462.26.2 | 7 years ago | Alberto Garcia | Remove non-standard declarations | 5.9 KB |
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extrapolateSpData2D.F90 |
462.91.4 | 5 years ago | Nick Papior | Finished the implementation of the supercell chang | 1.4 KB |
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extrapolon.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 6.7 KB |
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f2kcli.F90 |
297.1.33 | 14 years ago | Alberto Garcia | Fix DEFS_PREFIX | 8.3 KB |
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f2kcli_manual.txt |
128 | 18 years ago | Alberto Garcia | First stage of copyright stamping All files in Src | 27.6 KB |
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f_ppexsi_interface.F90 |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 138 bytes |
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fdf_extra.F90 |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 8 KB |
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fermid.F |
462.1.264 | 5 years ago | Alberto Garcia | Removal of some non-standard constructs In order | 16.9 KB |
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fft.F |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 23 KB |
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fft1d.F |
462.43.9 | 7 years ago | Alberto Garcia | Remove cml dependency in SiestaXC | 63.2 KB |
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files.f |
458.2.20 | 7 years ago | Rafi Ullah | Synced to trunk-552 * Changed the manual to confo | 1.5 KB |
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final_H_f_stress.F |
462.1.282 | 5 years ago | Nick Papior | Merged r1022-1023, grid-cell-sampling grid and TSD | 14.1 KB |
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find_kgrid.F |
462.23.219 | 6 years ago | Nick Papior | Merged r542 | 11.3 KB |
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fire_optim.F |
462.1.74 | 7 years ago | Nick Papior | Removed fdf_global module - The fdf library inher | 10.7 KB |
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flook_siesta.F90 |
462.23.306 | 6 years ago | Nick Papior | Lua-interactive, line-ending ; runs, bug-fix for d | 25.4 KB |
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forhar.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 10.6 KB |
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fsiesta_mpi.F90 |
462.9.8 | 8 years ago | Alberto Garcia | Revise mentions to now-standalone ATOM program. Re | 24 KB |
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fsiesta_pipes.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 12.3 KB |
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fsiesta_sockets.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 12.7 KB |
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fsockets.f90 |
462.4.17 | 8 years ago | Alberto Garcia | Added Util/Sockets with examples. Fixed null termi | 11.2 KB |
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Fstack.T90 |
462.94.1 | 5 years ago | Alberto Garcia | Update some documentation | 7.3 KB |
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general.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 405 bytes |
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geom_helper.f90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 7.6 KB |
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get_kpoints_scale.f90 |
462.23.45 | 7 years ago | Alberto Garcia | Include recent patchlogs from 4.0 Some recent bug | 2.6 KB |
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get_target_stress.f |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 2.6 KB |
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globalise.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 45 KB |
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gradient.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 12.8 KB |
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gradientlomem.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 14.2 KB |
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grdsam.F |
462.23.463 | 5 years ago | Nick Papior | Merged r586-587, bugfix for grid-cell sampling and | 19 KB |
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hsparse.F |
462.1.234 | 6 years ago | Alberto Garcia | Merged 4.1, r910-918 | 18.7 KB |
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ibm.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 362 bytes |
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ibm_pessl.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 9.4 KB |
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idiag.f |
462.44.1 | 6 years ago | Alberto Garcia | First stage of merging 4.0-522 (aiida patch) | 3.4 KB |
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init_output.F90 |
462.23.223 | 6 years ago | Nick Papior | Ensured that siesta information gets printed befor | 2.4 KB |
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initatom.f |
462.71.89 | 6 years ago | Alberto Garcia | Removal of comments and other cosmetics in some ro | 6.6 KB |
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initparallel.F |
432.2.122 | 7 years ago | Alberto Garcia | Sync to trunk-537 (removal of fdf_global_get + fix | 9.2 KB |
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interpolation.f90 |
462.9.62 | 6 years ago | Nick Papior | Final edits for read/write of floating orbitals A | 22.4 KB |
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intrinsic_missing.F90 |
462.1.265 | 5 years ago | Nick Papior | Merged r970-980, lots of small bug-fixes for TS/TB | 57.3 KB |
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inver.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.3 KB |
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io.f |
462.23.383 | 5 years ago | Alberto Garcia | Use code from m_io in io.f Avoid two separate imp | 1.6 KB |
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iocg.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 3 KB |
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iodm.F |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 15.1 KB |
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iodm_netcdf.F90 |
462.14.1 | 8 years ago | Nick Papior | Merged Ramon SO changes + fixes - Merged Ramon's | 14.7 KB |
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iodmhs_netcdf.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 20.8 KB |
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ioeig.f |
462.23.352 | 6 years ago | Nick Papior | Merged r575, merged io-precision | 3.6 KB |
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iofa.f90 |
462.23.370 | 5 years ago | Nick Papior | Increased precision for FA/FC files (also added so | 1.5 KB |
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iogrid_netcdf.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 12.9 KB |
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iokp.f |
462.23.352 | 6 years ago | Nick Papior | Merged r575, merged io-precision | 1.3 KB |
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iolwf.F |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 12.2 KB |
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iomd.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.1 KB |
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iopipes.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.6 KB |
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iosockets.F90 |
462.23.398 | 5 years ago | Nick Papior | Merged r584, bugfix for printing out too much | 11.3 KB |
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iotdxv.F |
462.53.44 | 6 years ago | Rafi Ullah | Small issue with restart fixed. modified: Src/ | 4.7 KB |
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iowfs_netcdf.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 7.1 KB |
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ioxv.F |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.5 KB |
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iozm.F |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.6 KB |
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ipack.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2 KB |
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kgrid.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 6.3 KB |
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kgridinit.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 10.5 KB |
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kinefsm.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 7.3 KB |
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kpoint_convert.f90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 2.4 KB |
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kpoint_dos.F90 |
462.87.1 | 5 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 1.5 KB |
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kpoint_ldos.F90 |
462.87.1 | 5 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 2 KB |
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kpoint_pdos.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 2 KB |
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kpoint_scf.F90 |
462.87.1 | 5 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 1.4 KB |
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kpoint_t.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 18.3 KB |
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ksv.f |
462.23.454 | 5 years ago | Nick Papior | Fixed r1009 for band calculations Now the densema | 22.2 KB |
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ksvinit.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 7.5 KB |
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ldau.F |
462.19.1 | 7 years ago | Nick Papior | Fixed LDA+U and non GGA-PBE calculations - The LD | 30.5 KB |
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ldau_specs.f |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 79 KB |
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lenstr.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.3 KB |
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linpack.F |
462.23.45 | 7 years ago | Alberto Garcia | Include recent patchlogs from 4.0 Some recent bug | 8.7 KB |
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listsc.f |
462.71.85 | 6 years ago | Alberto Garcia | Remove irrelevant differences with trunk version | 3.7 KB |
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local_DOS.F90 |
462.1.267 | 5 years ago | Nick Papior | Remaning fixes for the merge, now si_pdos_kgrid wo | 5.4 KB |
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m_broyddj.f90 |
462.43.1 | 7 years ago | Alberto Garcia | Use MESSAGES file as summary | 8.7 KB |
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m_broyddj_nocomm.f90 |
462.44.1 | 6 years ago | Alberto Garcia | First stage of merging 4.0-522 (aiida patch) | 10.5 KB |
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m_broyden_mixing.f |
462.14.1 | 8 years ago | Nick Papior | Merged Ramon SO changes + fixes - Merged Ramon's | 8.7 KB |
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m_cell.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2 KB |
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m_char.f90 |
391.1.510 | 8 years ago | Nick Papior Andersen | Forgot adding the m_char file added: Src/m_char | 1.7 KB |
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m_charge_add.F90 |
462.34.2 | 7 years ago | Nick Papior | Fixed reading a grid in serial, lp:1639812 - The | 19.3 KB |
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m_check_walltime.f90 |
462.9.41 | 6 years ago | Nick Papior | Fixes fdf-name for maxwalltime and the variable de | 428 bytes |
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m_chess.F90 |
462.1.278 | 5 years ago | Nick Papior | Fixed CheSS module to not expose non-existing rout | 22.9 KB |
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m_cite.F90 |
462.1.233 | 6 years ago | Nick Papior | Merged r905-909, small fixes here and there, impro | 9.8 KB |
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m_convergence.f90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 2 KB |
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m_digest_nnkp.F90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 31.1 KB |
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m_diis.F90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 9.6 KB |
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m_dipol.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 409 bytes |
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m_dminim.F90 |
462.23.471 | 5 years ago | Nick Papior | Final fix for OMM with high debug flags Now the p | 98.8 KB |
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m_dscfcomm.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 11.2 KB |
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m_efield.F |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 13.6 KB |
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m_energies.F90 |
462.1.249 | 5 years ago | Nick Papior | Merged r937, DE_NEGF calculation | 4.2 KB |
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m_eo.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 492 bytes |
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m_evolve.F90 |
462.1.245 | 5 years ago | Alberto Garcia | Merged 4.1 r933-934: EDM setting; diag*g and pdos* | 1.9 KB |
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m_exp_coord.F90 |
462.42.1 | 7 years ago | Nick Papior | Updated fdict and ncdf to packages with smeka buil | 6.5 KB |
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m_fft_gpfa.F |
462.25.1 | 7 years ago | Alberto Garcia | Fixes for further standards compliance Some chang | 67.7 KB |
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m_filter.f90 |
462.23.386 | 5 years ago | Nick Papior | Cleaned m_filter.f90 routine The filtering used a | 30.3 KB |
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m_fire.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.5 KB |
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m_fire_mixing.f |
462.1.74 | 7 years ago | Nick Papior | Removed fdf_global module - The fdf library inher | 6.6 KB |
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m_fire_para.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.1 KB |
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m_fixed.F90 |
462.33.1 | 7 years ago | Nick Papior | Constraints with MD was not working, fixes lp:1640 | 33.3 KB |
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m_forces.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 626 bytes |
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m_gauss_fermi_17.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_18.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_19.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_20.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_22.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_24.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_26.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 218 KB |
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m_gauss_fermi_28.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 219 KB |
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m_gauss_fermi_30.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 219 KB |
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m_gauss_fermi_inf.f90 |
391.1.130 | 10 years ago | Nick Papior Andersen | Changed the Gauss-Fermi contours only up to 17 poi | 219 KB |
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m_gauss_quad.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 30.5 KB |
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m_geom_aux.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 6.2 KB |
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m_geom_box.f90 |
462.23.249 | 6 years ago | Nick Papior | Clean-up in manual, MaxSCFIterations are now incre | 6.4 KB |
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m_geom_coord.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 12.2 KB |
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m_geom_objects.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 1.9 KB |
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m_geom_plane.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 16.2 KB |
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m_geom_square.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 18.6 KB |
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m_getopts.f90 |
300.1.34 | 13 years ago | Alberto Garcia | Fix test in m_getopts A double if test gives prob | 5.9 KB |
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m_handle_sparse.F90 |
462.91.19 | 5 years ago | Nick Papior | Re-added the copy-supercell routines which may be | 42.7 KB |
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m_hartree_add.F90 |
462.34.2 | 7 years ago | Nick Papior | Fixed reading a grid in serial, lp:1639812 - The | 16.3 KB |
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m_hs_matrix.f90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 45.8 KB |
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m_hsx.F |
462.84.2 | 5 years ago | Alberto Garcia | HSX files always contain the 'indxuo' array The H | 19.1 KB |
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m_initwf.F90 |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 17.2 KB |
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m_integrate.f90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 10.7 KB |
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m_interpolate.f90 |
391.1.687 | 8 years ago | Nick Papior Andersen | Reduced the need for initialization of ipvt in int | 7.8 KB |
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m_inversemm.F90 |
462.54.1 | 6 years ago | Nick Papior | Fixes for running TDDFT branch on my box, reduced | 1.4 KB |
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m_io.f |
462.23.383 | 5 years ago | Alberto Garcia | Use code from m_io in io.f Avoid two separate imp | 5.4 KB |
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m_io_s.F90 |
462.23.119 | 7 years ago | Nick Papior | Fixed memory leaks in fdict, and transiesta relate | 36.8 KB |
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m_io_yaml.F90 |
462.81.3 | 5 years ago | Alberto Garcia | Remove Transiesta pre-processed items | 7.1 KB |
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m_iodipol.F90 |
462.1.113 | 7 years ago | Nick Papior | Removed paste function from the TDDFT merge | 1.9 KB |
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m_iodm.F90 |
462.91.5 | 5 years ago | Nick Papior | Cleaned reading DM files | 4.4 KB |
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m_iodm_old.F |
462.60.2 | 6 years ago | Alberto Garcia | Fix nspin in some I/O routines | 25.5 KB |
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m_iorho.F |
462.55.2 | 6 years ago | Nick Papior | Removed all references to paste in Src/* All past | 18.3 KB |
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m_iostruct.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.3 KB |
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m_iotddft.F90 |
462.1.264 | 5 years ago | Alberto Garcia | Removal of some non-standard constructs In order | 5.6 KB |
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m_iterator.f90 |
391.1.259 | 9 years ago | Nick Papior Andersen | Update for preparing merging tbtrans * Added proc | 27.8 KB |
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m_kinetic.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 741 bytes |
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m_mat_invert.F90 |
462.23.202 | 6 years ago | Nick Papior | Updated dH method to be a dH and dSE This is nece | 12.8 KB |
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m_matdiag.F90 |
471 | 5 years ago | matthieu verstraete | updated to latest master branch of spglib and fixe | 4.6 KB |
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m_matio.F90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 10.1 KB |
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m_matswinvers.F90 |
458.2.7 | 8 years ago | Rafi Ullah | Rafi Ullah 2016-05-26 TDDFT (gamma point) parallel | 4.6 KB |
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m_memory.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.7 KB |
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m_mesh_node.F90 |
462.23.378 | 5 years ago | Nick Papior | Updated debugging messages in the mesh_node routin | 8.3 KB |
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m_mixing.F90 |
462.23.464 | 5 years ago | Nick Papior | Fixed GR-pulay history step Now the GR pulay vari | 73 KB |
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m_mixing_scf.F90 |
462.23.29 | 7 years ago | Nick Papior | Bug discovered when running linear-kick and MD - | 9.1 KB |
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m_monitor.F90 |
391.1.730 | 8 years ago | Nick Papior | Add GPL notices and headers for the new ts-scf fil | 5.9 KB |
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m_mpi_utils.F |
462.1.219 | 6 years ago | Alberto Garcia | Merged r888: Produce json timing report. More item | 10.5 KB |
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m_ncdf_io.F90 |
462.23.415 | 5 years ago | Nick Papior | Bugfix in ncdf-siesta module, .nc was created befo | 40.8 KB |
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m_ncdf_siesta.F90 |
462.1.275 | 5 years ago | Nick Papior | Merged r1006-1012, lots of fixes preparing for 4.1 | 29.1 KB |
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m_new_dm.F90 |
462.1.269 | 5 years ago | Nick Papior | Merged r991-992, documentation and TSDE save only | 64.1 KB |
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m_noccbands.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.8 KB |
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m_ntm.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 442 bytes |
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m_options.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 818 bytes |
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m_orderbands.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 10.7 KB |
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m_os.F90 |
391.1.740 | 8 years ago | Nick Papior | enh: changed AllGather to AllReduce (MPI_LAnd) mo | 3 KB |
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m_overkkneig.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 21.9 KB |
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m_partial_charges.F |
462.43.1 | 7 years ago | Alberto Garcia | Use MESSAGES file as summary | 12.9 KB |
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m_pexsi.F90 |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 1.7 KB |
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m_pexsi_dos.F90 |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 13.7 KB |
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m_pexsi_driver.F90 |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 41.3 KB |
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m_pexsi_local_dos.F90 |
462.23.343 | 6 years ago | Alberto Garcia | Update import of qs,efs in pexsi_local_dos code | 17 KB |
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m_pivot.F90 |
462.77.1 | 6 years ago | Nick Papior | Fixed disconnected graph creation (in CG) This co | 5.6 KB |
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m_pivot_array.f90 |
391.1.274 | 9 years ago | Nick Papior Andersen | Added timings for tbtrans * Removed some unused v | 814 bytes |
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m_pivot_methods.F90 |
462.23.389 | 5 years ago | Nick Papior | Trying to circumvent an ancient intel compiler bug | 99.6 KB |
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m_planewavematrix.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.5 KB |
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m_planewavematrixvar.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.1 KB |
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m_pulay.F90 |
462.71.89 | 6 years ago | Alberto Garcia | Removal of comments and other cosmetics in some ro | 24.1 KB |
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m_redist_spmatrix.F90 |
462.26.3 | 7 years ago | Alberto Garcia | Fix minor syntax glitch and update PEXSI .html fil | 18.1 KB |
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m_region.F90 |
462.62.4 | 6 years ago | Nick Papior | Major speedup in small device regions in very larg | 56.5 KB |
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m_rhog.F90 |
462.23.298 | 6 years ago | Nick Papior | Fixed charge mixing with transiesta When performi | 18.5 KB |
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m_rmaxh.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 448 bytes |
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m_sparse.F90 |
462.91.8 | 5 years ago | Nick Papior | Added more descriptions about the converting of sp | 16 KB |
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m_sparsity_handling.F90 |
462.23.435 | 5 years ago | Nick Papior | Finalized real-space GF testing Now real-space GF | 25.8 KB |
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m_spin.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 12.5 KB |
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m_steps.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 592 bytes |
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m_stress.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 697 bytes |
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m_supercell.F90 |
462.97.1 | 5 years ago | Alberto Garcia | Carry over remaining comments from supercell merge | 3.1 KB |
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m_svd.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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m_syms.F90 |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 9.5 KB |
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m_target_stress.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 4.8 KB |
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m_test_io.F90 |
462.91.2 | 5 years ago | Nick Papior | Added nsc to DM output Now the first record in DM | 1.6 KB |
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m_timer.F90 |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 31 KB |
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m_transiesta.F90 |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 23.4 KB |
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m_trialorbitalclass.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 15.6 KB |
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m_trimat_invert.F90 |
462.23.309 | 6 years ago | Nick Papior | Bugfix for very large systems tbtrans/transiesta | 13.7 KB |
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m_ts_aux.F90 |
462.1.264 | 5 years ago | Alberto Garcia | Removal of some non-standard constructs In order | 1.1 KB |
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m_ts_cctype.f90 |
462.77.8 | 6 years ago | Nick Papior | Enabled reading a user-defined energy contour for | 7.2 KB |
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m_ts_charge.F90 |
462.23.444 | 5 years ago | Nick Papior | Fixed output of Buffer charge in SCF | 22.6 KB |
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m_ts_chem_pot.F90 |
462.23.402 | 5 years ago | Nick Papior | Fixed documentation for PHtrans Several places th | 15.8 KB |
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m_ts_contour.f90 |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 4.1 KB |
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m_ts_contour_eq.f90 |
462.23.435 | 5 years ago | Nick Papior | Finalized real-space GF testing Now real-space GF | 51.1 KB |
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m_ts_contour_neq.f90 |
462.23.435 | 5 years ago | Nick Papior | Finalized real-space GF testing Now real-space GF | 27.4 KB |
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m_ts_debug.F90 |
391.1.263 | 9 years ago | Nick Papior Andersen | Added OpenMP support in TranSIESTA, added GEMM_3M | 3.6 KB |
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m_ts_dm_update.F90 |
462.23.453 | 5 years ago | Nick Papior | Final fix for real-space SE Also made some checks | 27 KB |
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m_ts_elec_se.F90 |
462.23.439 | 5 years ago | Nick Papior | Fixed too small work array for huge electrodes com | 21.4 KB |
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m_ts_electrode.F90 |
462.62.3 | 6 years ago | Nick Papior | Fixed OpenMP compilation and checked tbtrans Chec | 57.6 KB |
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m_ts_electype.F90 |
462.23.457 | 5 years ago | Nick Papior | Allowed +/- for real-space SE When using the real | 73.2 KB |
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m_ts_full_scat.F90 |
462.23.191 | 6 years ago | Nick Papior | Changed internal Gamma array to be i (Sigma - Sigm | 12.3 KB |
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m_ts_fullg.F90 |
462.23.439 | 5 years ago | Nick Papior | Fixed too small work array for huge electrodes com | 25.4 KB |
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m_ts_fullk.F90 |
462.1.273 | 5 years ago | Nick Papior | Merged r1001-1003, diag-memory leak and single-k G | 28.2 KB |
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m_ts_gf.F90 |
462.23.441 | 5 years ago | Nick Papior | Reduced disk-space usage for Gamma-only electrodes | 36.8 KB |
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m_ts_global_vars.f90 |
462.23.454 | 5 years ago | Nick Papior | Fixed r1009 for band calculations Now the densema | 1.9 KB |
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m_ts_hartree.F90 |
462.23.457 | 5 years ago | Nick Papior | Allowed +/- for real-space SE When using the real | 19.5 KB |
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m_ts_io.F90 |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 47.5 KB |
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m_ts_io_contour.f90 |
391.1.743 | 8 years ago | Nick Papior | Default contour parts as line - Defaulting the co | 1.9 KB |
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m_ts_io_ctype.f90 |
462.23.430 | 5 years ago | Nick Papior | Allowed multiple electrodes to automatically set t | 31.1 KB |
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m_ts_iodm.F90 |
462.91.5 | 5 years ago | Nick Papior | Cleaned reading DM files | 4.8 KB |
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m_ts_method.f90 |
462.77.10 | 6 years ago | Nick Papior | Tried to speed up the Gf - Gf^dagger extraction fr | 7.7 KB |
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m_ts_mumps_init.F90 |
462.23.439 | 5 years ago | Nick Papior | Fixed too small work array for huge electrodes com | 13.7 KB |
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m_ts_mumps_scat.F90 |
462.23.191 | 6 years ago | Nick Papior | Changed internal Gamma array to be i (Sigma - Sigm | 4.3 KB |
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m_ts_mumpsg.F90 |
462.23.439 | 5 years ago | Nick Papior | Fixed too small work array for huge electrodes com | 23.9 KB |
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m_ts_mumpsk.F90 |
462.1.273 | 5 years ago | Nick Papior | Merged r1001-1003, diag-memory leak and single-k G | 24.9 KB |
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m_ts_options.F90 |
462.1.282 | 5 years ago | Nick Papior | Merged r1022-1023, grid-cell-sampling grid and TSD | 57.7 KB |
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m_ts_pivot.F90 |
462.23.433 | 5 years ago | Nick Papior | Enabled real-space self-energies Now TranSiesta/T | 36.9 KB |
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m_ts_rgn2trimat.F90 |
462.23.395 | 5 years ago | Nick Papior | Cleaned routines in TS modules There were some ro | 38.1 KB |
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m_ts_sparse.F90 |
462.23.453 | 5 years ago | Nick Papior | Final fix for real-space SE Also made some checks | 25.1 KB |
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m_ts_sparse_helper.F90 |
462.23.453 | 5 years ago | Nick Papior | Final fix for real-space SE Also made some checks | 36 KB |
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m_ts_tdir.f90 |
462.34.3 | 7 years ago | Nick Papior | Allowed slab-dipole correction for N-electrodes, l | 167 bytes |
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m_ts_tri_common.F90 |
462.23.395 | 5 years ago | Nick Papior | Cleaned routines in TS modules There were some ro | 10.3 KB |
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m_ts_tri_init.F90 |
462.23.461 | 5 years ago | Nick Papior | Removed Metis pivoting in TranSiesta analyze It * | 25.3 KB |
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m_ts_tri_scat.F90 |
462.23.411 | 5 years ago | Nick Papior | Bugfix for the offset in the A calculation. This | 21.2 KB |
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m_ts_trig.F90 |
462.23.453 | 5 years ago | Nick Papior | Final fix for real-space SE Also made some checks | 31.8 KB |
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m_ts_trik.F90 |
462.1.273 | 5 years ago | Nick Papior | Merged r1001-1003, diag-memory leak and single-k G | 33.1 KB |
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m_ts_trimat_invert.F90 |
462.23.394 | 5 years ago | Nick Papior | Bugfix for initialization of variable A variable | 23.1 KB |
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m_ts_voltage.F90 |
462.23.413 | 5 years ago | Nick Papior | Bugfix when using elec-box in the Hartree solution | 23.1 KB |
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m_ts_weight.F90 |
462.23.467 | 5 years ago | Nick Papior | Another try at cleaning up tests for running trans | 28.8 KB |
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m_uuid.f90 |
391.1.30 | 12 years ago | Alberto Garcia | Completed new framework for extrapolation The ext | 19.6 KB |
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m_wallclock.f90 |
462.55.1 | 6 years ago | Nick Papior | Fixed closing of files at the end of siesta run S | 1 KB |
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m_walltime.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.7 KB |
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m_writedelk.F |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 12.4 KB |
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m_zminim.F90 |
462.55.2 | 6 years ago | Nick Papior | Removed all references to paste in Src/* All past | 110 KB |
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madelung.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.2 KB |
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Makefile |
474 | 5 years ago | matthieu verstraete | merged trunk | 74.9 KB |
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makefile.lit |
432.2.109 | 8 years ago | Alberto Garcia | Avoid stopping the program when the solver does no | 490 bytes |
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matel_registry.F90 |
462.72.2 | 6 years ago | Alberto Garcia | Reset matel registry code. Clarify atm_types struc | 9.6 KB |
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md_out.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 8.4 KB |
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memory.F |
462.25.1 | 7 years ago | Alberto Garcia | Fixes for further standards compliance Some chang | 6.7 KB |
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memory_all.F90 |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 703 bytes |
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memory_snapshot.f90 |
432.9.2 | 10 years ago | Alberto Garcia | Monitoring of memory peaks by calls to getrusage() | 201 bytes |
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memoryinfo.F |
462.25.1 | 7 years ago | Alberto Garcia | Fixes for further standards compliance Some chang | 1.9 KB |
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mesh.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.1 KB |
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meshcomm.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.3 KB |
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meshdscf.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 24.2 KB |
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meshphi.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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meshsubs.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 54.5 KB |
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metaforce.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 6.1 KB |
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minvec.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.1 KB |
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mixer.F |
462.71.81 | 6 years ago | Alberto Garcia | Further control over the output of orbital magneti | 5.6 KB |
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mmio.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 28.8 KB |
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mmn.F90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 15 KB |
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mneighb.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 40.4 KB |
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molecularmechanics.F90 |
462.1.92 | 7 years ago | Nick Papior | Run all tests, solved merge problems and updated c | 32.1 KB |
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moments.F |
462.71.81 | 6 years ago | Alberto Garcia | Further control over the output of orbital magneti | 10.6 KB |
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moremeshsubs.F |
462.34.2 | 7 years ago | Nick Papior | Fixed reading a grid in serial, lp:1639812 - The | 119 KB |
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moreParallelSubs.F90 |
432.2.114 | 7 years ago | Alberto Garcia | Sync to trunk-492 (after GPL and a few fixes) | 28 KB |
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mulliken.F |
462.71.105 | 6 years ago | Alberto Garcia | Sync to trunk-691: CML dicRefs, Harris 'conv', occ | 20.5 KB |
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naefs.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.8 KB |
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nag.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 407 bytes |
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new_matel.f |
462.71.94 | 6 years ago | Alberto Garcia | Re-fix known issues kept active for debugging purp | 21.3 KB |
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nlefsm.f |
462.1.241 | 5 years ago | Alberto Garcia | Improve and document the handling of the SOC SR-SO | 41.3 KB |
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normalize_dm.F90 |
462.23.114 | 7 years ago | Nick Papior | Change of mix_scf_first based on DM input Based o | 3.6 KB |
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obc.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4 KB |
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obj_setup.sh |
469 | 5 years ago | matthieu verstraete | merged in trunk - now lets see if anything compile | 1.8 KB |
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object_debug.F90 |
391.1.32 | 12 years ago | Alberto Garcia | Support TranSiesta logic in new_dm routine. Config | 860 bytes |
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ofc.f90 |
462.23.380 | 5 years ago | Nick Papior | Merged r579-582, merged tests, ofc unit and madelu | 3.2 KB |
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on_subs.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 15.4 KB |
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onmod.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2 KB |
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optical.F |
462.23.454 | 5 years ago | Nick Papior | Fixed r1009 for band calculations Now the densema | 24 KB |
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ordern.F |
462.9.84 | 6 years ago | Alberto Garcia | Add missing 'dictRef' attributes to some CML prope | 14.1 KB |
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outcell.f |
462.27.4 | 7 years ago | Alberto Garcia | Fixed namespace declarations, etc. ccViz works | 2.2 KB |
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outcoor.f |
462.55.3 | 6 years ago | Nick Papior | Simple work-around for alloc_report Now the alloc | 5.4 KB |
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overfsm.f90 |
462.23.366 | 5 years ago | Alberto Garcia | Fix argument errors in new overfsm routine A few | 5.5 KB |
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overlap.f |
462.23.328 | 6 years ago | Alberto Garcia | Merged r558-561: JSON timing; NRTAB compatibility | 5.3 KB |
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overlap_gradient.f90 |
462.1.253 | 5 years ago | Nick Papior | Enabled gradient of S output Now one can store th | 3.1 KB |
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Pair.T90 |
462.94.1 | 5 years ago | Alberto Garcia | Update some documentation | 3.8 KB |
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parallel.F |
462.49.4 | 6 years ago | Nick Papior | Fixed remaining changes required for only using th | 2.8 KB |
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parallelsubs.F |
462.44.1 | 6 years ago | Alberto Garcia | First stage of merging 4.0-522 (aiida patch) | 22.1 KB |
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parsing.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 7.3 KB |
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pdos.F |
462.23.454 | 5 years ago | Nick Papior | Fixed r1009 for band calculations Now the densema | 14.7 KB |
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pdos2g.F |
462.84.1 | 5 years ago | Alberto Garcia | Enable auxcell operation in diag*g and pdos*g rout | 10.2 KB |
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pdos2k.F |
462.69.2 | 6 years ago | Nick Papior | Removed unnecessary calculations in PDOS | 11.6 KB |
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pdos3g.F |
462.1.245 | 5 years ago | Alberto Garcia | Merged 4.1 r933-934: EDM setting; diag*g and pdos* | 9.7 KB |
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pdos3k.F |
462.71.90 | 6 years ago | Alberto Garcia | Removal of comments and other cosmetics in more ro | 11.8 KB |
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pdosg.F |
462.69.1 | 6 years ago | Nick Papior | Clarified phase usages in PDOS routines I have go | 9.6 KB |
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pdosk.F |
462.69.1 | 6 years ago | Nick Papior | Clarified phase usages in PDOS routines I have go | 12.6 KB |
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pdoskp.F |
462.69.3 | 6 years ago | Nick Papior | Amended pdoskp for the details outlined in the pre | 13.6 KB |
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periodic_table.f |
462.14.1 | 8 years ago | Nick Papior | Merged Ramon SO changes + fixes - Merged Ramon's | 8.8 KB |
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pexsi-dos.lit |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 20.4 KB |
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pexsi-ldos.lit |
462.23.289 | 6 years ago | Nick Papior | Maintenance of total-spin calculations Now the va | 21.5 KB |
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pexsi-solver.lit |
432.2.128 | 7 years ago | Alberto Garcia | Use SIESTA__PEXSI as symbol, and .LDOS. instead of | 54.5 KB |
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phirphi.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.7 KB |
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phirphi_opt.f |
462.1.25 | 8 years ago | Nick Papior | empty merge for rel-4.0 | 25.3 KB |
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pixmol.f |
462.23.218 | 6 years ago | Nick Papior | Merged r541 | 1.7 KB |
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plcharge.F |
462.58.17 | 6 years ago | Alberto Garcia | Removed old_atmfuncs The tables formerly in 'old_ | 4.4 KB |
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poison.F |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 7.3 KB |
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post_scf_work.F |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 6.7 KB |
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precision.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.6 KB |
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print_spin.F90 |
462.71.75 | 6 years ago | Alberto Garcia | Sync to trunk-683: spin monitoring, json timing re | 2 KB |
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printmatrix.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.2 KB |
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projected_DOS.F90 |
462.1.267 | 5 years ago | Nick Papior | Remaning fixes for the merge, now si_pdos_kgrid wo | 4.5 KB |
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propor.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.3 KB |
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proximity_check.F |
462.59.1 | 6 years ago | Nick Papior | Made transiesta intrinsic to siesta. This commit | 2.1 KB |
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pseudopotential.f |
462.23.266 | 6 years ago | Nick Papior | Merged r546, Bessel ion-writes | 17.3 KB |
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pspltm1.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 11 KB |
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pxf.F90 |
453.1.5 | 7 years ago | Alberto Garcia | Sync with trunk-503 Update NOTICE.txt to include | 3.1 KB |
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qsort.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.6 KB |
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radfft.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 10.6 KB |
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radial.f |
462.1.244 | 5 years ago | Nick Papior | Merged r927-932, ion table precision, transiesta f | 4.6 KB |
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randomg.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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read_options.F90 |
474 | 5 years ago | matthieu verstraete | merged trunk | 65.7 KB |
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read_xc_info.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 3.4 KB |
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readsp.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 2.8 KB |
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reclat.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.1 KB |
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redcel.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 4.4 KB |
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redist-spmatrix.lit |
462.26.3 | 7 years ago | Alberto Garcia | Fix minor syntax glitch and update PEXSI .html fil | 20.8 KB |
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register_rfs.F90 |
462.72.2 | 6 years ago | Alberto Garcia | Reset matel registry code. Clarify atm_types struc | 5.5 KB |
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reinit.F |
462.59.2 | 6 years ago | Nick Papior | Cleaned up the last details for the TS merge Now | 10.1 KB |
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remove_intramol_pressure.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.8 KB |
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reoptical.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 6.4 KB |
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reord.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3.2 KB |
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reordpsi.F |
462.23.241 | 6 years ago | Nick Papior | Bugfix for memory-allocation names In diagonalize | 5.3 KB |
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restructSpData2D.F90 |
462.94.4 | 5 years ago | Alberto Garcia | Comment restruct_Data and children | 5.4 KB |
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rhofft.F |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 2.9 KB |
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rhooda.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3 KB |
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rhoofd.F90 |
462.75.1 | 6 years ago | Alberto Garcia | Simplify rhoofd | 13.3 KB |
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rhoofdsp.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 12.8 KB |
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rusage.f90 |
432.9.2 | 10 years ago | Alberto Garcia | Monitoring of memory peaks by calls to getrusage() | 1.2 KB |
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sankey_change_basis.F90 |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 7.8 KB |
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save_density_matrix.F90 |
462.1.282 | 5 years ago | Nick Papior | Merged r1022-1023, grid-cell-sampling grid and TSD | 5 KB |
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savepsi.F |
462.23.241 | 6 years ago | Nick Papior | Bugfix for memory-allocation names In diagonalize | 2.9 KB |
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scalapack_extra.F |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 146 KB |
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scfconvergence_test.F |
462.71.105 | 6 years ago | Alberto Garcia | Sync to trunk-691: CML dicRefs, Harris 'conv', occ | 6.2 KB |
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schecomm.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 6.8 KB |
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setatomnodes.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 28.1 KB |
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setspatial.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 10.4 KB |
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setup_H0.F |
462.1.241 | 5 years ago | Alberto Garcia | Improve and document the handling of the SOC SR-SO | 7.2 KB |
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setup_hamiltonian.F |
462.1.245 | 5 years ago | Alberto Garcia | Merged 4.1 r933-934: EDM setting; diag*g and pdos* | 10.1 KB |
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setup_ordern_indexes.F90 |
432.2.114 | 7 years ago | Alberto Garcia | Sync to trunk-492 (after GPL and a few fixes) | 3.3 KB |
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sgi.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 906 bytes |
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shaper.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5 KB |
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show_distribution.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.3 KB |
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siesta.F |
462.1.237 | 5 years ago | Alberto Garcia | Merged 4.1, r920-921: YAML infrastructure; TS test | 3.1 KB |
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siesta2wannier90.F90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 13.3 KB |
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siesta_analysis.F |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 19.5 KB |
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siesta_cml.f90 |
462.27.9 | 7 years ago | Alberto Garcia | Add cmlAddComment. Fix rows/columns bug The "prop | 1.5 KB |
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siesta_cmlsubs.F90 |
462.27.5 | 7 years ago | Alberto Garcia | Complete functionality. Missing cosmetics | 4 KB |
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siesta_dicts.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 14.2 KB |
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siesta_end.F |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 4.9 KB |
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siesta_forces.F90 |
462.1.269 | 5 years ago | Nick Papior | Merged r991-992, documentation and TSDE save only | 27.3 KB |
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siesta_geom.F90 |
462.91.13 | 5 years ago | Nick Papior | Updated description in the code for the correction | 1.8 KB |
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siesta_init.F |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 24.6 KB |
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siesta_master.f90 |
462.1.74 | 7 years ago | Nick Papior | Removed fdf_global module - The fdf library inher | 12.9 KB |
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siesta_move.F |
462.1.227 | 6 years ago | Alberto Garcia | Merged 4.1, r898-899: spin-in-scf docs; remove pri | 18.2 KB |
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siesta_options.F90 |
473 | 5 years ago | matthieu verstraete | partition sym routines and new namespace new vers | 15.2 KB |
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siesta_tddft.F90 |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 5.2 KB |
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sockets.c |
462.4.14 | 8 years ago | Jose M Soler | Unix sockets implemented (M.Ceriotti) modified: | 7.9 KB |
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sorting.f |
462.26.1 | 7 years ago | Alberto Garcia | Merge 4.0-501 and fix other vanilla g95 complaints | 8.1 KB |
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sparse_matrices.F90 |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 7.9 KB |
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spatial.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.3 KB |
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spglib_f03.f90 |
478 | 5 years ago | matthieu verstraete | updates of interface layer f90 with spglib | 27.1 KB |
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spher_harm.f |
462.9.31 | 7 years ago | Nick Papior | Memory leak fixed in spher_harm.f A memory leak w | 22.7 KB |
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spinorbit.f |
462.1.266 | 5 years ago | Nick Papior | Merged r981-987, supercell-merge, closing of fdf-b | 11.3 KB |
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state_analysis.F |
477 | 5 years ago | matthieu verstraete | wrap spglib in CPP and clean code without -DSIESTA | 6.5 KB |
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state_init.F |
462.1.281 | 5 years ago | Nick Papior | Merged r1018-1021, documentation updates | 30.3 KB |
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struct_init.F |
462.53.44 | 6 years ago | Rafi Ullah | Small issue with restart fixed. modified: Src/ | 9.4 KB |
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sys.F |
462.44.1 | 6 years ago | Alberto Garcia | First stage of merging 4.0-522 (aiida patch) | 3.2 KB |
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t3e.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 492 bytes |
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tangle.sh |
432.2.86 | 8 years ago | Alberto Garcia | Use org-mode for tangling pexsi sources added: | 582 bytes |
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timer.F90 |
462.50.7 | 6 years ago | Stephan Mohr | added the possibility to specify units together wi | 3.7 KB |
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timer_tree.f90 |
462.23.328 | 6 years ago | Alberto Garcia | Merged r558-561: JSON timing; NRTAB compatibility | 11.9 KB |
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timestamp.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1.9 KB |
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transition_rate.F |
462.55.3 | 6 years ago | Nick Papior | Simple work-around for alloc_report Now the alloc | 12 KB |
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ts_init.F90 |
462.1.273 | 5 years ago | Nick Papior | Merged r1001-1003, diag-memory leak and single-k G | 7.5 KB |
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ts_kpoint_scf.F90 |
462.87.1 | 5 years ago | Nick Papior | Enabled an LDOS kgrid instead of the SCF one This | 2.7 KB |
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ts_show_regions.f90 |
391.1.729 | 8 years ago | Nick Papior | Add GPL notices and headers * Include proper head | 4.1 KB |
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typecell.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 3 KB |
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uncell.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 4.8 KB |
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units.f90 |
462.53.43 | 6 years ago | Rafi Ullah | A flag added to chose between matrix inversion opt | 1.4 KB |
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vacuum_level.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 2.5 KB |
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version.F90 |
462.59.2 | 6 years ago | Nick Papior | Cleaned up the last details for the TS merge Now | 3.1 KB |
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vmat.F90 |
462.71.85 | 6 years ago | Alberto Garcia | Remove irrelevant differences with trunk version | 18.2 KB |
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vmatsp.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 16.1 KB |
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vmb.F |
462.33.1 | 7 years ago | Nick Papior | Constraints with MD was not working, fixes lp:1640 | 8.2 KB |
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volcel.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 653 bytes |
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walltime.c |
192.10.6 | 14 years ago | Alberto Garcia | Cosmetic changes for portability A block of code | 391 bytes |
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wavefunctions.F90 |
462.87.3 | 5 years ago | Nick Papior | Merged trunk-708 | 11.4 KB |
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write_inp_wannier.F90 |
462.23.45 | 7 years ago | Alberto Garcia | Include recent patchlogs from 4.0 Some recent bug | 37.6 KB |
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write_md_record.F |
462.23.447 | 5 years ago | Nick Papior | Fixed MD calculations and CDF.Save (non-compatible | 1.8 KB |
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write_orb_indx.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 5.2 KB |
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write_raw_efs.f90 |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 1 KB |
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write_subs.F |
462.82.3 | 5 years ago | Alberto Garcia | Add output line for split-sr-so. Fix final energy | 28.5 KB |
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writewave.F |
462.1.277 | 5 years ago | Nick Papior | Merged r1014 | 26.6 KB |
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xc.f |
462.23.168 | 6 years ago | Alberto Garcia | Merged 4.0 r525 (More robust treatment of nspin=4 | 90.9 KB |
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xlf.f |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 406 bytes |
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xml.f |
462.9.64 | 6 years ago | Nick Papior | Extended PDOS files with more metadata The PDOS x | 2.1 KB |
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zm_broyden_optim.F |
462.96.1 | 5 years ago | Nick Papior | Implemented closing of the majority of commonly us | 15.7 KB |
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zm_fire_optim.F |
462.1.74 | 7 years ago | Nick Papior | Removed fdf_global module - The fdf library inher | 13.5 KB |
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zmatrix.F |
462.8.1 | 8 years ago | Alberto Garcia | Prepare GPL release * Include proper headers * A | 63.7 KB |
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