| .. |
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Include
|
Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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Libs
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Removed makefile-based build system and updated documentation
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2023-09-22 10:04:27 +00:00 |
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MPI
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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MatrixSwitch
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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Orphans
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Fixed some memory leaks (merge fix from rel-4.0 branch)
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2019-11-08 22:25:42 +01:00 |
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easy-fdict
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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easy-ncdf
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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fdict
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Removed makefile-based build system and updated documentation
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2023-09-22 10:04:27 +00:00 |
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libsys
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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libunits
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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libxc-compat
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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ncdf
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Removed makefile-based build system and updated documentation
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2023-09-22 10:04:27 +00:00 |
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ncps
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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nvtx-profiling
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Add support for profiling with NVTX
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2023-12-13 14:15:33 +00:00 |
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pexsi-solver
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Interface to the ELSI library of solvers
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2023-12-30 06:42:39 +00:00 |
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psoplib/src
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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stubs
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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wxml
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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xmlparser
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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CMakeLists.txt
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restructuring of cmake for shared + project-targets
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2024-06-19 07:16:02 +00:00 |
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Fstack.T90
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Remove tabs, DOS eols, and dummy arg conflicts
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2018-11-23 11:32:56 +01:00 |
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Pair.T90
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Update some documentation
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2018-09-03 17:00:28 +02:00 |
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alloc.F90
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Extended functionality of de_alloc/re_alloc for logical, integer, and complex arrays.
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2023-09-21 16:56:37 +02:00 |
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alloc_handlers_m.F90
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removed never-used routines
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2023-06-06 10:30:06 +02:00 |
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amn.F90
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Rework registry operations for Wannier case.
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2023-12-13 14:24:40 +00:00 |
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arch.make
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Updateing trunk-479 SIESTA version to include on-site J. Ferrer's Spin-Orbit approach
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2016-02-15 11:36:09 +01:00 |
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arw.f
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Add libsys functionality -- serial, no MPI
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2023-05-08 15:09:37 +02:00 |
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atm_types.f
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Import small fixes from SIESTA-HONPAS
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2023-03-28 11:32:12 +02:00 |
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atmfuncs.f
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M(4.1): LDAU->DFTU + TS write
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2020-11-26 12:51:03 +01:00 |
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atmparams.f
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Partial merge: vpot in atom
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2019-02-12 12:24:14 +01:00 |
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atom.F
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Detect missing valence PAO, fix occupation of lower-lying states, and checks
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2024-06-18 22:01:03 +00:00 |
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atom_graph.F90
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Workarounds for LLVM flang 13.0.0.
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2021-12-22 13:27:12 +00:00 |
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atom_options.F90
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Wrap more debugging output in atom routines
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2022-01-13 16:19:05 +01:00 |
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atomlist.f
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mnt: changed LDAU to DFTU
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2020-11-24 10:58:14 +01:00 |
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atomlwf.F
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Add libsys functionality -- serial, no MPI
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2023-05-08 15:09:37 +02:00 |
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automatic_cell.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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bands.F
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Interface to the ELSI library of solvers
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2023-12-30 06:42:39 +00:00 |
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basic_func.inc
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Initial commit, separated Array2D into precision and datatypes
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2013-02-25 23:04:11 +01:00 |
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basic_type.inc
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Fix 'die' external interface
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2018-12-04 14:21:43 +01:00 |
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basis_enthalpy.f90
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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basis_io.F
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trying to remove backspace in basis_io
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2024-06-19 09:11:00 +02:00 |
|
basis_specs.f
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Fixed spin info printing and basis spec bug.
|
2024-06-25 13:24:27 +02:00 |
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basis_types.f
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Detect missing valence PAO, fix occupation of lower-lying states, and checks
|
2024-06-18 22:01:03 +00:00 |
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bessph.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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bloch_unfold.F90
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enh: large refactor in ts+tbt methods
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2022-04-29 08:19:25 +02:00 |
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bonds.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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born_charge.F
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Fixed remaining changes required for only using the new diag.F90
|
2017-07-14 14:17:28 +02:00 |
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broadcast_basis.F
|
Enhance options for pseudopotential file handling
|
2023-02-28 14:54:44 +00:00 |
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broadcast_fdf_struct.F90
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bug: Use proper communicator in fdf broadcaster
|
2022-11-05 17:55:06 +01:00 |
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broadcast_projections.F
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Implementation of on-the-fly interface with wannier90
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2023-09-22 09:20:17 +00:00 |
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broyden_optim.F
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Sync to trunk-744
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2018-10-28 00:30:12 +02:00 |
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bsc_cellxc.F
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Add libsys functionality -- serial, no MPI
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2023-05-08 15:09:37 +02:00 |
|
bsd.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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byte_count.F90
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enh: added byte_count_t%add_type
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2022-05-05 09:37:50 +02:00 |
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cart2frac.f
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Remove tabs, DOS eols, and dummy arg conflicts
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2018-11-23 11:32:56 +01:00 |
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cell_broyden_optim.F
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Implemented closing of the majority of commonly used blocks
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2018-09-09 21:46:08 +02:00 |
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cell_fire_optim.F
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Merge trunk-psml
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2016-10-26 12:15:41 +02:00 |
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cellsubs.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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cgvc.F
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Implemented closing of the majority of commonly used blocks
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2018-09-09 21:46:08 +02:00 |
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cgvc_zmatrix.F
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Implemented closing of the majority of commonly used blocks
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2018-09-09 21:46:08 +02:00 |
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cgwf.F
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mnt: cleaned lots of type conversions that may be important
|
2021-03-25 12:38:02 +01:00 |
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chemical.f
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(bug) Fix length-limits problem for ps_file_spec + cosmetic fix
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2023-09-08 17:00:52 +02:00 |
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chempot.F
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Add libsys functionality -- serial, no MPI
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2023-05-08 15:09:37 +02:00 |
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chkdim.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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chkgmx.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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class_Data1D.F90
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Added class_*3D to allow for NC/SOC transiesta implementation
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2018-11-23 21:49:23 +01:00 |
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class_Data1D.T90
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merge: merged rel-4.1 into master
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2020-02-21 11:42:52 +01:00 |
|
class_Data2D.F90
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Added class_*3D to allow for NC/SOC transiesta implementation
|
2018-11-23 21:49:23 +01:00 |
|
class_Data2D.T90
|
merge: merged rel-4.1 into master
|
2020-02-21 11:42:52 +01:00 |
|
class_Data3D.F90
|
Added class_*3D to allow for NC/SOC transiesta implementation
|
2018-11-23 21:49:23 +01:00 |
|
class_Data3D.T90
|
Removed tabs in 3D T90 files
|
2018-12-02 01:37:50 +01:00 |
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class_Distribution.F90
|
Merge 4.0-501 and fix other vanilla g95 complaints
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2016-09-13 15:22:20 +02:00 |
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class_Fstack_Data1D.F90
|
Improved classes and added a new class
|
2015-09-29 13:22:50 +02:00 |
|
class_Fstack_Pair_Data1D.F90
|
Improved classes and added a new class
|
2015-09-29 13:22:50 +02:00 |
|
class_Fstack_Pair_Geometry_SpData2D.F90
|
Bugfix for makefiles make dep with T90 files
|
2014-07-29 22:46:27 +00:00 |
|
class_Fstack_Pair_SpData1D.F90
|
Merging of trunk into ts-scf
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2015-01-27 14:25:15 +00:00 |
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class_Geometry.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
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class_OrbitalDistribution.F90
|
Add GPL notices and headers
|
2016-03-01 15:24:48 +01:00 |
|
class_Pair_Data1D.F90
|
Merging of trunk into ts-scf
|
2015-01-27 14:25:15 +00:00 |
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class_Pair_Geometry_SpData2D.F90
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Bugfix for makefiles make dep with T90 files
|
2014-07-29 22:46:27 +00:00 |
|
class_Pair_SpData1D.F90
|
Merging of trunk into ts-scf
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2015-01-27 14:25:15 +00:00 |
|
class_SpData1D.F90
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Added class_*3D to allow for NC/SOC transiesta implementation
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2018-11-23 21:49:23 +01:00 |
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class_SpData1D.T90
|
Update some documentation
|
2018-09-03 17:00:28 +02:00 |
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class_SpData2D.F90
|
Added class_*3D to allow for NC/SOC transiesta implementation
|
2018-11-23 21:49:23 +01:00 |
|
class_SpData2D.T90
|
mnt: added sparsity_dim to SpData3D
|
2020-11-26 13:31:21 +01:00 |
|
class_SpData3D.F90
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Added class_*3D to allow for NC/SOC transiesta implementation
|
2018-11-23 21:49:23 +01:00 |
|
class_SpData3D.T90
|
Fixes issue 186
|
2022-05-18 15:34:36 +02:00 |
|
class_Sparsity.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
class_TriMat.F90
|
Remove dcmplx, dreal, cdabs, cdexp, 'system'. Use f2003 flush, abort.
|
2018-11-27 15:28:55 +01:00 |
|
class_TriMat.T90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
cli_m.f90
|
Update content of files following renaming.
|
2021-09-23 07:22:45 +02:00 |
|
coceri.f
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
compute_dm.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
compute_ebs_shift.F90
|
Implement Ef shift estimation
|
2013-11-19 16:29:38 +01:00 |
|
compute_energies.F90
|
get rid of not essential changes
|
2021-03-16 13:02:29 +01:00 |
|
compute_max_diff.F90
|
Removed all collapse OMP statements
|
2019-08-20 15:20:52 +02:00 |
|
compute_norm.F
|
Merged Ramon SO changes + fixes
|
2016-03-21 23:47:29 +01:00 |
|
compute_pw_matrix.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
configured_values_m.F90.in
|
fixed writing out GPU options for ELPA
|
2024-05-16 14:00:33 +02:00 |
|
conjgr.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
conjgr_old.f
|
Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
|
constr.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
coor.F
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
coxmol.f
|
Merged r541
|
2017-10-10 21:27:53 +02:00 |
|
cpu_time.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
cranknic_evolg.F90
|
Use kind argument for 'real()'
|
2018-11-28 23:32:17 +01:00 |
|
cranknic_evolk.F90
|
maint: beautified TD-DFT output
|
2020-10-09 20:09:09 +02:00 |
|
create_Sparsity_SC.F90
|
Major speedup in small device regions in very large systems
|
2018-04-07 20:57:43 +02:00 |
|
create_Sparsity_Union.F90
|
Major speedup in small device regions in very large systems
|
2018-04-07 20:57:43 +02:00 |
|
cross.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
debugmpi.F
|
Fixes for further standards compliance
|
2016-09-09 17:12:09 +02:00 |
|
delk.F90
|
maint: cleaned OpenMP codes all-around
|
2020-02-19 13:05:05 +01:00 |
|
denmat.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
denmatlomem.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
densematrix.f90
|
Final fix for OMM with high debug flags
|
2018-11-02 10:03:25 +01:00 |
|
detover.F
|
Use kind argument for 'real()'
|
2018-11-28 23:32:17 +01:00 |
|
dfscf.f
|
Merged r1084-1089, merged lots of small fixes, iosockets
|
2019-08-13 09:30:54 +02:00 |
|
dftu.F
|
Remove debugging statements in some files
|
2022-07-20 19:09:12 +02:00 |
|
dftu_specs.f
|
Changes to allow compilation with nvfortran
|
2023-12-15 14:34:45 +00:00 |
|
dhscf.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
diag.F90
|
Handle the string key for enabling GPU operation in the ELPA interface
|
2024-05-13 08:56:28 +00:00 |
|
diag2g.F
|
Merged r1090-1092, 4.1-wfs
|
2019-08-19 09:03:26 +02:00 |
|
diag2k.F
|
Merge from 4.1: fixes for NC/SOC when 'neigwanted' is less than no_u
|
2020-06-08 10:08:19 +02:00 |
|
diag2kp.F90
|
bug: fixed correct weights for k-points
|
2020-05-28 13:44:18 +02:00 |
|
diag2kp_velocity.F90
|
enh: greatly speeded up communication and NC+SOC BB
|
2023-01-31 14:00:13 +01:00 |
|
diag2kspiral.F90
|
maint: changed sign and diag-spiral code
|
2020-10-26 20:34:08 +01:00 |
|
diag3g.F
|
Remove debugging statements in some files
|
2022-07-20 19:09:12 +02:00 |
|
diag3k.F
|
Merge from 4.1: fixes for NC/SOC when 'neigwanted' is less than no_u
|
2020-06-08 10:08:19 +02:00 |
|
diag3kp.F90
|
bug: fixed correct weights for k-points
|
2020-05-28 13:44:18 +02:00 |
|
diag3kp_velocity.F90
|
enh: greatly speeded up communication and NC+SOC BB
|
2023-01-31 14:00:13 +01:00 |
|
diag_option.F90
|
fixed writing out GPU options for ELPA
|
2024-05-16 14:00:33 +02:00 |
|
diagg.F
|
Minor changes to conform to F2003 standard
|
2020-07-13 08:49:44 +02:00 |
|
diagk.F
|
bug: fixed correct weights for k-points
|
2020-05-28 13:44:18 +02:00 |
|
diagk_file.F
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
diagkp.F
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
diagkp_velocity.F90
|
enh: greatly speeded up communication and NC+SOC BB
|
2023-01-31 14:00:13 +01:00 |
|
diagmemory.F
|
Merge trunk-psml
|
2016-10-26 12:15:41 +02:00 |
|
diagon.F
|
Wrap and move velocity_shift check for ParallelOverk
|
2023-03-23 08:32:48 +01:00 |
|
diagonalizeHk.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
diagpol.f
|
Fixed remaining changes required for only using the new diag.F90
|
2017-07-14 14:17:28 +02:00 |
|
digcel.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
dipole.F90
|
enh: minor changes to finalize for the release
|
2021-01-19 15:36:45 +01:00 |
|
dismin.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
dm_charge.F90
|
Removed all collapse OMP statements
|
2019-08-20 15:20:52 +02:00 |
|
dnaefs.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
domain_decom.F
|
Add GPL notices and headers
|
2016-03-01 15:24:48 +01:00 |
|
doping_uniform.F
|
maint: cleaned OpenMP codes all-around
|
2020-02-19 13:05:05 +01:00 |
|
dot.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
dynamics.F
|
Fixed precision issue in Nose.
|
2023-12-11 14:26:52 +01:00 |
|
egandd.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
eggbox.F
|
maint: cleaned manual and clean-ups on utilities
|
2023-09-22 20:48:34 +02:00 |
|
electrostatic.f
|
moved CH_OVERLAP print-out into debug print
|
2024-05-15 10:21:45 +00:00 |
|
ener3.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
ener3lomem.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
errorf.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
extrae_eventllist.F90
|
Merged r981-987, supercell-merge, closing of fdf-blocks, dev-docs
|
2018-09-12 15:49:21 +02:00 |
|
extrae_module.f90
|
Remove non-standard declarations
|
2016-09-13 18:40:40 +02:00 |
|
extrapolateSpData2D.F90
|
maint: cleaned OpenMP codes all-around
|
2020-02-19 13:05:05 +01:00 |
|
extrapolon.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
fdf_extra.F90
|
(wip) Incorporation of libfdf as external library
|
2023-02-01 17:49:38 +01:00 |
|
fermid.F
|
maint: fixed Pi usage in MP distribution
|
2023-09-22 20:48:34 +02:00 |
|
fft.F
|
Merge fixes from 'rel-4.1'
|
2022-05-30 16:38:11 +02:00 |
|
fft1d.F
|
mnt: cleaned lots of type conversions that may be important
|
2021-03-25 12:38:02 +01:00 |
|
files.f
|
Small additional increase to label length as suggested by Nick.
|
2021-09-20 12:16:29 +02:00 |
|
final_H_f_stress.F
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
find_kgrid.F
|
Merged r542
|
2017-10-10 21:47:15 +02:00 |
|
fire_optim.F
|
maint: added CODATA units for vmb, dynamics and fire code
|
2023-09-22 20:48:34 +02:00 |
|
flook_siesta.F90
|
ensured that Lua code always uses the correct units
|
2023-09-22 21:38:52 +02:00 |
|
fold_auxcell.f90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
forhar.F
|
Merge master: allow different nsm factors in mesh distributions
|
2020-11-23 17:26:01 +01:00 |
|
fsiesta_mpi.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
fsiesta_pipes.F90
|
Fixed SIESTA Subroutine examples/tests
|
2024-06-18 10:36:48 +00:00 |
|
fsiesta_sockets.F90
|
Fixed SIESTA Subroutine examples/tests
|
2024-06-18 10:36:48 +00:00 |
|
fsockets.f90
|
Added Util/Sockets with examples. Fixed null termination in fsockets.f90
|
2015-06-29 17:01:45 +02:00 |
|
general.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
geom_helper.f90
|
Merge 4.0-501 and fix other vanilla g95 complaints
|
2016-09-13 15:22:20 +02:00 |
|
get_kpoints_scale.f90
|
enh: changed default of LatticeConstant for Parameters/Vectors
|
2023-02-14 20:36:18 +01:00 |
|
get_target_stress.f
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
globalise.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
gradient.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
gradientlomem.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
grdsam.F
|
bug: Fix broadcast of fdf command-line options. Proper block debugging
|
2023-02-24 15:45:27 +01:00 |
|
gridxc_wrappers.F90
|
Fixed linker errors for static libraries
|
2023-06-02 22:29:28 +02:00 |
|
grimme_dispersion_m.F90
|
Added support for D3 dispersion corrections (Federico Pedron)
|
2022-12-13 14:09:49 +00:00 |
|
hamann.f90
|
New heuristics. Mostly works, with tighter parameters
|
2017-02-02 16:17:57 +01:00 |
|
hsparse.F
|
Changes for fixing CheSS compilation
|
2023-12-22 13:16:21 +00:00 |
|
ibm.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
ibm_pessl.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
idiag.f
|
First stage of merging 4.0-522 (aiida patch)
|
2017-07-01 02:59:38 +02:00 |
|
init_output.f90
|
Update content of files following renaming.
|
2021-09-23 07:22:45 +02:00 |
|
initatom.f
|
Import small fixes from SIESTA-HONPAS
|
2023-03-28 11:32:12 +02:00 |
|
initparallel.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
interpolation.f90
|
Sync to trunk-749
|
2018-12-02 01:30:05 +01:00 |
|
intrinsic_missing.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
inver.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
io.f
|
Use code from m_io in io.f
|
2018-07-09 22:11:14 +02:00 |
|
io_hsx.F90
|
bug: fixed reading/writing sparse stuff
|
2021-12-11 12:25:05 +01:00 |
|
io_sparse.F90
|
mnt: changed MPI_ISSend to MPI_ISend
|
2022-05-09 10:56:26 +02:00 |
|
iocg.f
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
iodm.F
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
iodm_netcdf.F90
|
Merged Ramon SO changes + fixes
|
2016-03-21 23:47:29 +01:00 |
|
iodmhs_netcdf.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
ioeig.f
|
Fixed instances when having exactly N orbitals resulted in an extra empty line.
|
2023-09-20 08:07:31 +00:00 |
|
iofa.f90
|
Added TSFA/TSFAC forces output for transiesta updated atoms
|
2019-09-25 10:39:40 +02:00 |
|
iogrid_netcdf.F90
|
Wrong indices when reading/writing serial stuff
|
2023-11-08 17:19:01 +01:00 |
|
iokp.f
|
Enabled large precision outputs in EIG, KP and PDOS files
|
2018-05-07 09:36:34 +02:00 |
|
iolwf.F
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
iomd.f
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
iopipes.F90
|
Restore 'use sys' idioms to minimize changes wrt master
|
2021-09-28 18:10:44 +02:00 |
|
iosockets.F90
|
Restore 'use sys' idioms to minimize changes wrt master
|
2021-09-28 18:10:44 +02:00 |
|
iotdxv.F
|
Small issue with restart fixed.
|
2017-10-04 16:56:38 +02:00 |
|
iowfs_netcdf.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
ioxv.F
|
Merged r541
|
2017-10-10 21:27:53 +02:00 |
|
iozm.F
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
ipack.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
kgrid.F
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
kgridinit.F
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
kinefsm.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
kpoint_convert.f90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
kpoint_dos.F90
|
Enabled an LDOS kgrid instead of the SCF one
|
2018-06-26 10:16:55 +02:00 |
|
kpoint_ldos.F90
|
Enabled an LDOS kgrid instead of the SCF one
|
2018-06-26 10:16:55 +02:00 |
|
kpoint_pdos.F90
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
kpoint_scf.F90
|
Enabled an LDOS kgrid instead of the SCF one
|
2018-06-26 10:16:55 +02:00 |
|
kpoint_t.F90
|
Changes to allow compilation with nvfortran
|
2023-12-15 14:34:45 +00:00 |
|
ksv.f
|
maint: updated all units in Siesta to follow CODATA-2018
|
2023-09-22 20:48:34 +02:00 |
|
ksvinit.F
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
linpack.F
|
Remove dcmplx, dreal, cdabs, cdexp, 'system'. Use f2003 flush, abort.
|
2018-11-27 15:28:55 +01:00 |
|
listsc.f
|
bug: removed lots of memory leaks for k-point sampling
|
2020-11-09 11:59:43 +01:00 |
|
local_DOS.F90
|
Merged r1112-1113, TBtrans bug fixed
|
2019-09-04 15:05:31 +02:00 |
|
m_broyddj.f90
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
m_broyddj_nocomm.f90
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
m_broyden_mixing.f
|
Merged Ramon SO changes + fixes
|
2016-03-21 23:47:29 +01:00 |
|
m_cell.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_char.f90
|
Forgot adding the m_char file
|
2015-07-06 15:26:37 +02:00 |
|
m_charge_add.F90
|
Fixed reading a grid in serial, lp:1639812
|
2016-11-14 12:45:57 +01:00 |
|
m_check_walltime.f90
|
Fixes fdf-name for maxwalltime and the variable declaration
|
2017-07-02 10:44:19 +02:00 |
|
m_chempotwann.F90
|
Fixes to preprocessing markup after recent merges
|
2023-09-22 12:26:25 +02:00 |
|
m_chess.F90
|
Changes for fixing CheSS compilation
|
2023-12-22 13:16:21 +00:00 |
|
m_cite.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
m_convergence.f90
|
Add GPL notices and headers
|
2016-03-01 15:24:48 +01:00 |
|
m_dftu_so.F90
|
Merge master (almost)
|
2022-01-22 20:33:28 +01:00 |
|
m_digest_nnkp.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_diis.F90
|
Add GPL notices and headers
|
2016-03-01 15:24:48 +01:00 |
|
m_dipol.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
m_dminim.F90
|
maint: cleaned manual and clean-ups on utilities
|
2023-09-22 20:48:34 +02:00 |
|
m_dscfcomm.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_efield.F90
|
mnt: fixed shaper sizes
|
2023-01-31 13:58:57 +01:00 |
|
m_elsi_interface.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
m_energies.F90
|
Merge branch 'trunk-bulk-bias' into 'master'
|
2023-03-03 10:20:56 +00:00 |
|
m_eo.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
m_evolve.F90
|
maint: beautified TD-DFT output
|
2020-10-09 20:09:09 +02:00 |
|
m_exp_coord.F90
|
Updated fdict and ncdf to packages with smeka build system
|
2017-03-01 08:28:09 +01:00 |
|
m_fft_gpfa.F
|
Enable GRID_SP option, and enhance configurability of arch.make
|
2019-09-06 13:55:40 +02:00 |
|
m_filter.f90
|
Cleaned m_filter.f90 routine
|
2018-07-13 20:31:43 +02:00 |
|
m_fire.f90
|
Remove allocation tests; further cleaning in Util
|
2018-12-03 15:23:33 +01:00 |
|
m_fire_mixing.f
|
Removed fdf_global module
|
2016-07-29 14:34:18 +02:00 |
|
m_fire_para.F90
|
Remove allocation tests; further cleaning in Util
|
2018-12-03 15:23:33 +01:00 |
|
m_fixed.F90
|
doc: clarified the documentation for constraints
|
2023-02-15 07:22:10 +01:00 |
|
m_forces.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
m_gauss_fermi_17.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_18.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_19.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_20.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_22.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_24.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_26.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_28.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_30.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_fermi_inf.f90
|
Changed the Gauss-Fermi contours only up to 17 points
|
2013-07-17 14:59:46 +00:00 |
|
m_gauss_quad.f90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
m_geom_aux.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_geom_box.f90
|
Clean-up in manual, MaxSCFIterations are now increased to 200.
|
2017-11-20 11:59:35 +01:00 |
|
m_geom_coord.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_geom_objects.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_geom_plane.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_geom_square.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_getopts.f90
|
Eliminate F2KCLI. Delete duplicates of m_getopts. Fix dependencies of Utils.
|
2021-06-04 19:33:02 +02:00 |
|
m_handle_sparse.F90
|
merge: merged rel-4.1 into master
|
2020-02-21 11:42:52 +01:00 |
|
m_hartree_add.F90
|
Fixed reading a grid in serial, lp:1639812
|
2016-11-14 12:45:57 +01:00 |
|
m_initwf.F90
|
bug in init wavefunction weight checking
|
2024-03-25 12:30:43 +01:00 |
|
m_integrate.f90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_interpolate.F90
|
Minor changes to conform to F2003 standard
|
2020-07-13 08:49:44 +02:00 |
|
m_inversemm.F90
|
Fixes for running TDDFT branch on my box, reduced memory requirement
|
2017-10-03 19:40:05 +02:00 |
|
m_io.f
|
Restore 'use sys' idioms to minimize changes wrt master
|
2021-09-28 18:10:44 +02:00 |
|
m_io_yaml.F90
|
fixed file writes
|
2024-05-24 08:35:28 +02:00 |
|
m_iodipol.F90
|
Removed paste function from the TDDFT merge
|
2016-10-19 10:41:33 +02:00 |
|
m_iodm.F90
|
bug: fixed reading/writing sparse stuff
|
2021-12-11 12:25:05 +01:00 |
|
m_iodm_old.F
|
Fix nspin in some I/O routines
|
2017-12-21 16:51:22 +01:00 |
|
m_iorho.F
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
m_iostruct.f
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
m_iotddft.F90
|
Fixed instances when having exactly N orbitals resulted in an extra empty line.
|
2023-09-20 08:07:31 +00:00 |
|
m_iterator.f90
|
Update for preparing merging tbtrans
|
2014-10-14 20:50:27 +00:00 |
|
m_kinetic.F90
|
Merge branch 'rel-4.1'
|
2022-02-09 08:12:59 +01:00 |
|
m_mat_invert.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
m_matdiag.F90
|
Small bugfix for TDDFT
|
2023-09-08 11:24:14 +02:00 |
|
m_matio.F90
|
Fixes S printing for serial.
|
2023-09-25 10:33:50 +02:00 |
|
m_matswinvers.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
m_mesh_node.F90
|
Removed stricter (non-GPL) notices
|
2023-05-30 09:27:36 +02:00 |
|
m_mixing.F90
|
Fix (syntax): logical edit descriptor requires positive width.
|
2021-12-16 00:12:49 +00:00 |
|
m_mixing_scf.F90
|
Bug discovered when running linear-kick and MD
|
2016-10-11 21:38:17 +02:00 |
|
m_monitor.F90
|
Add GPL notices and headers for the new ts-scf files
|
2016-03-01 15:55:57 +01:00 |
|
m_mpi_utils.F
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_ncdf_siesta.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
m_new_dm.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_noccbands.f
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_ntm.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_occ_proj_dftu.F90
|
New documentation regarding the density matrix with SO added
|
2022-07-18 13:27:32 +02:00 |
|
m_options.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_orderbands.F
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_os.F90
|
enh: charge correction at the reference energy level is now faster
|
2020-02-20 13:42:08 +01:00 |
|
m_overkkneig.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_partial_charges.F90
|
Clarify labels and units in XML output
|
2020-05-04 20:21:56 +02:00 |
|
m_pivot.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
m_pivot_array.f90
|
Added timings for tbtrans
|
2014-11-25 14:01:58 +01:00 |
|
m_pivot_methods.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
m_planewavematrix.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_planewavematrixvar.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_pot_dftu.F90
|
last remnants of units-codata changes
|
2024-05-28 09:07:18 +00:00 |
|
m_redist_spmatrix.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
m_region.F90
|
mnt: sorted BTD matrix output
|
2022-04-29 08:19:25 +02:00 |
|
m_rhog.F90
|
Fixed charge mixing with transiesta
|
2018-03-21 10:01:22 +01:00 |
|
m_rmaxh.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
m_sparse.F90
|
Added more descriptions about the converting of sparse patterns
|
2018-08-27 09:34:05 +02:00 |
|
m_sparsity_handling.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
m_spin.F90
|
Remove instances of the use of the term 'off-site' for SOC in manual
|
2024-05-16 12:00:27 +00:00 |
|
m_steps.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_stress.F90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_supercell.F90
|
Carry over remaining comments from supercell merge
|
2018-09-14 14:29:11 +02:00 |
|
m_svd.F90
|
Remove allocation tests; further cleaning in Util
|
2018-12-03 15:23:33 +01:00 |
|
m_switch_local_proj.F90
|
Rework registry operations for Wannier case.
|
2023-12-13 14:24:40 +00:00 |
|
m_target_stress.F90
|
bug: fixed reading Target.Pressure
|
2021-04-07 10:54:59 +02:00 |
|
m_test_io.F90
|
Added nsc to DM output
|
2018-08-24 15:01:28 +02:00 |
|
m_timer.F90
|
Merge master: TD-DFT cosmetics; ChangeLog.md to top dir; TS charge tol
|
2020-10-13 10:18:05 +02:00 |
|
m_transiesta.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_trialorbitalclass.f90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_trimat_invert.F90
|
enh: large refactor in ts+tbt methods
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_aux.F90
|
Removal of some non-standard constructs
|
2018-08-29 14:25:45 +02:00 |
|
m_ts_cctype.f90
|
bug: fixed hartree potential as pointed out by P. Ordejon and co-workers at ICN2
|
2019-11-23 21:00:15 +01:00 |
|
m_ts_chem_pot.F90
|
maint: changed default unit to MB
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_contour.f90
|
maint: fixed script tests to allow label=
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_contour_eq.f90
|
Update references to libfdf, including to 'parse' module
|
2023-07-06 14:53:13 +02:00 |
|
m_ts_contour_neq.f90
|
maint: fixed script tests to allow label=
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_debug.F90
|
Use kind argument for 'real()'
|
2018-11-28 23:32:17 +01:00 |
|
m_ts_dm_update.F90
|
bugfix: invlaid memory access in dm_update
|
2024-02-09 17:36:54 +01:00 |
|
m_ts_elec_se.F90
|
mnt: removed unnecessary type(c_ptr)
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_electrode.F90
|
mnt: removed unnecessary type(c_ptr)
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_full_scat.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_fullg.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_fullk.F90
|
Removed stricter (non-GPL) notices
|
2023-05-30 09:27:36 +02:00 |
|
m_ts_gf.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_global_vars.f90
|
Fixed r1009 for band calculations
|
2018-10-17 15:04:40 +02:00 |
|
m_ts_hartree.F90
|
Removed stricter (non-GPL) notices
|
2023-05-30 09:27:36 +02:00 |
|
m_ts_io.F90
|
Fix TSHS version determination
|
2024-06-18 14:50:14 +00:00 |
|
m_ts_io_contour.f90
|
Default contour parts as line
|
2016-04-27 14:13:56 +02:00 |
|
m_ts_io_ctype.f90
|
Update references to libfdf, including to 'parse' module
|
2023-07-06 14:53:13 +02:00 |
|
m_ts_iodm.F90
|
bug: fixed reading/writing sparse stuff
|
2021-12-11 12:25:05 +01:00 |
|
m_ts_method.f90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_mumps_init.F90
|
maint: changed default unit to MB
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_mumps_scat.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_mumpsg.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_mumpsk.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_options.F90
|
mnt: fixed merged
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_pivot.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_rgn2trimat.F90
|
maint: fixed clean-up in tbtrans
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_sparse.F90
|
maint: changed default unit to MB
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_sparse_helper.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_tdir.f90
|
Allowed slab-dipole correction for N-electrodes, lp:1641573
|
2016-11-14 15:13:47 +01:00 |
|
m_ts_tri_common.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_tri_init.F90
|
mnt: sorted BTD matrix output
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_tri_scat.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_trig.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_trik.F90
|
Merge branch 'TS_timings' into 'master'
|
2022-05-10 07:41:45 +00:00 |
|
m_ts_trimat_invert.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_ts_voltage.F90
|
Removed stricter (non-GPL) notices
|
2023-05-30 09:27:36 +02:00 |
|
m_ts_weight.F90
|
maint: finally cleaned the electrode type
|
2022-04-29 08:19:25 +02:00 |
|
m_uuid.f90
|
Update psop to handle uuids and action records
|
2016-02-02 16:13:24 +01:00 |
|
m_vee_integrals.F90
|
last remnants of units-codata changes
|
2024-05-28 09:07:18 +00:00 |
|
m_w90_wrapper.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
m_wallclock.f90
|
Fixed closing of files at the end of siesta run
|
2017-09-27 13:54:09 +02:00 |
|
m_walltime.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
m_wannier_in_nao.F90
|
Fix k-point unit conversion in m_wannier_in_nao.F90
|
2023-12-25 20:43:51 +01:00 |
|
m_writedelk.F
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
m_zminim.F90
|
maint: cleaned manual and clean-ups on utilities
|
2023-09-22 20:48:34 +02:00 |
|
madelung.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
matel_registry.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
md_out.F90
|
bug: fixed unit specification for NetCDF MD output
|
2022-02-04 21:12:54 +01:00 |
|
memory.F
|
Use 'H' as character code in type_mem routines
|
2022-02-03 16:00:02 +01:00 |
|
memory_all.F90
|
Merge 4.0-501 and fix other vanilla g95 complaints
|
2016-09-13 15:22:20 +02:00 |
|
memory_log.F90
|
bug: added missing types in memory-log
|
2022-02-07 10:05:12 +01:00 |
|
memory_snapshot.f90
|
Monitoring of memory peaks by calls to getrusage()
|
2013-11-16 17:08:53 +01:00 |
|
mesh.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
meshcomm.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
meshdscf.F
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
meshphi.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
meshsubs.F
|
maint: cleaned manual and clean-ups on utilities
|
2023-09-22 20:48:34 +02:00 |
|
metaforce.F
|
A clearer dispatcher for new units at the beginning of the module
|
2023-09-22 20:48:34 +02:00 |
|
minvec.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
mixer.F
|
merge: merged rel-4.1 into master
|
2020-02-21 11:42:52 +01:00 |
|
mmio.F
|
Use proper kind in cmplx calls
|
2018-11-23 11:46:47 +01:00 |
|
mmn.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
mneighb.f
|
Matrix elements and energy tested on the Fe atom
|
2021-05-17 19:20:51 +02:00 |
|
molecularmechanics.F90
|
Fix C10 computation in molecularmechanics
|
2018-12-04 10:51:12 +01:00 |
|
moments.F
|
Further control over the output of orbital magnetic moments
|
2018-04-17 15:28:13 +02:00 |
|
moreParallelSubs.F90
|
Merge trunk-psml
|
2016-10-26 12:15:41 +02:00 |
|
moremeshsubs.F
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
mulliken.F
|
Fix supercell-related bug in Mulliken overlaps
|
2024-04-16 08:12:01 +00:00 |
|
naefs.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
nag.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
ncdf_io.F90
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
new_matel.f
|
Re-fix known issues kept active for debugging purposes
|
2018-04-22 16:21:41 +02:00 |
|
nlefsm.f
|
Remove dcmplx, dreal, cdabs, cdexp, 'system'. Use f2003 flush, abort.
|
2018-11-27 15:28:55 +01:00 |
|
normalize_dm.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
obc.f
|
bug: fixed print-out fields for polarization calculations
|
2021-10-08 09:23:14 +02:00 |
|
object_debug.F90
|
Support TranSiesta logic in new_dm routine. Configurable debugging
|
2012-04-24 18:27:18 +02:00 |
|
ofc.f90
|
Merged r579-582, merged tests, ofc unit and madelung
|
2018-07-09 15:25:22 +02:00 |
|
on_subs.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
onmod.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
optical.F
|
last remnants of units-codata changes
|
2024-05-28 09:07:18 +00:00 |
|
ordern.F
|
Add missing 'dictRef' attributes to some CML properties
|
2018-04-24 23:50:40 +02:00 |
|
outcell.f
|
Fixed namespace declarations, etc. ccViz works
|
2016-10-14 14:29:34 +02:00 |
|
outcoor.f
|
enh: changed default of LatticeConstant for Parameters/Vectors
|
2023-02-14 20:36:18 +01:00 |
|
overfsm.f90
|
Fix argument errors in new overfsm routine
|
2018-06-08 18:37:51 +02:00 |
|
overlap.f
|
bug: fixed overlap-gradient calculation for Gamma
|
2020-11-17 10:23:37 +01:00 |
|
parallel.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
parallelsubs.F
|
Changing the default for BlockSize
|
2023-07-05 10:25:28 +00:00 |
|
parsing.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
pdos.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
pdos2g.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdos2k.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdos2kp.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdos3g.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdos3k.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdos3kp.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdosg.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdosk.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
pdoskp.F90
|
Fixes detection of Emin and Emax in all pdos routines.
|
2023-03-21 09:20:07 +01:00 |
|
periodic_table.f
|
Increased precision in masses which had better data available.
|
2023-09-22 20:48:34 +02:00 |
|
phirphi.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
phirphi_opt.f
|
merge trunk-486 for ksv/optical fixes
|
2016-02-21 18:36:01 +01:00 |
|
pixmol.f
|
Removed all references to paste in Src/*
|
2017-10-04 11:48:27 +02:00 |
|
plcharge.F
|
Removed old_atmfuncs
|
2017-11-20 11:46:10 +01:00 |
|
poison.F
|
mnt: cleaned lots of type conversions that may be important
|
2021-03-25 12:38:02 +01:00 |
|
posix_calls.f90
|
Merge Nick's additions and corrections
|
2018-12-06 22:54:43 +01:00 |
|
post_scf_work.F
|
removed E_bs print-out once SCF cycle is complete
|
2024-06-14 14:32:30 +02:00 |
|
precision.F
|
enh: streamlined tbtrans cdf stores
|
2022-04-29 08:19:25 +02:00 |
|
print_spin.F90
|
mnt: beautified spin moment output
|
2022-02-04 13:20:14 +01:00 |
|
printmatrix.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
projected_DOS.F90
|
bug: fixed too many arguments in pdos
|
2023-03-21 09:21:24 +01:00 |
|
propor.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
proximity_check.F
|
Made transiesta intrinsic to siesta.
|
2017-11-23 15:17:27 +01:00 |
|
psml_wrappers.F90
|
Fixed linker errors for static libraries
|
2023-06-02 22:29:28 +02:00 |
|
pspltm1.F
|
Cleaned Optimizer, STM
|
2018-12-02 00:30:19 +01:00 |
|
pxf.F90
|
Use kind argument for 'real()'
|
2018-11-28 23:32:17 +01:00 |
|
qsort.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
radfft.f
|
Enable GRID_SP option, and enhance configurability of arch.make
|
2019-09-06 13:55:40 +02:00 |
|
radial.f
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
randomg.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
read_options.F90
|
fixes reading XV files when only UseSaveData is set
|
2024-05-15 10:12:03 +00:00 |
|
read_xc_info.F
|
Mark xc.cocktail and xc.hybrid as deprecated in fdf log
|
2022-02-02 10:12:14 +01:00 |
|
reclat.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
redcel.F
|
enh: changed default of LatticeConstant for Parameters/Vectors
|
2023-02-14 20:36:18 +01:00 |
|
register_rfs.F90
|
Rework registry operations for Wannier case.
|
2023-12-13 14:24:40 +00:00 |
|
reinit_m.F90
|
Add more information on defaults in manual. Banner
|
2024-06-17 17:21:57 +02:00 |
|
remove_intramol_pressure.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
reoptical.F
|
Implemented closing of the majority of commonly used blocks
|
2018-09-09 21:46:08 +02:00 |
|
reord.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
reordpsi.F
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
restructSpData2D.F90
|
Comment restruct_Data and children
|
2018-09-04 11:07:34 +02:00 |
|
rhofft.F
|
maint: cleaned OpenMP codes all-around
|
2020-02-19 13:05:05 +01:00 |
|
rhooda.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
rhoofd.F90
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
rhoofdsp.F90
|
Consolidate the memory_log and external versions of 'memory'
|
2022-02-03 15:37:04 +01:00 |
|
runinfo_m.F90
|
Second round of Cray-related fixes
|
2023-07-14 08:53:36 +00:00 |
|
rusage.f90
|
Monitoring of memory peaks by calls to getrusage()
|
2013-11-16 17:08:53 +01:00 |
|
sankey_change_basis.F90
|
Merged trunk-708
|
2018-06-26 19:09:38 +02:00 |
|
save_density_matrix.F90
|
bug: fixed writing Ef to .nc file in corner cases
|
2021-01-13 19:42:43 +01:00 |
|
savepsi.F
|
Bugfix for memory-allocation names
|
2017-11-01 13:25:17 +01:00 |
|
scfconvergence_test.F
|
M(4.1): LDAU->DFTU + TS write
|
2020-11-26 12:51:03 +01:00 |
|
schecomm.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
setatomnodes.F
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
setspatial.f
|
A clearer dispatcher for new units at the beginning of the module
|
2023-09-22 20:48:34 +02:00 |
|
setup_H0.F
|
Import small fixes from SIESTA-HONPAS
|
2023-03-28 11:32:12 +02:00 |
|
setup_hamiltonian.F
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
setup_ordern_indexes.F90
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
sgi.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
shaper.f
|
mnt: fixed shaper sizes
|
2023-01-31 13:58:57 +01:00 |
|
show_distribution.f
|
Add libsys functionality -- serial, no MPI
|
2023-05-08 15:09:37 +02:00 |
|
siesta.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
siesta2wannier90.F90
|
Implementation of on-the-fly interface with wannier90
|
2023-09-22 09:20:17 +00:00 |
|
siesta_analysis.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
siesta_cml.f90
|
Sync to trunk-578
|
2016-10-25 14:09:15 +02:00 |
|
siesta_cmlsubs.F90
|
fixed version-printout and flags print-out
|
2024-05-08 07:34:20 +02:00 |
|
siesta_dicts.F90
|
M(4.1): LDAU->DFTU + TS write
|
2020-11-26 12:51:03 +01:00 |
|
siesta_end.F
|
fixed version-printout and flags print-out
|
2024-05-08 07:34:20 +02:00 |
|
siesta_forces.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
siesta_geom.F90
|
Added calculation of bulk-current (per spin)
|
2023-01-31 13:58:27 +01:00 |
|
siesta_handlers_m.F90
|
Fix alloc_error handler setting
|
2023-09-26 13:35:41 +00:00 |
|
siesta_init.F
|
fixed version-printout and flags print-out
|
2024-05-08 07:34:20 +02:00 |
|
siesta_master.f90
|
Fixed SIESTA Subroutine examples/tests
|
2024-06-18 10:36:48 +00:00 |
|
siesta_move.F
|
Fixes to preprocessing markup after recent merges
|
2023-09-22 12:26:25 +02:00 |
|
siesta_options.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
siesta_tddft.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
siesta_version_info.F90
|
fixed version-printout and flags print-out
|
2024-05-08 07:34:20 +02:00 |
|
sockets.c
|
Remove tabs, DOS eols, and dummy arg conflicts
|
2018-11-23 11:32:56 +01:00 |
|
sorting.f
|
Merge 4.0-501 and fix other vanilla g95 complaints
|
2016-09-13 15:22:20 +02:00 |
|
sparse_matrices.F90
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
spatial.F
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
spher_harm.f
|
A clearer dispatcher for new units at the beginning of the module
|
2023-09-22 20:48:34 +02:00 |
|
spin_subs.F90
|
Fixed spin info printing and basis spec bug.
|
2024-06-25 13:24:27 +02:00 |
|
spinorbit.f
|
Remove 'm_spin_orbit_potentials'
|
2022-01-26 14:06:30 +01:00 |
|
state_analysis.F
|
Fix qspin mismatch and resolve issue #160
|
2022-02-01 08:48:42 +00:00 |
|
state_init.F
|
Interface to the ELSI library of solvers
|
2023-12-30 06:42:39 +00:00 |
|
struct_init.F
|
fixes reading XV files when only UseSaveData is set
|
2024-05-15 10:12:03 +00:00 |
|
t3e.f
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
tangle.sh
|
Use org-mode for tangling pexsi sources
|
2015-10-12 13:36:51 +02:00 |
|
timer.F90
|
Add support for profiling with NVTX
|
2023-12-13 14:15:33 +00:00 |
|
timer_tree.f90
|
Sync to trunk-755
|
2019-01-13 00:41:45 +01:00 |
|
timestamp.f90
|
Prepare GPL release
|
2016-01-25 17:00:16 +01:00 |
|
transition_rate.F
|
Simple work-around for alloc_report
|
2017-10-04 12:57:36 +02:00 |
|
ts_charge.F90
|
maint: changed default unit to MB
|
2022-04-29 08:19:25 +02:00 |
|
ts_dq.F90
|
M(4.1): assorted bugfixes and improvements.
|
2021-05-12 00:32:01 +02:00 |
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ts_electrode.F90
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maint: reran all TS tests
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2022-04-29 08:19:25 +02:00 |
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ts_energies.F90
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maint: finally cleaned the electrode type
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2022-04-29 08:19:25 +02:00 |
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ts_init.F90
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maint: changed default unit to MB
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2022-04-29 08:19:25 +02:00 |
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ts_kpoint_scf.F90
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Enabled an LDOS kgrid instead of the SCF one
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2018-06-26 10:16:55 +02:00 |
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ts_show_regions.f90
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maint: finally cleaned the electrode type
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2022-04-29 08:19:25 +02:00 |
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typecell.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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uncell.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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vacuum_level.f90
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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velocity_shift.F90
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mnt: added citation and updated pseudo link
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2023-01-31 14:00:13 +01:00 |
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version-info-template.inc
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Handle the string key for enabling GPU operation in the ELPA interface
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2024-05-13 08:56:28 +00:00 |
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vmat.F90
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Removed all collapse OMP statements
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2019-08-20 15:20:52 +02:00 |
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vmatsp.F90
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maint: changed sign and diag-spiral code
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2020-10-26 20:34:08 +01:00 |
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vmb.F
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Fixed rebase problems and fixed cmake builds
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2023-09-22 20:48:34 +02:00 |
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volcel.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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w90_wrapper_types.f
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Rework registry operations for Wannier case.
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2023-12-13 14:24:40 +00:00 |
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walltime.c
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Cosmetic changes for portability
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2010-02-16 10:55:29 +01:00 |
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wannier90_types.f
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Implementation of on-the-fly interface with wannier90
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2023-09-22 09:20:17 +00:00 |
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wavefunctions.F90
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Use kind argument for 'real()'
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2018-11-28 23:32:17 +01:00 |
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write_inp_wannier.F90
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Changes to allow compilation with nvfortran
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2023-12-15 14:34:45 +00:00 |
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write_md_record.F
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Fixed MD calculations and CDF.Save (non-compatible)
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2018-10-15 21:44:45 +02:00 |
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write_orb_indx.f90
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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write_raw_efs.f90
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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write_subs.F
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Interface to the ELSI library of solvers
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2023-12-30 06:42:39 +00:00 |
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writewave.F
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Interface to the ELSI library of solvers
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2023-12-30 06:42:39 +00:00 |
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xlf.f
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Prepare GPL release
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2016-01-25 17:00:16 +01:00 |
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xml.f
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Extended PDOS files with more metadata
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2017-12-28 14:00:52 +01:00 |
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zm_broyden_optim.F
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Implemented closing of the majority of commonly used blocks
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2018-09-09 21:46:08 +02:00 |
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zm_fire_optim.F
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Removed fdf_global module
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2016-07-29 14:34:18 +02:00 |
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zmatrix.F
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Add libsys functionality -- serial, no MPI
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2023-05-08 15:09:37 +02:00 |
2ff7c84beb