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CMakeLists.txt
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New input hubbard
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2022-02-17 21:28:26 +00:00 |
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Makefile
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New input hubbard
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2022-02-17 21:28:26 +00:00 |
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additional_kpoints.f90
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Courtesy of Prasenjit Ghosh: bugfix of the "additional k-points" mechanism to add zero-weight k-points for SCF calculation of band structure.
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2022-02-15 14:10:45 +01:00 |
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atom_weight.f90
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Ford-modules part 1
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2021-03-17 13:17:19 +01:00 |
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autopilot.f90
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Ford-modules part 15
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2021-03-17 13:17:20 +01:00 |
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basic_algebra_routines.f90
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Gfortran v.4 hacks removed - it does not compile QE any longer anyway
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2021-10-29 21:20:27 +02:00 |
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becmod.f90
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Ford-modules part 25
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2021-03-17 13:17:20 +01:00 |
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becmod_gpu.f90
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Update Modules/becmod_gpu.f90
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2021-11-15 11:03:32 +00:00 |
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becmod_subs_gpu.f90
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more cleanup
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2021-11-15 11:16:57 +00:00 |
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bfgs_module.f90
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Spaces
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2021-12-31 10:19:55 +01:00 |
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bspline.f90
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Ford-modules part 16
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2021-03-17 13:17:20 +01:00 |
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bz_form.f90
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Ford-modules part 17
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2021-03-17 13:17:20 +01:00 |
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capital.f90
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Ford-modules part 5
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2021-03-17 13:17:19 +01:00 |
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cell_base.f90
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add ability to fix cell parameters during vcrelax or damp-w, and fix problems with parameters not kept fixed before with previous options
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2021-12-21 16:24:25 +01:00 |
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check_stop.f90
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Ford-modules part 15
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2021-03-17 13:17:20 +01:00 |
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command_line_options.f90
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Misspells, GPU case
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2022-01-14 22:47:30 +01:00 |
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compute_dipole.f90
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See comments in https://gitlab.com/QEF/q-e/merge_requests/721
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2019-12-29 20:39:59 +01:00 |
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constants.f90
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Ford-modules part 17
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2021-03-17 13:17:20 +01:00 |
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constraints_module.f90
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Ford-modules part 17
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2021-03-17 13:17:20 +01:00 |
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control_flags.f90
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fixing selection of rmm diagonalization mode
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2021-08-12 20:08:35 +02:00 |
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coulomb_vcut.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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cryst_to_car.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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cuda_subroutines.f90
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Moved becp to standard duplicated modules. Initial porting of becmod subroutines, but still a WIP! Other minor changes.
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2018-05-24 09:30:17 +02:00 |
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customize_signals.c
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clib/ is no more
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2021-08-29 18:08:27 +00:00 |
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date_and_tim.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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deviatoric.f90
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Ford-modules part 7
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2021-03-17 13:17:19 +01:00 |
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dist.f90
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In some cases, the nearest neighbour to an atom could be a peridic copy of itself. I.e. (but not only) when there is only one atom per unit cell. The old algorithm, would never show the distance of an atom to its periodic copies.
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2022-01-17 12:23:10 +01:00 |
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electrons_base.f90
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tot_magnetization and lgamma_gamma tricks
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2021-11-30 19:39:28 +00:00 |
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environment.f90
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print_cuda_info moved in envinronment module
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2021-12-09 10:28:28 +01:00 |
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expint.f90
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Ford-modules part 7
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2021-03-17 13:17:19 +01:00 |
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fd_gradient.f90
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Ford-modules part 19
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2021-03-17 13:17:20 +01:00 |
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fft_base.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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fft_rho.f90
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complying to triplet notation in openacc statements
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2021-12-08 22:45:56 +01:00 |
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fox_init_module.f90
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fox replacement
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2022-01-05 14:33:44 +00:00 |
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fsockets.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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funct.f90
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Updates of files with analytical hole range-separated hybrid addition: vdW-DF-ahcx, vdW-DF2-ah, PBE(sol)-ah
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2021-12-04 21:04:44 +01:00 |
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generate_function.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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generate_k_along_lines.f90
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Ford-modules part 16
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2021-03-17 13:17:20 +01:00 |
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gradutils.f90
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Vxc_acc - openACC compilation warnings fixed
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2021-11-15 13:22:35 +01:00 |
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gvecw.f90
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Ford-modules part 19
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2021-03-17 13:17:20 +01:00 |
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has_xml.f90
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Ford-modules part 19
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2021-03-17 13:17:20 +01:00 |
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hdf5_qe.f90
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Ford-modules part 19
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2021-03-17 13:17:20 +01:00 |
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inpfile.f90
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Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
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2020-08-09 20:30:49 +00:00 |
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input_parameters.f90
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New input hubbard
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2022-02-17 21:28:26 +00:00 |
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int_to_char.f90
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Ford-modules part 19
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2021-03-17 13:17:20 +01:00 |
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invmat.f90
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Ford-modules part 7
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2021-03-17 13:17:19 +01:00 |
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io_base.f90
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Small fixes for compilation on cray
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2022-03-08 20:50:29 +01:00 |
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io_files.f90
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New input hubbard
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2022-02-17 21:28:26 +00:00 |
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io_global.f90
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Ford-modules part 18
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2021-03-17 13:17:20 +01:00 |
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ions_base.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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kind.f90
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Ford-modules part 20
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2021-03-17 13:17:20 +01:00 |
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latgen.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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linpack.f90
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Ford-modules part 27
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2021-03-17 13:17:20 +01:00 |
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lmdif.f90
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Small fixes for "pedantic" compilation
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2021-07-05 22:22:53 +02:00 |
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matches.f90
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Ford-modules part 6
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2021-03-17 13:17:19 +01:00 |
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mbdlib.f90
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Small configure updates
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2022-03-03 08:58:31 +01:00 |
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mdiis.f90
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Ford-modules part 15
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2021-03-17 13:17:20 +01:00 |
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mm_dispersion.f90
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Move DFT-D* printout to summary
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2022-01-08 17:12:25 +01:00 |
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more_functionals.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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mp_bands.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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mp_exx.f90
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Ford-modules part 6
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2021-03-17 13:17:19 +01:00 |
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mp_global.f90
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More tweaking, a hidden and relevant comment moved to a less invisible place.
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2022-01-14 17:19:16 +01:00 |
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mp_images.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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mp_pools.f90
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Ford-modules part 8
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2021-03-17 13:17:20 +01:00 |
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mp_wave.f90
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Ford-modules part 20
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2021-03-17 13:17:20 +01:00 |
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mp_world.f90
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Ford-modules part 15
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2021-03-17 13:17:20 +01:00 |
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noncol.f90
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Not sure why the pipeline has failed
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2021-12-20 16:24:59 +01:00 |
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open_close_input_file.f90
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[skip-CI] Misspells
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2021-11-29 15:11:04 +01:00 |
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parameters.f90
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Ford-modules part 21
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2021-03-17 13:17:20 +01:00 |
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parser.f90
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Small fixes for "pedantic" compilation
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2021-07-05 22:22:53 +02:00 |
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plot_io.f90
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Ford-modules part 22
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2021-03-17 13:17:20 +01:00 |
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plugin_arguments.f90
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Added FIRE minimization algorithm and plugin flags for ARTn plugin
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2021-11-15 16:05:21 +01:00 |
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plugin_flags.f90
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Added FIRE minimization algorithm and plugin flags for ARTn plugin
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2021-11-15 16:05:21 +01:00 |
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plugin_variables.f90
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Ford-modules part 22
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2021-03-17 13:17:20 +01:00 |
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pw_dot.f90
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Ford-modules part 14
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2021-03-17 13:17:20 +01:00 |
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qeh5_module.f90
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Ford-modules part 10
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2021-03-17 13:17:20 +01:00 |
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qes_bcast_module.f90
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writing local magnetization to xml file
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2021-12-07 17:46:44 +01:00 |
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qes_init_module.f90
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writing local magnetization to xml file
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2021-12-07 17:46:44 +01:00 |
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qes_libs_module.f90
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modified xml printout for vdw element
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2019-02-12 18:07:17 +00:00 |
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qes_read_module.f90
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fox replacement
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2022-01-05 14:33:44 +00:00 |
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qes_reset_module.f90
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writing local magnetization to xml file
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2021-12-07 17:46:44 +01:00 |
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qes_types_module.f90
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writing local magnetization to xml file
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2021-12-07 17:46:44 +01:00 |
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qes_write_module.f90
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fox replacement
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2022-01-05 14:33:44 +00:00 |
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qexsd.f90
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fox replacement
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2022-01-05 14:33:44 +00:00 |
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qexsd_copy.f90
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Uninitialized variables noticed by Cray compiler
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2022-03-20 10:51:02 +01:00 |
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qexsd_init.f90
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Uninitialized variables noticed by Cray compiler
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2022-03-20 10:51:02 +01:00 |
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qexsd_input.f90
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last adjustments for the new schema
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2021-12-07 17:46:44 +01:00 |
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qmmm.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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qmmm_aux.c
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clib/ is no more
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2021-08-29 18:08:27 +00:00 |
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radial_gradients.f90
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Ford-modules part 8
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2021-03-17 13:17:20 +01:00 |
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random_numbers.f90
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Ford-modules part 8
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2021-03-17 13:17:20 +01:00 |
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random_numbers_gpu.f90
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Ford-modules part 22
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2021-03-17 13:17:20 +01:00 |
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read_cards.f90
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Merge branch 'hubbard' into 'develop'
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2022-02-25 06:46:13 +00:00 |
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read_input.f90
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Ford-modules part 22
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2021-03-17 13:17:20 +01:00 |
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read_namelists.f90
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Bugfix in the new DFT+Hubbard input using gfortran. The problem was
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2022-02-22 13:31:57 +01:00 |
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read_pseudo.f90
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Small updates to doc, cleanup of vloc_pf_g
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2021-09-08 19:52:11 +02:00 |
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recips.f90
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Ford-modules part 10
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2021-03-17 13:17:20 +01:00 |
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recvec.f90
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complying to triplet notation in openacc statements
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2021-12-08 22:45:56 +01:00 |
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recvec_subs.f90
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Ford-modules part 10
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2021-03-17 13:17:20 +01:00 |
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remove_tot_torque.f90
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Ford-modules part 10
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2021-03-17 13:17:20 +01:00 |
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rgen.f90
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Ford-modules part 9
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2021-03-17 13:17:20 +01:00 |
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run_info.f90
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Ford-modules part 14
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2021-03-17 13:17:20 +01:00 |
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set_para_diag.f90
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Parallelization choice made more fool-proof
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2022-01-16 22:50:47 +01:00 |
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set_signal.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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set_vdw_corr.f90
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mbd_vdw keyword is described in the manual but it doesn't actually work
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2022-01-17 08:38:30 +00:00 |
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setqf.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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sockets.c
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clib/ is no more
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2021-08-29 18:08:27 +00:00 |
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sort.f90
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[skip-CI] Better comments
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2022-02-18 16:44:05 +01:00 |
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space_group.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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stack.c
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clib/ is no more
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2021-08-29 18:08:27 +00:00 |
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test_input_file.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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timestep.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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trimcheck.f90
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Ford-modules part 9
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2021-03-17 13:17:20 +01:00 |
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tsvdw.f90
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libxc-more - possible qe-libxc conflicts fixed 2
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2021-06-30 16:27:51 +02:00 |
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version.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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volume.f90
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Ford-modules part 4
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2021-03-17 13:17:19 +01:00 |
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w0gauss.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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w1gauss.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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wannier_gw.f90
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Added new easy_gw algorithm
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2021-09-09 07:50:22 +02:00 |
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wannier_new.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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wave_gauge.f90
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fixing pipelines after merge
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2021-11-20 20:46:25 +01:00 |
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wavefunctions.f90
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CP pinned (page-locked) memory support
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2021-11-20 20:46:25 +01:00 |
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wavefunctions_gpu.f90
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more cleanup
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2021-11-15 11:16:57 +00:00 |
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wgauss.f90
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Resolve "relax calculation fails on gpus with qe/6.8"
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2021-09-21 11:05:09 +00:00 |
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ws_base.f90
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Ford-modules part 27
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2021-03-17 13:17:20 +01:00 |
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wyckoff.f90
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Axis for case ibrav=-13 aligned to what is typically found in the literature
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2019-08-26 12:34:26 +02:00 |
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wypos.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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xc_rVV10.f90
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Ford-modules part 16
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2021-03-17 13:17:20 +01:00 |
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xc_vdW_DF.f90
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Better to avoid "!" in messages: they may confuse parsing of energies
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2022-03-17 22:15:06 +01:00 |
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xsf.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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zvscal.f90
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Moved here.
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2016-03-25 14:43:57 +00:00 |
087497cb4c