| .. |
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Makefile
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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atom.f90
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Atomic grids used to compute integrals limited to rcut=10 everywhere
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2018-03-29 21:41:01 +02:00 |
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atomic_number.f90
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Reminder: empty strings are nonstandard in fortran, use ' ', not ''
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2016-10-13 11:25:10 +00:00 |
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autopilot.f90
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Implemented switch from CG to Verlet and from Verlet to CG for cp.x, in the autopilot module.
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2018-04-06 16:23:18 +02:00 |
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basic_algebra_routines.f90
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Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
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2016-10-05 17:48:02 +00:00 |
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bcast_qes_module.f90
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more changes to add a ppcg option to c_bands.f90 diagonalization
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2018-08-03 04:15:56 +02:00 |
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becmod.f90
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Harmonization of #ifdef's into "#if defined ()"
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2018-04-25 22:56:07 +02:00 |
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bfgs_module.f90
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BFGS silently stops if the history has already been reset. While this
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2019-01-28 10:28:52 +01:00 |
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bspline.f90
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A variable declared as "intent(out)" is used before it is assigned a value
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2016-02-04 07:50:01 +00:00 |
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bz_form.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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capital.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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cell_base.f90
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New cell_dofree option to keep ibrav representation of lattice during vc-relax
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2019-01-10 15:03:50 +01:00 |
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check_stop.f90
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Final cleanup of check_stop machinery - only real change in the end:
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2017-08-25 09:51:34 +00:00 |
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command_line_options.f90
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MAJOR restructuring of the FFTXlib library
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2017-08-01 20:31:02 +00:00 |
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compute_dipole.f90
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merge develop with rho_updw_mz
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2019-01-14 11:40:47 +01:00 |
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constants.f90
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I've added a line to print out the crystal density in g/cm^3, the hope is that may help people realize when they do a mistake in the input that results in too small or too large unit cells
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2016-12-14 14:38:00 +00:00 |
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constraints_module.f90
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More removal of unused variables, or of annoying compiler messages, by SP
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2016-04-14 13:04:19 +00:00 |
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control_flags.f90
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Removal of obsolete lkpoint_dir variable
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2019-01-28 22:26:32 +01:00 |
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coulomb_vcut.f90
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bug fixed when checking for cell orthogonality;
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2017-01-18 10:57:40 +00:00 |
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cryst_to_car.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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date_and_tim.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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deviatoric.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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dist.f90
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Some time ago I modified routine at2celldm so that it computed the value of
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2018-12-03 21:39:32 +01:00 |
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dylmr2.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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electrons_base.f90
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Misspell
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2011-12-23 11:04:21 +00:00 |
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emend_upf.f90
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Fixes for UPF "amendment": line length extended to 1024, filename
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2019-01-10 22:07:49 +01:00 |
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environment.f90
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Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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2018-08-07 19:43:21 +02:00 |
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erf.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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expint.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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fcp_variables.f90
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Default ESM algorithm set to line minimization (mdiis still under development)
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2017-08-21 15:02:15 +00:00 |
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fd_gradient.f90
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Just in case: ensure that the two arrays are conformant, you never know
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2017-10-23 13:23:38 +00:00 |
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fft_base.f90
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Nonexistent modul deleted
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2017-08-21 12:07:15 +00:00 |
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fft_rho.f90
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Cleanup of core charge calculation
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2018-08-23 14:22:04 +02:00 |
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fox_init_module.f90
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Fox init
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2018-02-26 14:11:13 +00:00 |
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fsockets.f90
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Added interface with PALENQUE. Following the traditional logic (or lack of it)
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2016-08-24 19:54:34 +00:00 |
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funct.f90
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full lsda rho conversion
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2019-01-21 12:02:37 +01:00 |
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functionals.f90
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Name conflict between XC routine "wigner" and module "wigner" of EPW
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2018-07-02 08:16:49 +02:00 |
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generate_function.f90
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Minor cleanup
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2018-02-26 15:12:38 +01:00 |
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generate_k_along_lines.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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gradutils.f90
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fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well
|
2018-05-29 14:27:16 +02:00 |
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gth.f90
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More minor cleaning of pseudopotential reading
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2018-12-31 18:39:46 +01:00 |
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gvecw.f90
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Module gvecw moved to Modules/; variables for modified kinetic energy merged
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2016-01-13 18:33:08 +00:00 |
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has_xml.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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hdf5_qe.f90
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Hdf5 config
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2018-12-11 09:11:52 +00:00 |
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inpfile.f90
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Upf IO
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2018-02-07 13:09:37 +00:00 |
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input_parameters.f90
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Removal of obsolete lkpoint_dir variable
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2019-01-28 22:26:32 +01:00 |
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int_to_char.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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invmat.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
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io_base.f90
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First round of updates to the PW user manual
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2019-01-22 10:26:23 +01:00 |
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io_files.f90
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Calculation of atomic rho in reciprocal space extracted from routine atomic_rho
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2018-08-16 16:29:04 +02:00 |
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io_global.f90
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Trying to figure out how to clean up the considerable mess with units ...
|
2013-02-04 21:42:18 +00:00 |
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ions_base.f90
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ion_velocities = 'random' in cp.x now works as expected.
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2018-10-22 21:32:33 +02:00 |
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kernel_table.f90
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Removal of double "/" at the end of directory names
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2017-03-13 21:03:55 +00:00 |
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kind.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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latgen.f90
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Align (re-)calculation of celldm to latest commit
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2019-01-11 18:03:29 +01:00 |
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libxc.f90
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Module in libxc_funcs.f90 wasn't apparently used anywhere
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2017-11-26 21:47:41 +00:00 |
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linpack.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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lsda_functionals.f90
|
In the definition of PBE and PBE-like functionals, several constants were
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2017-07-12 08:26:45 +00:00 |
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make.depend
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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matches.f90
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new function match_skipping_spaces fixed
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2018-12-15 11:08:29 +01:00 |
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mdiis.f90
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Fixes and extensions to ESM, by Minoru. To be completed: compiles and works
|
2017-08-19 12:59:26 +00:00 |
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metagga.f90
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Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
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mm_dispersion.f90
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DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90
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2018-05-09 12:40:22 +02:00 |
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more_functionals.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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mp_bands.f90
|
removal of unused subroutines in Modules/mp_bands.f90
|
2017-12-24 00:47:54 +01:00 |
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mp_exx.f90
|
State machine and memory cleaning in vexx_gamma.
|
2018-06-17 16:05:07 -05:00 |
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mp_global.f90
|
Unused and confusing "what_band_group" variable deleted from MPI initialization
|
2019-02-04 22:05:32 +01:00 |
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mp_images.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
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mp_pools.f90
|
Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized.
|
2017-08-24 14:55:40 +00:00 |
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mp_wave.f90
|
reverts changes in splitwf of Modules/mp_wave.f90
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2018-08-06 13:04:42 +02:00 |
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mp_world.f90
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fixing compilation for gfortran 4.4.8 and older
|
2018-04-17 16:23:49 +02:00 |
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noncol.f90
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- moving modules from PW to Modules in order to be used
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2012-07-26 15:35:10 +00:00 |
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open_close_input_file.f90
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Beginning of iotk removal from modules. Routines save_print_counter and
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2018-08-11 09:10:55 +02:00 |
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parameters.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
parser.f90
|
Last occurrence of __XLF removed
|
2016-10-03 09:44:13 +00:00 |
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paw_variables.f90
|
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
|
2010-05-23 11:50:22 +00:00 |
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plot_io.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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plugin_arguments.f90
|
Standard F2003 calls to: get_environment_variable, get_command_argument,
|
2015-09-24 10:24:03 +00:00 |
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plugin_flags.f90
|
added use_environ to plugin flags and arguments
|
2014-02-24 16:40:55 +00:00 |
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plugin_variables.f90
|
missing PUBLIC statement for variable plugin_etot
|
2014-02-27 11:34:09 +00:00 |
|
pseudo_types.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
pw_dot.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
|
qeh5_module.f90
|
fix strange bug of qeh5 with pgi+Mlarge_arrays
|
2018-08-08 14:55:43 +02:00 |
|
qes_libs.f90
|
few additions to pw xml schema and other fixes
|
2018-08-23 11:01:17 +02:00 |
|
qes_read_module.f90
|
few additions to pw xml schema and other fixes
|
2018-08-23 11:01:17 +02:00 |
|
qes_types.f90
|
few additions to pw xml schema and other fixes
|
2018-08-23 11:01:17 +02:00 |
|
qexsd.f90
|
invert order of real_space_beta and real_space_q
|
2018-08-28 13:43:52 +02:00 |
|
qexsd_input.f90
|
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
|
2018-08-07 19:43:21 +02:00 |
|
qmmm.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
|
radial_gradients.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
radial_grids.f90
|
Minor change enabling quick-and-dirty memory printout for Modules/ as well
|
2017-11-29 15:37:33 +00:00 |
|
random_numbers.f90
|
using normal random numbers from random_numbers instad of redoing them in place
|
2017-03-22 16:04:01 +00:00 |
|
read_cards.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
read_input.f90
|
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
|
2018-08-07 19:43:21 +02:00 |
|
read_namelists.f90
|
Removal of obsolete lkpoint_dir variable
|
2019-01-28 22:26:32 +01:00 |
|
read_ncpp.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_pseudo.f90
|
Why using two lines to do what can be done with a single line?
|
2019-01-23 16:27:45 +01:00 |
|
read_upf_schema.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_upf_v1.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_upf_v2.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_uspp.f90
|
Last change wasn't working as expected on old formats. Cleanup.
|
2019-01-06 22:48:20 +01:00 |
|
recips.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
recvec.f90
|
Second step in G-vector generation reordering: subroutine "ggen" split into
|
2018-01-04 11:42:42 +01:00 |
|
recvec_subs.f90
|
fixed a bug in new ggens soubroutine
|
2018-05-11 10:54:13 -05:00 |
|
remove_tot_torque.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
rgen.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
run_info.f90
|
Ooops...new file was missing
|
2011-08-05 12:49:34 +00:00 |
|
set_hubbard_l.f90
|
Minor changes in DFPT+U
|
2018-11-08 14:16:19 +01:00 |
|
set_hubbard_n.f90
|
Minor changes in DFPT+U
|
2018-11-08 14:16:19 +01:00 |
|
set_signal.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
setqf.f90
|
routine upf_to_internal modified so that for USPP we set the augmentation charge as an
|
2016-07-20 11:42:37 +00:00 |
|
simpsn.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
sort.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
space_group.f90
|
More compilation speedup
|
2017-03-03 22:06:16 +00:00 |
|
sph_bes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
sph_dbes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
splinelib.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
test_input_file.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
timestep.f90
|
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
|
2007-06-11 17:13:15 +00:00 |
|
trimcheck.f90
|
More I/O tweaking for Windows:
|
2018-05-27 17:58:19 +02:00 |
|
tsvdw.f90
|
Cleanup of Tkatchenko-Scheffler
|
2019-01-24 19:18:48 +01:00 |
|
upf.f90
|
UPF v.1 files were no longer recognized after the recent UOF cleanup
|
2019-01-13 14:24:04 +01:00 |
|
upf_to_internal.f90
|
Cleanup of routines rewading pseudopotentials:
|
2018-12-29 22:09:38 +01:00 |
|
uspp.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
version.f90
|
corrected version number
|
2018-07-06 17:36:48 +02:00 |
|
volume.f90
|
The calculation of unit cell volume was still done using an algorithm
|
2017-06-07 12:06:04 +00:00 |
|
w0gauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
w1gauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
wannier_gw.f90
|
I forgot this.
|
2016-06-07 14:05:13 +00:00 |
|
wannier_new.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
wave_base.f90
|
Misc spelling errors
|
2017-10-25 20:08:57 +00:00 |
|
wavefunctions.f90
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
wgauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
wrappers.f90
|
Some more minor C-fortran cleanup
|
2017-07-18 17:35:40 +00:00 |
|
write_upf.f90
|
Upf IO
|
2018-02-07 13:09:37 +00:00 |
|
write_upf_schema.f90
|
Beginning of iotk removal from modules. Routines save_print_counter and
|
2018-08-11 09:10:55 +02:00 |
|
write_upf_v2.f90
|
Fix read write upf
|
2018-08-06 12:31:09 +00:00 |
|
ws_base.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
wyckoff.f90
|
There is no reason to have Wyckoff-related modules part in Modules/, part in
|
2017-05-05 20:00:43 +00:00 |
|
wypos.f90
|
Ooops, group 33 forgotten ...
|
2018-11-08 12:15:57 +01:00 |
|
xc_rVV10.f90
|
full lsda rho conversion
|
2019-01-21 12:02:37 +01:00 |
|
xc_vdW_DF.f90
|
More cleanup and maaybe small bugs fixed
|
2019-01-25 17:42:46 +01:00 |
|
xsf.f90
|
increasing the precision for writing density to XSF datagrid from f13.5 to f14.6 (the old precision may be a bit low for Bader analysis). This will increase the xsf file size by about 7%, but disks are much larger today than 20 years ago
|
2017-02-24 08:28:42 +00:00 |
|
ylmr2.f90
|
Modules are legit here, reverted
|
2017-03-05 08:01:49 +00:00 |
|
zdotc_wrapper.f90
|
Harmonization of #ifdef's into "#if defined ()"
|
2018-04-25 22:56:07 +02:00 |
|
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |
b85a82aeb4