| .. |
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Makefile
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hdf5 interface has been readapted to recent changes of the binary output. H5F5 interface now works for 1.10.x as well as 1.8.x libraries and can be compiled using serial hdf5 libraries
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2017-06-04 17:42:17 +00:00 |
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atom.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
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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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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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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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becmod.f90
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dummy cleanup
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2017-01-18 10:50:07 +00:00 |
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bfgs_module.f90
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Explicit units added to convergence criteria
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2017-02-19 09:36:57 +00:00 |
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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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bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
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2017-03-03 13:21:49 +00:00 |
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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
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2016-01-26 12:51:02 +00:00 |
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cell_base.f90
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Utilities for conversion from crystallographic to celldm parameters and to
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2017-06-08 18:48:23 +00:00 |
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check_stop.f90
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Cleanup, removal of unused C subroutines
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2017-07-15 20:18:16 +00:00 |
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clocks.f90
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Cleanup, removal of unused C subroutines
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2017-07-15 20:18:16 +00:00 |
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command_line_options.f90
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-npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization
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2016-03-24 19:14:59 +00:00 |
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compute_dipole.f90
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fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
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2017-05-29 10:29:28 +00:00 |
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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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1. got rid of unused program_name variable
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2016-09-01 12:42:32 +00:00 |
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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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Utilities for conversion from crystallographic to celldm parameters and to
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2017-06-08 18:48:23 +00:00 |
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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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environment.f90
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changes needed in environment module for hdf5 to work
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2017-06-09 15:54:03 +00:00 |
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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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error_handler.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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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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New version of ESM, courtesy of Minoru Otani
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2015-07-30 11:48:07 +00:00 |
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fd_gradient.f90
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fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
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2017-05-29 10:29:28 +00:00 |
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fft_base.f90
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- no need to keep the instance of smap descriptor in the base library
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2016-08-17 22:46:37 +00:00 |
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fft_custom.f90
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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +00:00 |
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fft_rho.f90
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Charge density is written and read in reciprocal space for PW also. There are
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2017-05-16 15:00:18 +00:00 |
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find_free_unit.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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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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Attempt to support the SCAN metaGGA functional. Please check!
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2017-03-26 14:23:26 +00:00 |
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functionals.f90
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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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generate_function.f90
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Some improvements (?) to documentation and coding of "average.x"
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2017-06-01 08:25:32 +00:00 |
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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
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2016-01-26 12:51:02 +00:00 |
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gth.f90
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Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano
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2016-08-19 15:56:23 +00:00 |
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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
|
2016-01-26 12:51:02 +00:00 |
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hdf5_qe.f90
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hdf5 interface has been readapted to recent changes of the binary output. H5F5 interface now works for 1.10.x as well as 1.8.x libraries and can be compiled using serial hdf5 libraries
|
2017-06-04 17:42:17 +00:00 |
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inpfile.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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input_parameters.f90
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Variables were missing from namelist in previous commit; minor format change
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2017-04-04 15:39:36 +00:00 |
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int_to_char.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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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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The declatations of some hdf5 related variable were placed after execution statements.
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2017-06-24 06:59:57 +00:00 |
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io_files.f90
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Charge density in G-space for "new" I/O format, only by CP (PW coming next)
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2017-05-15 07:02:35 +00:00 |
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io_global.f90
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Trying to figure out how to clean up the considerable mess with units ...
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2013-02-04 21:42:18 +00:00 |
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ions_base.f90
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Misc changes for NAG compiler, by Samuel, plus make.depend update
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2016-04-06 16:41:55 +00:00 |
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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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Utilities for conversion from crystallographic to celldm parameters and to
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2017-06-08 18:48:23 +00:00 |
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libxc.f90
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Added TB09 functional, from libxc, courtesy of Eric Germaneau.
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2014-07-08 10:57:02 +00:00 |
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libxc_funcs.f90
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Added TB09 functional, from libxc, courtesy of Eric Germaneau.
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2014-07-08 10:57:02 +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
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2016-01-26 12:51:02 +00:00 |
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lsda_functionals.f90
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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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make.depend updated
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2017-06-30 08:43:06 +00:00 |
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matches.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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metagga.f90
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Compilation without libxc was broken
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2017-03-27 15:26:16 +00:00 |
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mm_dispersion.f90
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Phonons with DFT+D2. May or may not work.
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2016-04-02 06:43:47 +00:00 |
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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
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2016-01-26 12:51:02 +00:00 |
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mp.f90
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Oups .. bcast_real ==> bcast_integer.
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2017-04-05 16:58:44 +00:00 |
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mp_bands.f90
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- adding the possibility to restore "old" band parallelization in CP
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2017-03-03 09:09:47 +00:00 |
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mp_base.f90
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- removing LA files
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2016-01-23 20:04:03 +00:00 |
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mp_diag.f90
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- generalization of mp_diag, removing dependencise from the communicator hierarchy,
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2016-03-23 06:14:26 +00:00 |
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mp_exx.f90
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Hidden and unused switch turning old band parallelization on removed
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2017-03-03 17:02:53 +00:00 |
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mp_global.f90
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- adding the possibility to restore "old" band parallelization in CP
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2017-03-03 09:09:47 +00:00 |
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mp_images.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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mp_pools.f90
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New series of communicators, which are orthogonal to the pools (hence the name "orthopools"), each orthopool contain the CPUs with the same rank from all pools
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2016-10-25 09:37:19 +00:00 |
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mp_wave.f90
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New I/O for CP should work with ensemble dynamics as well: matrix z written
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2017-06-01 20:17:44 +00:00 |
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mp_world.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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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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Just in case: "attr" is always set to something if present
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2016-02-03 10:04:32 +00:00 |
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parallel_include.f90
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QE made ready to use MPI module instead of mpif.h include file. See the three
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2016-11-25 14:11:28 +00:00 |
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parameters.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
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parser.f90
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Last occurrence of __XLF removed
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2016-10-03 09:44:13 +00:00 |
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paw_variables.f90
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PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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2010-05-23 11:50:22 +00:00 |
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plot_io.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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plugin_arguments.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
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plugin_flags.f90
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added use_environ to plugin flags and arguments
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2014-02-24 16:40:55 +00:00 |
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plugin_variables.f90
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missing PUBLIC statement for variable plugin_etot
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2014-02-27 11:34:09 +00:00 |
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pseudo_types.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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pw_dot.f90
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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +00:00 |
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qeh5_module.f90
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the file qeh5_module.f90 can be compiled only with the hdf5 library. The needed preprocessor instruction was missing
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2017-06-04 18:09:26 +00:00 |
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qes_libs.f90
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lread and lwrite attributes in qes_types are now defined false and set to true only after initialization
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2017-03-20 07:46:21 +00:00 |
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qes_module.f90
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the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
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2016-08-30 09:38:41 +00:00 |
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qes_types.f90
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FCP output fields are not more printed out when non initialized; as prescribed by the schema tha the Functional is indicated by its short name also in output
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2017-06-09 20:49:09 +00:00 |
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qexml.f90
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missing error handling in scans of qexml_read_efield. fixed
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2017-05-26 10:48:54 +00:00 |
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qexsd.f90
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fixed inconsistency spotted with debug flags
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2017-06-01 16:11:24 +00:00 |
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qexsd_input.f90
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two more fake allocations for passing initialized arguments to qes_libs init routines
|
2017-04-27 19:14:27 +00:00 |
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qexsd_reader_module.f90
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Utilities for conversion from crystallographic to celldm parameters and to
|
2017-06-08 18:48:23 +00:00 |
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qmmm.f90
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fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
|
2017-05-29 10:29:28 +00:00 |
|
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 |
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radial_grids.f90
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Some compilers (e.g. cray) complain if a structure is passed to a subroutine
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2016-02-15 09:39:08 +00:00 |
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random_numbers.f90
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using normal random numbers from random_numbers instad of redoing them in place
|
2017-03-22 16:04:01 +00:00 |
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read_cards.f90
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Patches by Dmitry Korotin for Wannier Hamiltonian
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2016-09-18 08:59:04 +00:00 |
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read_input.f90
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References to mp_global replaced by references to specific modules for
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2013-10-07 08:10:00 +00:00 |
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read_namelists.f90
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Added missing broadcasts of variables for SCDM localization
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2017-06-14 16:16:19 +00:00 |
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read_ncpp.f90
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More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
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read_pseudo.f90
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Added the (undocumented) possibility to read the cutoff from pseudopotential
|
2015-10-19 19:49:51 +00:00 |
|
read_upf_v1.f90
|
Fix suggested by Axel for GIPAW version check - likely an obscolescent case
|
2013-11-15 20:49:02 +00:00 |
|
read_upf_v2.f90
|
Unneeded PAW initialization for non-PAW atoms could lead to crashes
|
2014-03-15 14:46:02 +00:00 |
|
read_uspp.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
read_xml.f90
|
More removal of unused/obsolete/unimplemented cards
|
2014-10-13 10:23:03 +00:00 |
|
read_xml_cards.f90
|
More removal of unused/obsolete/unimplemented cards
|
2014-10-13 10:23:03 +00:00 |
|
read_xml_fields.f90
|
First of 4 commits adding monopole compensation charge
|
2016-08-17 09:02:22 +00:00 |
|
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
|
New band parallelization for EXX, contributed by Taylor Barnes et al.
|
2017-02-07 17:39:25 +00:00 |
|
recvec_subs.f90
|
- separation of fft data type instances and scatter functions in different modules
|
2015-10-29 09:08:16 +00:00 |
|
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
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
set_hubbard_n.f90
|
The data types and routines for writing the schema-compliant XML output
|
2016-04-29 17:19:28 +00:00 |
|
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
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
tsvdw.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
upf.f90
|
An attempt to make the "error number" less viysible
|
2012-07-09 15:54:44 +00:00 |
|
upf_to_internal.f90
|
variable upf%q_with_l back to his input value as it is not anymore used in the code
|
2016-07-20 17:56:02 +00:00 |
|
uspp.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
version.f90.in
|
Getting ready for v6.1
|
2017-02-18 18:37:10 +00:00 |
|
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
|
References to mp_global replaced by references to specific modules for
|
2013-10-07 08:10:00 +00:00 |
|
wavefunctions.f90
|
- adding memory alignment directives to have a performance improvement on Intel architecure (CPU+Network),
|
2015-02-23 11:14:15 +00:00 |
|
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
|
Cleanup. IMPORTANT NOTICE: the "collected" format is now the default
|
2017-05-24 20:40:21 +00:00 |
|
write_upf_v2.f90
|
The ampersand is a reserved character in XML. It must be replaced with the "&" escape sequence to make the upf v2 files readable with all XML libraries and not just iotk.
|
2017-06-24 07:30:35 +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
|
bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
|
2017-03-03 13:21:49 +00:00 |
|
xc_rVV10.f90
|
- adding "howmany" parameter to the cfft3d subroutine,
|
2016-08-19 22:55:53 +00:00 |
|
xc_vdW_DF.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
xml_input.f90
|
The new xml format with schema is now the default. Use configure option
|
2017-03-16 09:42:22 +00:00 |
|
xml_io_base.f90
|
Forgotten print was making many tests to fail (binary characters in output)
|
2017-05-18 14:18:11 +00:00 |
|
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
|
make.sys => make.inc. All other codes using make.sys should modify their build
|
2016-06-25 07:26:50 +00:00 |
|
zvscal.f90
|
Moved here.
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2016-03-25 14:43:57 +00:00 |
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