| .. |
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Makefile
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make.sys => make.inc. All other codes using make.sys should modify their build
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2016-06-25 07:26:50 +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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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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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: 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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becmod.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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bfgs_module.f90
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The data types and routines for writing the schema-compliant XML output
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2016-04-29 17:19:28 +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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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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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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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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check_stop.f90
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intel compiler complains that tex is used while undefined if it is not initialized, probably ecause OPEN defines EXISTS as intent in/out. HArmless problem, but it prevented run-time checks.
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2015-02-05 08:47:43 +00:00 |
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clocks.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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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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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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constants.f90
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Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
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2013-02-26 10:03:47 +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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Re-introduced back the logical variable "tddfpt", because it is used also by the Environ plugin and not only it was used by PHonon. I have put more clear comments about this in order not to forget. Maybe better solutions can be found in order to avoid the use of the variable tddfpt.
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2016-05-25 18:25:03 +00:00 |
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coulomb_vcut.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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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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dost.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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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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The newly added printout of configure flags may fail if configure variables
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2016-06-06 18:07:49 +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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Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler
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2015-09-24 13:10:28 +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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- separation of fft data type instances and scatter functions in different modules
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2015-10-29 09:08:16 +00:00 |
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fft_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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fft_custom.f90
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- FFT Modules replaced by FFTXlib
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2015-11-21 10:37:48 +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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funct.f90
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The data types and routines for writing the schema-compliant XML output
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2016-04-29 17:19:28 +00:00 |
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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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generate_function.f90
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stupid bug in a subroutine only used by Environ so far
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2016-03-04 13:51:31 +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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griddim.f90
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- FFT Modules replaced by FFTXlib
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2015-11-21 10:37:48 +00:00 |
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gth.f90
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Support for GTH pseudpotentials in the phonon code was missing (courtesy
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2016-07-19 16:07:13 +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
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2016-01-26 12:51:02 +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
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2016-01-26 12:51:02 +00:00 |
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input_parameters.f90
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Eliminated unused lcalc_z2 z2_m_threshold z2_z_threshold
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2016-07-20 09:07:56 +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_files.f90
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Duplicated variable "outdir" deleted from module io_files. BEWARE: will break
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2016-06-01 09:22:25 +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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svdW-DF implemented
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2015-09-11 20:44:10 +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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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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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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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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make.depend
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execution order of the ffts in the scalar case (cftt3ds) changed from
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2016-07-07 15:44:16 +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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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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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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Support for Hardware Performance Monitor for SP machines is obsolete
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2016-04-22 06:30:45 +00:00 |
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mp_bands.f90
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- adding a variable to identify the root group ID
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2016-06-03 16:21:16 +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_global.f90
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- call to init_diag made more clear, hopefully..
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2016-03-29 21:26:11 +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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Calls to mpi_comm_split replaced by interface mp_comm_split
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2014-01-11 09:14:24 +00:00 |
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mp_wave.f90
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- commit of Axel patches to remove dependencies form mpi_world_comm
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2013-09-26 15:47:31 +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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- commit of Axel patches to remove dependencies form mpi_world_comm
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2013-09-26 15:47:31 +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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Cards and namelists in pw and cp are broadcast within an image, not to all
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2013-01-30 08:10:30 +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
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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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Added support for analytical GTH PPs, courtesy of Sebastiano Caravati
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2015-06-12 08:24:39 +00:00 |
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pw_dot.f90
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Moved here.
|
2016-03-25 14:42:17 +00:00 |
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qes_libs.f90
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array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections
|
2016-07-18 17:14:17 +00:00 |
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qes_module.f90
|
The data types and routines for writing the schema-compliant XML output
|
2016-04-29 17:19:28 +00:00 |
|
qes_types.f90
|
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections
|
2016-07-18 17:14:17 +00:00 |
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qexml.f90
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This prevents trouble if the optional variable is not there
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2016-04-05 07:56:28 +00:00 |
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qexsd.f90
|
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections
|
2016-07-18 17:14:17 +00:00 |
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qexsd_input.f90
|
array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections
|
2016-07-18 17:14:17 +00:00 |
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qmmm.f90
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- adding changes from Axel
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2016-07-13 08:58:06 +00:00 |
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radial_gradients.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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radial_grids.f90
|
Some compilers (e.g. cray) complain if a structure is passed to a subroutine
|
2016-02-15 09:39:08 +00:00 |
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random_numbers.f90
|
Very funny problem with the random-number generator randy: if incorrectly
|
2012-11-11 14:44:36 +00:00 |
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read_cards.f90
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Wyckoff positions like "Atom 48n x y z" should be now recognized and yield
|
2016-04-17 13:59:21 +00:00 |
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read_input.f90
|
References to mp_global replaced by references to specific modules for
|
2013-10-07 08:10:00 +00:00 |
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read_namelists.f90
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Eliminated unused lcalc_z2 z2_m_threshold z2_z_threshold
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2016-07-20 09:07:56 +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
|
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
|
Eliminated unused lcalc_z2 z2_m_threshold z2_z_threshold
|
2016-07-20 09:07:56 +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 |
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recvec.f90
|
Fixed a few misspells; final deallocation of a pointer, that may
|
2012-05-19 20:19:27 +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
|
Small change on previous commit: apparently (i.e. according to documentation) LoadLeveler send a SIGXCPU after soft_wall is reached and SIGKILL when har_wall is reached. I've added trapping of SIGXCPU.
|
2014-06-04 14:23:19 +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
|
Bug fix: A problem with the space-group generator in the monoclinic case.
|
2014-12-17 16:45:45 +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
|
The IBM compiler with OpenMP needs a separate directive "reduction"
|
2016-04-30 06:29:07 +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
|
Added the non-local (nlc) flag to the dft definition. Now PP and dft
|
2011-04-27 15:18:18 +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 v5.4.0 release
|
2016-04-24 18:25:19 +00:00 |
|
volume.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 |
|
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
|
More minor patches from Axel for Windows
|
2013-11-05 17:09:39 +00:00 |
|
write_upf_v2.f90
|
Bug fix for NC pseudos w GIPAW info, for upf version 2 only.
|
2012-11-27 13:57:46 +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 |
|
wypos.f90
|
Incorrect labels for some Wyckoff positions for group 138, origin_choice=2
|
2016-05-19 19:23:09 +00:00 |
|
xc_rVV10.f90
|
phonon with vdW-DF/vdw-DF2/rVV10 added.
|
2016-04-11 15:40:37 +00:00 |
|
xc_vdW_DF.f90
|
wrong communicator was used to collect data inside the band group
|
2015-11-05 03:49:57 +00:00 |
|
xml_input.f90
|
Input file wasn't properly written to a xml file by CP. Note that:
|
2014-07-15 15:55:02 +00:00 |
|
xml_io_base.f90
|
Added a new post-proc utility to convert the charge density file
|
2015-05-07 12:27:31 +00:00 |
|
xsf.f90
|
Moved from PP/src.
|
2016-03-25 15:02:22 +00:00 |
|
ylmr2.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 |
|
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.
|
2016-03-25 14:43:57 +00:00 |
c7a874dd4c