| .. |
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Makefile
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cleanup of some unusued variables
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2016-08-27 17:02:50 +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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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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bugfix for commit 13119
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2016-10-27 08:47:32 +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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First of 4 commits adding monopole compensation charge
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2016-08-17 09:02:22 +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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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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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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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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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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- 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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- 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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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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Redundant routine kpoint_global_indices replaced by global_kpoint_index.
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2016-09-01 08:20:30 +00:00 |
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functionals.f90
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Some constants were not explicitly defined as double precision (including one
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2016-10-04 14:25:51 +00:00 |
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generate_function.f90
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"index" is a fortran function, better to use something else. For uniformity
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2016-08-23 20:17:08 +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
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2016-01-26 12:51:02 +00:00 |
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hdf5_qe.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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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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Previously removed parameters have resurfaced. Removed again.
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2016-08-17 19:56:08 +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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in the "xml enabled" modality read_wfc left wave function files open. Fixed.
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2016-09-25 12:05:29 +00:00 |
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io_files.f90
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reduction of "#if defined (__XSD)" clauses.
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2016-09-29 08:31:44 +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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Kernel table file is copied it the <prefix>.save directory
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2016-11-17 10:35:52 +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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Minor cleanup of symmetry routines:
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2016-10-23 19:40:46 +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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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +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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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +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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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_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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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +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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qes_libs.f90
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not working version of qes_libs.f90 was commited in revision 13154
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2016-11-15 16:22:23 +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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Few modification to the pw.x XML scheme.
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2016-11-15 15:48:23 +00:00 |
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qexml.f90
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More preliminary changes needed to set new xml schema as default.
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2016-11-14 12:42:47 +00:00 |
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qexsd.f90
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Debug print removed
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2016-11-22 16:48:44 +00:00 |
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qexsd_input.f90
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added fcp_opt and fcp_mu elements to the XML input element
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2016-09-26 19:21:47 +00:00 |
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qexsd_reader_module.f90
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Few modification to the pw.x XML scheme.
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2016-11-15 15:48:23 +00:00 |
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qmmm.f90
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- real space grid initialization moved to fft_types module
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2016-08-09 21:38:57 +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
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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
|
Very funny problem with the random-number generator randy: if incorrectly
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2012-11-11 14:44:36 +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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Reminder: empty strings are nonstandard in fortran, use ' ', not ''
|
2016-10-13 11:25:10 +00:00 |
|
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
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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
|
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
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
setqf.f90
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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
|
Bug fix: A problem with the space-group generator in the monoclinic case.
|
2014-12-17 16:45:45 +00:00 |
|
sph_bes.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 |
|
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
|
QE v6.0
|
2016-10-02 19:45:08 +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
|
Correction to Wyckoff position definition (space group 36).
|
2016-10-27 08:26:55 +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
|
More preliminary changes needed to set new xml schema as default.
|
2016-11-14 12:42:47 +00:00 |
|
xml_io_base.f90
|
in the "xml enabled" modality read_wfc left wave function files open. Fixed.
|
2016-09-25 12:05:29 +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 |
183c05d234