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Makefile
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Implementation of reading part of new XML schema file added. If compiled with the FLAG __XSD the code will write the XML output file described by the schema and restart information will also be read from the new XML file. Still in testing phase.
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2016-07-21 14:44:22 +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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option tbeta_smoothing similar to tq_smoothing added.
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2016-07-28 18:52:36 +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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- small boxes fft variables placed in a separate datatype, and removed from fft type
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2016-08-06 09:09:42 +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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option tbeta_smoothing similar to tq_smoothing added.
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2016-07-28 18:52:36 +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_files.f90
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Implementation of reading part of new XML schema file added. If compiled with the FLAG __XSD the code will write the XML output file described by the schema and restart information will also be read from the new XML file. Still in testing phase.
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2016-07-21 14:44:22 +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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- small boxes fft variables placed in a separate datatype, and removed from fft type
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2016-08-06 09:09:42 +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.
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2016-03-25 14:42:17 +00:00 |
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qes_libs.f90
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completed the implementation of the new tq_smoothing variable in the new xml schema
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2016-07-27 17:17:32 +00:00 |
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qes_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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qes_types.f90
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completed the implementation of the new tq_smoothing variable in the new xml schema
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2016-07-27 17:17:32 +00:00 |
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qexml.f90
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option tbeta_smoothing similar to tq_smoothing added.
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2016-07-28 18:52:36 +00:00 |
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qexsd.f90
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Implementation of reading part of new XML schema file added. If compiled with the FLAG __XSD the code will write the XML output file described by the schema and restart information will also be read from the new XML file. Still in testing phase.
|
2016-07-21 14:44:22 +00:00 |
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qexsd_input.f90
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option tbeta_smoothing similar to tq_smoothing added.
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2016-07-28 18:52:36 +00:00 |
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qexsd_reader_module.f90
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completed the implementation of the new tq_smoothing variable in the new xml schema
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2016-07-27 17:17:32 +00:00 |
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qmmm.f90
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- aradii now computed by QE, LAMMPS sends to QE only atomic types and masses,
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2016-07-25 07:25:46 +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
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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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Wyckoff positions like "Atom 48n x y z" should be now recognized and yield
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2016-04-17 13:59:21 +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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option tbeta_smoothing similar to tq_smoothing added.
|
2016-07-28 18:52:36 +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
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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 |
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read_upf_v1.f90
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Fix suggested by Axel for GIPAW version check - likely an obscolescent case
|
2013-11-15 20:49:02 +00:00 |
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read_upf_v2.f90
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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
|
option tbeta_smoothing similar to tq_smoothing added.
|
2016-07-28 18:52:36 +00:00 |
|
recips.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 |
|
recvec.f90
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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 |
|
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
|
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
|
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 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
|
option tbeta_smoothing similar to tq_smoothing added.
|
2016-07-28 18:52:36 +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 |
92503eb2cd