| .. |
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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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…
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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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…
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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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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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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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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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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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- 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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- 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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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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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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"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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implicit none
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2016-08-28 10:33:36 +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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More cleanup of I/O, HDF5 and IOTK cases made more uniform
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2016-08-30 07:27:48 +00:00 |
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io_files.f90
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More removal of unused or useless I/O variables
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2016-08-21 20:52:17 +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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…
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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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added the writing of the g.hdf5 file, it is an ugly hdf5 with only attributes but better that one there than one that the gvecs.dat one in the end. Anyhow is going to disappear in the stable version. Thanks to Ye Luo for prompt tests
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2016-08-29 18:02:26 +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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__CUDA deprecated. QE-GPU as it is packaged now is not compatible with QE 6.x
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2016-08-28 22:23:24 +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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|
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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)
|
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
|
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
|
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
|
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 |
|
qes_module.f90
|
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
|
2016-08-30 09:38:41 +00:00 |
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qes_types.f90
|
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
|
2016-08-30 09:38:41 +00:00 |
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qexml.f90
|
added the writing of the g.hdf5 file, it is an ugly hdf5 with only attributes but better that one there than one that the gvecs.dat one in the end. Anyhow is going to disappear in the stable version. Thanks to Ye Luo for prompt tests
|
2016-08-29 18:02:26 +00:00 |
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qexsd.f90
|
removed reading of the QEXSD environment variable which is not needed anymore
|
2016-08-22 17:49:46 +00:00 |
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qexsd_input.f90
|
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
|
2016-08-30 09:38:41 +00:00 |
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qexsd_reader_module.f90
|
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
|
2016-08-30 09:38:41 +00:00 |
|
qmmm.f90
|
- 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
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
radial_grids.f90
|
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 |
|
read_cards.f90
|
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
|
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
|
One more problem in yesterday's commits for new I/O
|
2016-08-26 09:52:46 +00:00 |
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read_ncpp.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
|
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
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2016-01-20 10:34:27 +00:00 |
|
read_xml.f90
|
More removal of unused/obsolete/unimplemented cards
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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 |
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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 |
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setqf.f90
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routine upf_to_internal modified so that for USPP we set the augmentation charge as an
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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
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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
|
…
|
|
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test_input_file.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 |
|
timestep.f90
|
…
|
|
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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"
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2016-04-30 06:29:07 +00:00 |
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upf.f90
|
An attempt to make the "error number" less viysible
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2012-07-09 15:54:44 +00:00 |
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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
|
Added interface with PALENQUE. Following the traditional logic (or lack of it)
|
2016-08-24 19:54:34 +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
|
…
|
|
|
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
|
- adding "howmany" parameter to the cfft3d subroutine,
|
2016-08-19 22:55:53 +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
|
cleanup of some unusued variables
|
2016-08-27 17:02:50 +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 |
c2953a6c8d