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Makefile
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Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec)
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2010-03-17 12:01:22 +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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autopilot.f90
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- a syntax error in a write statement was causing ibm compiler to stop
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2009-12-12 17:18:59 +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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berry_phase.f90
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Axel's patch: removal of unused variables, replacement of variable "index"
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2006-11-27 15:06:51 +00:00 |
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bfgs_module.f90
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Make BFGS cell relaxation honour 'cell_dofree'. Courtesy of Boris Kozinsky. (D.C.)
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2010-04-02 04:39:16 +00:00 |
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cell_base.f90
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Variables in input_parameters should not be used during the calculation,
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2010-06-12 17:04:48 +00:00 |
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check_stop.f90
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More minor I/O cleanup
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2010-06-11 14:43:50 +00:00 |
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clocks.f90
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Time report simplified, following suggestion by Filippo
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2010-06-23 11:40:22 +00:00 |
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constants.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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constraints_module.f90
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Removing debug edit that slipped in last commit.
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2009-11-10 12:58:00 +00:00 |
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control_flags.f90
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More variables that should have an initial value
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2010-04-08 15:28:12 +00:00 |
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coulomb_vcut.f90
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Until the day all compilers will have an intrinsic erf that works:
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2010-02-15 17:15:11 +00:00 |
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descriptors.f90
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- cleanup
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2008-11-02 16:05:58 +00:00 |
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dspev_drv.f90
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Format "x" not standard, replaced by "1x"
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2009-12-12 09:51:08 +00:00 |
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electrons_base.f90
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Variable 'multiplicity' removed from input
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2009-11-24 09:10:27 +00:00 |
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energies.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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environment.f90
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First preliminary step towards I/O cleanup: unused/obsolete file names
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2010-06-11 13:55:58 +00:00 |
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error_handler.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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fft_base.f90
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Scatter/gather REAL(DP) arrays on the smooth grid. I need these two routines
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2010-05-24 17:34:01 +00:00 |
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fft_parallel.f90
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Normalize whitespace and keywords (N. Nemec)
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2010-02-22 08:13:22 +00:00 |
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fft_scalar.f90
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More instances of nonstandard forms for "Quantum ESPRESSO"
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2010-01-18 13:46:16 +00:00 |
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fft_types.f90
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src cleanup (N. Nemec)
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2010-02-22 08:14:49 +00:00 |
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funct.f90
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estetical touch on exx part
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2010-05-05 16:27:35 +00:00 |
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griddim.f90
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Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
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2007-07-18 10:23:06 +00:00 |
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input_parameters.f90
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- Penalty functional technique in CP for Hubbard U simulation
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2010-05-08 09:58:35 +00:00 |
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io_files.f90
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diropn moved from PW/ into module io_files (where it belongs). davcio also
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2010-06-13 11:29:12 +00:00 |
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io_global.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
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ions_base.f90
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Self explaining. (D.C.)
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2010-01-15 20:25:56 +00:00 |
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ions_nose.f90
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Cleanup of fixed parameters - only a few remains in parameters.f90.
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2009-02-19 09:49:49 +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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make.depend
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diropn moved from PW/ into module io_files (where it belongs). davcio also
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2010-06-13 11:29:12 +00:00 |
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metadyn_base.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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metadyn_io.f90
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Minor cleanup
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2010-04-20 17:12:42 +00:00 |
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metadyn_vars.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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mm_dispersion.f90
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Yet another fix (hopefully the last one) to parallelism in DFT-D.
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2009-10-01 09:01:20 +00:00 |
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mp.f90
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mp.f90: additional routine mp_get_r1 (N. Nemec)
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2010-03-11 10:14:37 +00:00 |
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mp_base.f90
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The pathscale compiler doesn't like routine "synchronize", apparently due
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2009-08-19 20:09:26 +00:00 |
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mp_global.f90
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- better definition of ortho sub-group (hopefully),
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2010-05-02 12:02:21 +00:00 |
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mp_wave.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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parallel_include.f90
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- compatibility with odd compilers
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2009-08-04 15:11:17 +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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fix read card to distinguish error from end-of-file (N. Nemec)
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2010-02-09 15:16:20 +00:00 |
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path_base.f90
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a new option "broyden2" is implemented for NEB optimization (templated
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2010-03-18 11:51:56 +00:00 |
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path_formats.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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path_io_routines.f90
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Minor cleanup of image parallelization for EXX; output is not redirected
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2010-04-20 09:54:34 +00:00 |
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path_opt_routines.f90
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a new option "broyden2" is implemented for NEB optimization (templated
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2010-03-18 11:51:56 +00:00 |
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path_reparametrisation.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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path_variables.f90
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a new option "broyden2" is implemented for NEB optimization (templated
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2010-03-18 11:51:56 +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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printout_base.f90
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Small changes and comment lines to run CP with nimage>1. Grep for
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2008-07-29 02:05:18 +00:00 |
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pseudo_types.f90
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Improved generation of FR PAW dataset.
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2010-03-13 10:45:42 +00:00 |
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ptoolkit.f90
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Format "x" not standard, replaced by "1x"
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2009-12-12 09:51:08 +00:00 |
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radial_grids.f90
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Obscure bug leading to NaNs in PAW calculations fixed (or in any event,
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2009-07-13 13:59:47 +00:00 |
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random_numbers.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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read_cards.f90
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- CP bug fix: "if" cannot be fused in reading the card k_points
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2010-05-15 16:49:24 +00:00 |
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read_namelists.f90
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Input flag "wf_collect" set true by default for CP
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2010-06-04 20:37:38 +00:00 |
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read_ncpp.f90
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two bugs triggered by setting initial values different from zero to integer:
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2010-03-27 10:46:09 +00:00 |
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read_upf_v1.f90
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Read harmlessy v0.1 GIPAW pseudopotentials. (D.C.)
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2010-03-23 15:20:49 +00:00 |
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read_upf_v2.f90
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two bugs triggered by setting initial values different from zero to integer:
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2010-03-27 10:46:09 +00:00 |
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read_uspp.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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recvec.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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set_signal.f90
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Minor compilation problems fixed, by RdM
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2010-02-25 19:51:34 +00:00 |
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sic.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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smallbox.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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splinelib.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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stick_base.f90
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More unallocated variables (courtesy of Vittorio Zecca)
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2010-04-14 13:45:43 +00:00 |
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task_groups.f90
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Do not print message "Task groups are in USE" if there is just one group.
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2010-03-12 09:31:11 +00:00 |
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timestep.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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upf.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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upf_to_internal.f90
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Yet another unitialized variable, which on sp6 turns out to get a "true" value
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2010-04-20 14:35:43 +00:00 |
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uspp.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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version.f90
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version number updated
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2010-05-03 20:56:02 +00:00 |
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wannier.f90
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Interface with wannier90 updated to v.1.2
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2010-01-28 20:23:58 +00:00 |
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wannier_new.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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wave_base.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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wavefunctions.f90
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Wavefunctions in pwscf are stored also for the noncollinear case
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2006-11-27 12:47:25 +00:00 |
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wrappers.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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write_upf_v2.f90
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Improved generation of FR PAW dataset.
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2010-03-13 10:45:42 +00:00 |
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ws_base.f90
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first implementation of Martyna-Tuckerman method to decouple periodic
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2009-09-09 12:59:40 +00:00 |
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xml_input.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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xml_io_base.f90
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Writing EXX variables into the restart file. (D.C.)
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2010-03-23 15:32:06 +00:00 |
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zhpev_drv.f90
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Obsolete and confufing variables iq* removed from phonon. Misc cleanup
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2010-05-17 11:21:25 +00:00 |
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