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Makefile
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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +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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Fixed compilation problem after yesterday commmits, removed some unused
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2010-08-18 07:06:04 +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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bfgs_module.f90
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bug-fix: the cell volume omega is defined as positive even when the at(*,*) vectors form a left-handed set. This is the choice made in latgen and needs to be consistently used in bfgs_module as well.
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2011-06-10 08:06:19 +00:00 |
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cell_base.f90
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CP can also recognize ibrav=-12 (untested)
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2011-06-16 20:02:13 +00:00 |
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check_stop.f90
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Fixed compilation problem after yesterday commmits, removed some unused
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2010-08-18 07:06:04 +00:00 |
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clocks.f90
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Warning message should go to stdout, not to unit 0
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2011-02-13 14:23:41 +00:00 |
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constants.f90
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Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values.
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2011-02-23 14:18:45 +00:00 |
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constraints_module.f90
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Erroneous error
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2010-12-21 17:29:20 +00:00 |
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control_flags.f90
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There is lots of code duplication between ph.x and turbo_lanczos.x . Merging h_psiq and lr_h_psiq.
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2011-06-15 15:04:11 +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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More PW-CP variable-name unification:
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2010-10-13 18:28:46 +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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Check on total magnetization (valid for integer values only) replaced by
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2011-02-14 11:57:12 +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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Removed redirections of stdout for first image in environment_start,
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2011-02-12 21:09:52 +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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- removing the dependency of "fft" modules from mp_global,
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2011-02-13 10:55:31 +00:00 |
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fft_interfaces.f90
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Option -D__USE_3D_FFT wasn't working any longer
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2011-02-23 15:43:14 +00:00 |
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fft_parallel.f90
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- removing the dependency of "fft" modules from mp_global,
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2011-02-13 11:04:51 +00:00 |
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fft_scalar.f90
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Variables related to "small boxes" moved out of general modules into a
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2010-12-27 17:33:53 +00:00 |
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fft_types.f90
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- removing the dependency of "fft" modules from mp_global,
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2011-02-13 10:55:31 +00:00 |
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funct.f90
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Minor documentation fix
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2011-07-02 07:45:18 +00:00 |
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griddim.f90
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Almost final merge of G-vector generation between PW and CP:
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2011-01-05 16:04:54 +00:00 |
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image_io_routines.f90
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Removed redirections of stdout for first image in environment_start,
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2011-02-12 21:09:52 +00:00 |
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input_parameters.f90
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Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within
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2011-04-21 16:12:36 +00:00 |
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io_files.f90
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open_input_file modified to automatically detect xml. There is no nedd
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2011-07-04 15:27:16 +00:00 |
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io_global.f90
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Small bug preventing compilation.
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2011-03-04 11:39:55 +00:00 |
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ions_base.f90
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Primitive lattice vectors made uniform with PW: now they are stored, divided
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2011-01-31 14:47:40 +00:00 |
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kernel_table.f90
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open_input_file modified to automatically detect xml. There is no nedd
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2011-07-04 15:27:16 +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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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +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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Startup routines mp_start and mp_env merged into one
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2011-01-17 21:05:54 +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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forgot write(0,*) in mp_global.f90
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2011-03-23 12:43:56 +00:00 |
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mp_image_global_module.f90
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in mp_global now two routines mp_global_startup and mp_global_startup_new.
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2011-01-27 10:13:23 +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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open_close_input_file.f90
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open_input_file modified to automatically detect xml. There is no nedd
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2011-07-04 15:27:16 +00:00 |
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open_close_input_file_interf.f90
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open_input_file modified to automatically detect xml. There is no nedd
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2011-07-04 15:27:16 +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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Minor cleanup.
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2010-12-29 16:13:41 +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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plugin_arguments.f90
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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +00:00 |
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plugin_flags.f90
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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +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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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +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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Misc changes to dynamics:
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2011-05-27 18:35:35 +00:00 |
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read_cards.f90
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Lines of zero length are allowed when giving the input of k or q points
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2011-04-29 08:08:07 +00:00 |
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read_namelists.f90
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Added trigonal R with threfold axis along 111 (ibrav=-5)
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2011-06-30 15:38:44 +00:00 |
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read_ncpp.f90
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Backward-compatibility with old PP format solved hopefully for good.
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2011-06-25 14:55:05 +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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bug fixes:
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2011-05-26 11:53:24 +00:00 |
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read_uspp.f90
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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +00:00 |
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read_xml.f90
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small modif to read_xml.f90 Simone Ziraldo.
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2010-10-26 13:32:31 +00:00 |
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read_xml_cards.f90
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path units and files erased from io_files, if(tapos) return added to read_cards
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2010-12-20 22:14:44 +00:00 |
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read_xml_fields.f90
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path units and files erased from io_files, if(tapos) return added to read_cards
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2010-12-20 22:14:44 +00:00 |
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recvec.f90
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- communicator of the group on which g-vecs are distributed
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2011-01-16 08:46:52 +00:00 |
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recvec_subs.f90
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G-vectors are generated using the same range of Miller indices used to
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2011-03-28 16:47:36 +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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Several '' (nonstandard) replaced with ' ' (standard), or with "
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2010-12-07 16:17:49 +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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- communicator of the g-vec group passed as argument
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2011-01-19 22:13:34 +00:00 |
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stick_set.f90
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Writing "Paralellization info" in serial case doesn't look like a great idea
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2011-06-14 15:29:24 +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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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +00:00 |
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uspp.f90
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Minor cleanup in xml data file, minor pw-cp merge (calculation of number
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2011-02-17 21:27:28 +00:00 |
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version.f90
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Version number updated to 4.3.1 (even if there are still a few bugs to be fixed)
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2011-05-05 14:19:38 +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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- adding varaibles to manage band group
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2010-12-28 00:16:27 +00:00 |
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wavefunctions.f90
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- transitional variables for band parallelization in CPV
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2011-01-03 09:29:52 +00:00 |
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wrappers.f90
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- adding symlink function to be used with PLUMED and CP
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2011-04-25 20:58:04 +00:00 |
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write_upf_v2.f90
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bug fixes:
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2011-05-26 11:53:24 +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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xc_vdW_DF.f90
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Removed useless variable that was incorrectly defined
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2011-04-28 11:05:44 +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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assume_isolated flags are stored and read on restart.
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2011-04-29 07:04:39 +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 |
f83cfca2a0