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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 |
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 |
autopilot.f90
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Cleanup
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2011-07-19 13:47:16 +00:00 |
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 |
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 |
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 |
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 |
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 |
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 |
constraints_module.f90
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Erroneous error
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2010-12-21 17:29:20 +00:00 |
control_flags.f90
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Minor cleanup
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2011-08-01 14:59:44 +00:00 |
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 |
descriptors.f90
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substituting the integer array containing the
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2011-07-24 21:56:14 +00:00 |
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 |
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 |
energies.f90
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First batch of changes needed for hybrid functioonals in CP using Wannier
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2011-07-31 12:24:24 +00:00 |
environment.f90
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Link to soon-to-be-obsolete wiki page replaced by QE website link
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2011-07-30 08:04:05 +00:00 |
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 |
fft_base.f90
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- smallbox_grid variables substituted with structure dfftb (as for dense and smooth grid)
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2011-07-16 17:14:59 +00:00 |
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 |
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 |
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 |
fft_types.f90
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- grid data structure merged with the fft data structure.
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2011-07-14 22:14:15 +00:00 |
funct.f90
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Final additions for the CP+Wannier+hybrid functionals. Changes to funct.f90
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2011-08-02 06:45:16 +00:00 |
griddim.f90
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Problem with recent changes: nr1, nr2, nr3 read from input were not used.
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2011-07-16 17:35:29 +00:00 |
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 |
input_parameters.f90
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First batch of changes needed for hybrid functioonals in CP using Wannier
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2011-07-31 12:24:24 +00:00 |
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 |
io_global.f90
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Small bug preventing compilation.
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2011-03-04 11:39:55 +00:00 |
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 |
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 |
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 |
make.depend
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First batch of changes needed for hybrid functioonals in CP using Wannier
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2011-07-31 12:24:24 +00:00 |
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 |
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 |
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 |
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 |
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 |
mp_wave.f90
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First batch of changes needed for hybrid functioonals in CP using Wannier
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2011-07-31 12:24:24 +00:00 |
open_close_input_file.f90
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Bugfix for open_close_input_file.f90 .
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2011-07-13 18:32:40 +00:00 |
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 |
parallel_include.f90
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- compatibility with odd compilers
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2009-08-04 15:11:17 +00:00 |
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 |
parser.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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 |
plugin_arguments.f90
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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +00:00 |
plugin_flags.f90
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added -pw2casino to plugin_arguments.
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2011-03-15 15:17:37 +00:00 |
printout_base.f90
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- real space grid variables (nr1, nr2, ecc...) substituted by a data type.
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2011-07-10 20:56:44 +00:00 |
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 |
ptoolkit.f90
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substituting the integer array containing the
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2011-07-24 21:56:14 +00:00 |
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 |
random_numbers.f90
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Misc changes to dynamics:
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2011-05-27 18:35:35 +00:00 |
read_cards.f90
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Unused variable removed
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2011-07-19 13:56:11 +00:00 |
read_namelists.f90
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Second batch of changes and additions needed for hybrid functionals with
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2011-08-01 09:57:39 +00:00 |
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 |
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 |
read_upf_v2.f90
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bug fixes:
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2011-05-26 11:53:24 +00:00 |
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 |
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 |
read_xml_cards.f90
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Unused variable removed
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2011-07-19 13:56:11 +00:00 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
stick_set.f90
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- grid data structure merged with the fft data structure.
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2011-07-14 22:14:15 +00:00 |
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 |
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 |
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 |
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 |
version.f90
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Version number updated to 4.3.2
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2011-07-07 15:27:07 +00:00 |
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 |
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 |
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 |
wavefunctions.f90
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Second batch of changes and additions needed for hybrid functionals with
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2011-08-01 09:57:39 +00:00 |
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 |
write_upf_v2.f90
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bug fixes:
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2011-05-26 11:53:24 +00:00 |
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 |
xc_vdW_DF.f90
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- grid data structure merged with the fft data structure.
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2011-07-14 22:14:15 +00:00 |
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 |
xml_io_base.f90
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Second batch of changes and additions needed for hybrid functionals with
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2011-08-01 09:57:39 +00:00 |
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 |