..
Makefile
Small change to the installation mechanism: the list of locations for
2009-07-22 17:18:42 +00:00
atom.f90
c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order
2008-06-16 12:08:18 +00:00
autopilot.f90
Small cleanup.
2009-03-17 10:30:32 +00:00
basic_algebra_routines.f90
gfortran hacks - not nice but not too invasive either
2007-11-20 17:44:41 +00:00
berry_phase.f90
Axel's patch: removal of unused variables, replacement of variable "index"
2006-11-27 15:06:51 +00:00
bfgs_module.f90
Added printout of convergence criteria in bfgs
2009-03-19 17:53:54 +00:00
cell_base.f90
Tabulators and unused variables removed
2009-07-09 16:07:21 +00:00
check_stop.f90
Small changes and comment lines to run CP with nimage>1. Grep for
2008-07-29 02:05:18 +00:00
clocks.f90
Minor problem in debug code: debug output was only printed on io-node, which
2009-06-04 07:48:20 +00:00
constants.f90
Physical constants updated to the latest NIST data, consistent values
2008-04-02 09:58:59 +00:00
constraints_module.f90
Unitialized variable (was used in MD to calculate T)
2009-07-09 14:23:56 +00:00
control_flags.f90
Yet another input option: remove symmetries with fractional translations
2009-06-19 13:40:43 +00:00
descriptors.f90
- cleanup
2008-11-02 16:05:58 +00:00
dspev_drv.f90
- cleanup of scalapack and other linear algebra subroutines
2008-12-08 12:55:54 +00:00
electrons_base.f90
8 => dp
2007-12-27 10:47:22 +00:00
energies.f90
- Few additions to implement the possibility to add external forces to ions
2008-07-22 16:48:11 +00:00
error_handler.f90
Other routines with unused variables, and removed old unused routines.
2009-02-25 16:51:30 +00:00
fft_base.f90
- Some update in task groups stuff
2009-05-29 15:48:39 +00:00
fft_parallel.f90
- Some update in task groups stuff
2009-05-29 15:48:39 +00:00
fft_scalar.f90
- more on FFT driver for NEC SX machines.
2009-07-29 16:01:35 +00:00
fft_types.f90
- Some update in task groups stuff
2009-05-29 15:48:39 +00:00
functionals.f90
- better omp parallelization for paw_onecenter
2009-07-29 12:30:53 +00:00
griddim.f90
Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided
2007-07-18 10:23:06 +00:00
input_parameters.f90
Introduced a new input variable: one_atom_occupations. If .true. the
2009-07-30 15:47:47 +00:00
io_files.f90
Added DFT-D, i.e. plus semiempirical dispersions (courtesy of Daniel Forrer)
2009-06-14 19:05:55 +00:00
io_global.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
ions_base.f90
Only one random number generator is used everywhere ("randy", which
2008-11-05 20:25:20 +00:00
ions_nose.f90
Cleanup of fixed parameters - only a few remains in parameters.f90.
2009-02-19 09:49:49 +00:00
kind.f90
Dependency of "kind" module upon "io_global" removed (the routine
2007-07-09 17:06:39 +00:00
make.depend
- XC driver exc_t and vxc_t moved to functionals.f90
2009-07-22 14:34:30 +00:00
metadyn_base.f90
Only one random number generator is used everywhere ("randy", which
2008-11-05 20:25:20 +00:00
metadyn_io.f90
Few improvments of image parallelization algorithm for NEB and SMD (both potential
2006-12-11 14:51:54 +00:00
metadyn_vars.f90
Few improvments of image parallelization algorithm for NEB and SMD (both potential
2006-12-11 14:51:54 +00:00
metagga.f90
Recent additions to XC functionals had broken metaGGA
2009-06-12 07:26:40 +00:00
mm_dispersion.f90
Missing pieces for DFT-D: tests, documentation (but not the gui)
2009-06-15 14:24:17 +00:00
mp.f90
- new "mp" subroutines required by CP with wannier functions
2009-01-12 17:20:15 +00:00
mp_base.f90
Small cleanup. Just to test the mailing system.
2009-03-25 17:20:10 +00:00
mp_global.f90
- Some update in task groups stuff
2009-05-29 15:48:39 +00:00
mp_wave.f90
Small cleanup. Just to test the mailing system.
2009-03-25 17:20:10 +00:00
parallel_include.f90
- fix for serial compilation (MPI_COMM_WORLD not known)
2006-02-03 09:28:55 +00:00
parallel_types.f90
Unused routines removed
2009-02-12 08:22:16 +00:00
parameters.f90
Cleanup of fixed parameters - only a few remains in parameters.f90.
2009-02-19 09:49:49 +00:00
parser.f90
Adding a simple mathematical expression parser written in C and the necessary
2008-07-03 14:30:52 +00:00
path_base.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
path_formats.f90
NEB clean-up; fixed some bugs in the CP implementation. C.S.
2005-09-11 00:50:13 +00:00
path_io_routines.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
path_opt_routines.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
path_reparametrisation.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
path_variables.f90
more smd removal
2007-11-02 14:38:04 +00:00
paw_variables.f90
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
printout_base.f90
Small changes and comment lines to run CP with nimage>1. Grep for
2008-07-29 02:05:18 +00:00
pseudo_types.f90
Bug fix: missing deallocation.
2009-04-27 08:54:51 +00:00
ptoolkit.f90
Unused routines removed
2009-02-12 08:22:16 +00:00
radial_grids.f90
Obscure bug leading to NaNs in PAW calculations fixed (or in any event,
2009-07-13 13:59:47 +00:00
random_numbers.f90
Only one random number generator is used everywhere ("randy", which
2008-11-05 20:25:20 +00:00
read_cards.f90
A few modifications trying to make input parsing more user-friendly:
2009-06-04 08:17:58 +00:00
read_namelists.f90
Introduced a new input variable: one_atom_occupations. If .true. the
2009-07-30 15:47:47 +00:00
read_ncpp.f90
There can be conflicts between the erf and erfc in QE and those provided
2009-07-08 10:29:32 +00:00
read_upf_v1.f90
Other routines with unused variables, and removed old unused routines.
2009-02-25 16:51:30 +00:00
read_upf_v2.f90
Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of
2009-05-05 07:11:40 +00:00
read_uspp.f90
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
recvec.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
shmem_include.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
sic.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
smallbox.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
splinelib.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
stick_base.f90
Tabulators replaced by white spaces (they confuse some compilers).
2009-02-17 14:51:24 +00:00
task_groups.f90
- Some update in task groups stuff
2009-05-29 15:48:39 +00:00
timestep.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
upf.f90
Minor corrections
2009-04-02 18:48:59 +00:00
upf_to_internal.f90
Other routines with unused variables, and removed old unused routines.
2009-02-25 16:51:30 +00:00
uspp.f90
Only one random number generator is used everywhere ("randy", which
2008-11-05 20:25:20 +00:00
version.f90
Version number moved to 4.1
2009-07-13 14:26:58 +00:00
vxcgc.f90
New PAW version, now completely working on radial grid. Code on FFT grid can still be compiled using __GRID_PAW flag (but may not work a
2007-10-22 14:54:29 +00:00
wannier.f90
Miscellaneous changes (from Arash) for compatibility with W90:
2008-05-09 19:17:41 +00:00
wannier_new.f90
Tabulators replaced by white spaces (they confuse some compilers).
2009-02-17 14:51:24 +00:00
wave_base.f90
Only one random number generator is used everywhere ("randy", which
2008-11-05 20:25:20 +00:00
wavefunctions.f90
Wavefunctions in pwscf are stored also for the noncollinear case
2006-11-27 12:47:25 +00:00
wrappers.f90
Added a few lines of comment
2009-04-05 08:36:04 +00:00
write_upf_v2.f90
Bug fix: In the new UPF-PP format some components of qrad were not
2009-03-16 14:23:24 +00:00
xml_input.f90
- changes for CP ensemble-dft parallelization of electronic
2007-04-26 09:22:27 +00:00
xml_io_base.f90
Tabulators and unused variables removed
2009-07-09 16:07:21 +00:00
zhpev_drv.f90
Unused routines removed
2009-02-12 08:22:16 +00:00
8d78ac3c1a