..
Makefile
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
atom.f90
A lot of little improvements and little new features have been added to PAW
2007-11-19 16:20:26 +00:00
autopilot.f90
SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added.
2007-09-18 10:05:46 +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
function scnorm does not need to be defined real in the calling routine
2007-12-20 10:17:52 +00:00
cell_base.f90
bfgs minimization has been added to the vc-relax calculation.
2007-12-19 14:41:24 +00:00
check_stop.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
clocks.f90
- added variable trace_depth to keep track of the nesting depth
2008-03-22 18:29:52 +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
If # of constrains = 0 this caused a fetch from unallocated zero-size pointer,
2008-03-27 13:55:15 +00:00
control_flags.f90
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +00:00
descriptors.f90
- more checks on dimensions.
2007-08-20 21:59:10 +00:00
dspev_drv.f90
Fix for BlueGene/P, this time for good: different processors may yield
2008-04-15 11:30:06 +00:00
electrons_base.f90
8 => dp
2007-12-27 10:47:22 +00:00
energies.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
error_handler.f90
Oops, forgot to add the new error module
2008-01-03 10:09:09 +00:00
exc_t.f90
A lot of little improvements and little new features have been added to PAW
2007-11-19 16:20:26 +00:00
fft_base.f90
- scatter/gather like subroutines that act on fft grids,
2008-01-08 09:19:31 +00:00
fft_parallel.f90
- further cleanup to save some memory
2008-01-02 18:00:00 +00:00
fft_scalar.f90
Support for Solaris PC with Sun compiler added
2008-01-16 15:23:43 +00:00
fft_types.f90
- cleanup
2007-12-29 10:09:28 +00:00
functionals.f90
Added the functional of Vosko, Wilk and Nusair in the spin polarized case.
2007-09-27 13:32:31 +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
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
io_files.f90
Changes by Andrea Ferretti to make the qexml format more rational:
2008-04-04 14:34:52 +00:00
io_global.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
ions_base.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
ions_nose.f90
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
kind.f90
Dependency of "kind" module upon "io_global" removed (the routine
2007-07-09 17:06:39 +00:00
make.depend
Some more bugfixes and updates in UPF file formats, now it should be almost
2008-04-09 14:51:58 +00:00
metadyn_base.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +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
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
mp.f90
Bug fix: the routine mp_get_i1 was actually sending and receiving messages
2008-03-28 13:24:11 +00:00
mp_base.f90
Misc small changes for Alpha compilation warning, by G. Cantele
2008-03-06 20:02:06 +00:00
mp_global.f90
- changes needed for command line definition of ortho processors
2008-04-06 19:19:18 +00:00
mp_wave.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +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
- syntax error, "empty" CONTAINS in a module
2007-01-05 16:12:12 +00:00
parameters.f90
Minor cleanup; max number of species brought back to 10
2007-11-19 14:51:15 +00:00
parser.f90
Changes by Andrea Ferretti to make the qexml format more rational:
2008-04-04 14:34:52 +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
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
printout_base.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
pseudo_types.f90
On popular request: added the possibility to save all-electron and pseudo
2008-04-16 10:12:11 +00:00
ptoolkit.f90
- wrong mpi_request_free calls removed
2008-01-03 19:32:42 +00:00
radial_grids.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
random_numbers.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
read_cards.f90
- added a check in read_card so that if a specie is given and
2008-04-16 13:51:38 +00:00
read_namelists.f90
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
read_ncpp.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
read_upf_v1.f90
Bugfixes, Oxygen PAW pseudopotential replaced with more usable ones.
2008-04-11 12:32:27 +00:00
read_upf_v2.f90
bugfix, thanks to GS
2008-04-16 13:33:43 +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
- fix for INTEGER*4 overflow in subroutine that sort sticks.
2007-09-04 12:58:11 +00:00
task_groups.f90
- further cleanup to save some memory
2008-01-02 18:00:00 +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
On popular request: added the possibility to save all-electron and pseudo
2008-04-16 10:12:11 +00:00
upf_to_internal.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
uspp.f90
HWF energy + PAW should work again, better initial becsum.
2008-02-07 13:48:46 +00:00
version.f90
Version number updated + some cleanup
2007-10-26 16:47:09 +00:00
vxc_t.f90
A lot of little improvements and little new features have been added to PAW
2007-11-19 16:20:26 +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
Removed DOS end-of-line characters control-M :
2006-11-22 08:37:29 +00:00
wave_base.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
wavefunctions.f90
Wavefunctions in pwscf are stored also for the noncollinear case
2006-11-27 12:47:25 +00:00
write_upf_v2.f90
On popular request: added the possibility to save all-electron and pseudo
2008-04-16 10:12:11 +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
Minor changes tothe qexml file format, by AF: in particular, added the
2008-04-18 12:29:55 +00:00
zhpev_drv.f90
Old parallel subspace diagonalization (with matrix not distributed) removed
2007-11-21 20:45:16 +00:00