..
Makefile
Various T3E compilation problems
2004-06-25 10:12:10 +00:00
atom.f90
Introduced variables for spin-orbit support. Changes on these
2004-04-30 08:51:31 +00:00
basic_algebra_routines.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
berry_phase.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
bfgs_module.f90
BFGS: when convergence is achieved a file "old_prefix".hess_out, containing the approximate inverse
2004-06-23 11:57:16 +00:00
cell_base.f90
First steps in USPP merge between CP and PW:
2004-04-13 21:49:51 +00:00
check_stop.f90
The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable
2004-04-14 13:48:54 +00:00
clocks.f90
The array of communicators was non necessary (thanks to SdG): removed everywhere.
2004-03-24 16:30:44 +00:00
constants.f90
NEB: 1) a backup copy of the restart file is written at each iteration on the scratch
2004-05-03 08:48:48 +00:00
control_flags.f90
- some elimination of duplicated code
2004-07-06 15:21:25 +00:00
descriptors.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
electrons_base.f90
more merging, "only" keyword added to many "use"
2003-07-06 21:47:17 +00:00
energies.f90
fix for compilation of CP
2004-06-29 10:13:59 +00:00
fft_base.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
fft_scalar.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
fft_types.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
formats.f90
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
2004-05-17 11:41:42 +00:00
functionals.f90
Merged noncolinear and colinear symmetries (routines sgama, irrek).
2004-05-21 16:19:20 +00:00
griddim.f90
More common modules for grid dimensioning,
2003-06-24 21:38:49 +00:00
input_parameters.f90
small bugfix [Gerardo]
2004-07-06 16:42:14 +00:00
io_base.f90
new fix for variable tetra
2004-07-01 15:16:00 +00:00
io_files.f90
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
2004-05-17 11:41:42 +00:00
io_global.f90
iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout)
2003-11-03 18:13:21 +00:00
io_routines.f90
Cleanup.
2004-07-05 06:54:10 +00:00
ions_base.f90
Modules becmod, rbecmod (one variable each) merged into a single module
2004-06-12 20:37:01 +00:00
kind.f90
Extensive module cleanup: DP moved from wrong place (parameters) to the
2004-01-23 15:08:03 +00:00
minimization_routines.f90
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
2004-05-17 11:41:42 +00:00
mp.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
mp_buffers.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
mp_global.f90
The array of communicators was non necessary (thanks to SdG): removed everywhere.
2004-03-24 16:30:44 +00:00
mp_wave.f90
Unit stdout (set in io_global.f90) is used to write on standard output
2003-11-04 10:26:03 +00:00
neb_base.f90
Cleanup.
2004-07-05 06:54:10 +00:00
neb_variables.f90
Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
2004-05-17 11:41:42 +00:00
parallel_include.f90
O-sesame
2003-01-19 21:58:50 +00:00
parallel_types.f90
More merging: modules energies and control_flags of FPMD and CPV
2003-06-09 21:27:20 +00:00
parameters.f90
unnecessary change in parameters removed
2004-05-31 16:22:25 +00:00
parser.f90
Functions "capital" and "matches" taken out of module "parser"
2004-05-19 16:56:56 +00:00
pseudo_types.f90
Reading of a spin-orbit (UPF?) pseudopotential written by the atomic code.
2004-04-30 13:16:03 +00:00
pseudodata.f90
Extensive module cleanup: DP moved from wrong place (parameters) to the
2004-01-23 15:08:03 +00:00
ptoolkit.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
read_cards.f90
indeces => indices
2004-07-05 21:09:07 +00:00
read_namelists.f90
- New kind of calculation cp-wf added
2004-07-07 15:23:47 +00:00
readpseudo.f90
Functions "capital" and "matches" taken out of module "parser"
2004-05-19 16:56:56 +00:00
recvec.f90
Derivatives of ylm merged, variable cell works again (maybe).
2004-04-21 10:33:55 +00:00
shmem_include.f90
SAVE attribute added.
2003-10-21 13:37:54 +00:00
smallbox.f90
Cleanup in CPV: no more SSUM and CSUM
2004-03-07 16:37:10 +00:00
splinelib.f90
Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file.
2004-02-06 11:59:40 +00:00
stick_base.f90
The array of communicators was non necessary (thanks to SdG): removed everywhere.
2004-03-24 16:30:44 +00:00
supercell.f90
- neb basic routines moved to Modules, to be shared among codes
2004-03-08 08:43:25 +00:00
uspp.f90
No need to have a spin index in dvan
2004-06-22 08:03:59 +00:00
version.f90
Misc. cleanup; a few redundant routines moved to flib;
2004-07-02 16:24:48 +00:00
wave_base.f90
Machine-dependent definitions are now contained in two different files (both in /include):
2004-06-25 17:25:37 +00:00
wavefunctions.f90
deallocation statements added to CPV
2004-02-16 09:53:00 +00:00
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