..
Makefile
- more CP/FPMD merging
2004-11-26 10:12:26 +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
Fixed a bug in the convergence check (highlighted by Nicola Bonini).
2004-11-24 13:45:01 +00:00
cell_base.f90
- common xc and gga functionals subroutines for all code PW/CP/FPMD
2004-12-31 11:14:32 +00:00
check_stop.f90
ionode substituted by meta_ionode (this because in neb and smd all images have an ionode,
2004-09-13 13:39:54 +00:00
clocks.f90
Cleanup. C.S.
2004-11-16 14:44:52 +00:00
constants.f90
Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented.
2004-11-26 16:49:02 +00:00
control_flags.f90
- added ensemble dft
2004-12-21 15:48:19 +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
- added ensemble dft
2004-12-21 15:48:19 +00:00
energies.f90
- added ensemble dft
2004-12-21 15:48:19 +00:00
fft_base.f90
- work on FPMD for the merging with CP ( grid dimension )
2004-10-14 08:38:05 +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
- more merging CP/FPMD
2004-11-01 16:43:29 +00:00
functionals.f90
path_formats.f90 => path_formats.o
2004-11-10 09:51:14 +00:00
griddim.f90
- more merging CP/FPMD
2004-11-01 16:43:29 +00:00
input_parameters.f90
- added ensemble dft
2004-12-21 15:48:19 +00:00
io_base.f90
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
2004-12-10 15:20:46 +00:00
io_files.f90
- FPMD/CP more merging
2004-11-15 12:13:22 +00:00
io_global.f90
Fixed several bugs in the routines for "path-optimization":
2004-08-23 06:51:19 +00:00
ions_base.f90
- XML like restart for CP/FPMD (almost completed)
2004-11-18 23:26:26 +00:00
iotk_base.f90
fix for g95 problem [Gerardo]
2004-12-13 16:21:56 +00:00
iotk_external.f90
some compilers (including my old ifc 7.0) don't like lines exceeding
2004-12-10 08:58:55 +00:00
iotk_module.f90
- imported iotk version 3.1
2004-11-24 14:48:34 +00:00
kind.f90
Extensive module cleanup: DP moved from wrong place (parameters) to the
2004-01-23 15:08:03 +00:00
mp.f90
Sun compilation
2004-09-28 10:04:25 +00:00
mp_buffers.f90
Removed mp_excng (no longer in the module) from the list of public methods. C.S.
2004-10-18 17:10:50 +00:00
mp_global.f90
Small cleanup. C.S.
2004-11-03 14:21:36 +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
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
Mixing scheme modified in order to conserve the total charge.
2004-12-21 15:28:01 +00:00
path_base.f90
Implemented a new and cleaner way of rescaling the elastic constants. Some bugs
2004-12-21 15:29:09 +00:00
path_formats.f90
Yet Another Minor Format Problem
2004-11-23 10:19:45 +00:00
path_io_routines.f90
Implemented a new and cleaner way of rescaling the elastic constants. Some bugs
2004-12-21 15:29:09 +00:00
path_opt_routines.f90
forgotten in the previous commit C.S.
2004-12-21 15:46:58 +00:00
path_variables.f90
forgotten in the previous commit C.S.
2004-12-21 15:46:58 +00:00
printout_base.f90
- FPMD/CP more merging
2004-11-15 12:13:22 +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
Patches from Axel Kohlmayer:
2004-10-26 09:32:48 +00:00
read_cards.f90
Patches from Axel Kohlmayer:
2004-10-26 09:32:48 +00:00
read_namelists.f90
- added ensemble dft
2004-12-21 15:48:19 +00:00
readpseudo.f90
Functions "capital" and "matches" taken out of module "parser"
2004-05-19 16:56:56 +00:00
recvec.f90
- more merging CP/FPMD
2004-11-01 16:43:29 +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
- more merging CP/FPMD
2004-11-01 16:43:29 +00:00
supercell.f90
- neb basic routines moved to Modules, to be shared among codes
2004-03-08 08:43:25 +00:00
timestep.f90
- more merging CP/FPMD
2004-11-01 16:43:29 +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
- more merging CP/FPMD
2004-11-01 16:43:29 +00:00
wavefunctions.f90
deallocation statements added to CPV
2004-02-16 09:53:00 +00:00
e32ce9b074