| .. |
|
Makefile
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +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
|
Interpolation of the "accepted" bfgs step disabled (not yet safe).
|
2004-08-18 10:36:47 +00:00 |
|
cell_base.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +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
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
constants.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +00:00 |
|
control_flags.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +00:00 |
|
cp_emass.f90
|
- added module cp_mass (for car-parrinello electronic mass)
|
2004-07-15 10:48:54 +00:00 |
|
cp_fpmd.f90
|
- ifort complains about using a data structure from a module
|
2004-08-27 10:34:12 +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
|
- ifort complains about using a data structure from a module
|
2004-08-27 10:34:12 +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 |
|
functionals.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
griddim.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +00:00 |
|
input_parameters.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +00:00 |
|
io_base.f90
|
new fix for variable tetra
|
2004-07-01 15:16:00 +00:00 |
|
io_files.f90
|
NEB code reorganization. All the routines involved in "path" optimization
|
2004-08-18 15:53:01 +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
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +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
|
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
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +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
|
Functions "capital" and "matches" taken out of module "parser"
|
2004-05-19 16:56:56 +00:00 |
|
path_base.f90
|
Again path code cleanup. C.S.
|
2004-08-31 07:30:24 +00:00 |
|
path_formats.f90
|
Added units in SMD errors. C.S.
|
2004-08-26 12:15:19 +00:00 |
|
path_io_routines.f90
|
Again path code cleanup. C.S.
|
2004-08-31 07:30:24 +00:00 |
|
path_opt_routines.f90
|
Minor bugs corrected. C.S.
|
2004-08-23 11:15:18 +00:00 |
|
path_variables.f90
|
Fixed a bug in the definition of the tangent in the fourier string method dynamics.
|
2004-08-25 12:57:27 +00:00 |
|
printout_base.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +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
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
read_namelists.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +00:00 |
|
readpseudo.f90
|
Functions "capital" and "matches" taken out of module "parser"
|
2004-05-19 16:56:56 +00:00 |
|
recvec.f90
|
- more mergings between CP and FPMD
|
2004-08-27 10:20:42 +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 |
eaf44eb73d