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quantum-espresso/Modules
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cavazzon bd437a16d3 - Nose' chain from K.Kudin added to CVS 
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
  workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
 		2005-03-15 14:35:47 +00:00
..
Makefile - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +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 The code which implements the zero temperature string dynamics in pwscf has been rewritten. 2005-02-01 10:36:23 +00:00
berry_phase.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
bfgs_module.f90 The code which implements the zero temperature string dynamics in pwscf has been rewritten. 2005-02-01 10:36:23 +00:00
cell_base.f90 - fix of an odd sintax construct pointed out by alpha compiler 2005-03-14 17:03:35 +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 misspells + version number 2005-03-04 14:19:26 +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 Cleanup. C.S. 2005-03-15 09:55:31 +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 - fix of an odd sintax construct pointed out by alpha compiler 2005-03-14 17:03:35 +00:00
energies.f90 - added ensemble dft 2004-12-21 15:48:19 +00:00
fft_base.f90 - lighter and more robust iotk modules 2005-01-28 16:24:33 +00:00
fft_scalar.f90 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +00:00
fft_types.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
functionals.f90 path_formats.f90 => path_formats.o 2004-11-10 09:51:14 +00:00
griddim.f90 - more cpv/fpmd merging 2005-03-02 10:03:55 +00:00
input_parameters.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +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 The file containig broyden's history moved in the scratch dir. The file is 2005-03-02 12:46:52 +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 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +00:00
iotk_base.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_external.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_interface.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_module.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_multitype.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
iotk_multitype_character.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_multitype_complex.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_multitype_integer1.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +00:00
iotk_multitype_integer2.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +00:00
iotk_multitype_logical.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +00:00
iotk_multitype_real.f90 - library update, with workaround for alpha compiler 2005-03-15 11:10:20 +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 - more cpv/fpmd merging 2005-03-02 10:03:55 +00:00
mp_buffers.f90 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +00:00
mp_global.f90 Small cleanup. C.S. 2004-11-03 14:21:36 +00:00
mp_wave.f90 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +00:00
parallel_include.f90 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +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 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +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 Fixed a bug in the freezing procedure (spotted by G.Fratesi). C.S. 2005-03-10 14:22:37 +00:00
path_formats.f90 L => L1 2005-02-10 10:57:56 +00:00
path_io_routines.f90 Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility 2005-03-09 13:50:01 +00:00
path_opt_routines.f90 Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility 2005-03-09 13:50:01 +00:00
path_variables.f90 NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has 2005-02-25 14:51:41 +00:00
printout_base.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
pseudo_types.f90 The core radii are written in the pseudopotential file and used by the 2005-02-12 17:08:42 +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 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 2005-01-07 12:57:41 +00:00
read_cards.f90 - more CP90/FPMD merging 2005-01-26 10:15:04 +00:00
read_namelists.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +00:00
readpseudo.f90 The core radii are written in the pseudopotential file and used by the 2005-02-12 17:08:42 +00:00
recvec.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
shmem_include.f90 SAVE attribute added. 2003-10-21 13:37:54 +00:00
sic.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +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 CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +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 misspells + version number 2005-03-04 14:19:26 +00:00
wave_base.f90 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 2005-01-15 10:53:46 +00:00
wavefunctions.f90 deallocation statements added to CPV 2004-02-16 09:53:00 +00:00