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quantum-espresso/Modules
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degironc ac7906dc29 - makefile update after yesterday changes 
- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
 		2005-08-09 07:34:23 +00:00
..
Makefile - makefile update after yesterday changes 2005-08-09 07:34:23 +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 end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
bfgs_module.f90 Cleanup of unused variables. 2005-07-18 02:56:45 +00:00
cell_base.f90 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 2005-07-12 20:08:01 +00:00
check_stop.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
clocks.f90 misspells + version number 2005-03-04 14:19:26 +00:00
coarsegrained_vars.f90 Fixed some bugs in the code for the computation of free energy barriers. 2005-06-13 16:36:29 +00:00
constants.f90 - fpmd2upf made more user friendly 2005-05-27 13:49:19 +00:00
constraints_module.f90 Cleanup of unused variables. 2005-07-18 02:56:45 +00:00
control_flags.f90 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 2005-07-12 20:08:01 +00:00
descriptors.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
electrons_base.f90 - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 2005-07-27 16:09:03 +00:00
energies.f90 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 2005-07-12 20:08:01 +00:00
fft_base.f90 - clean-ups, comments and merging 2005-04-22 15:23:19 +00:00
fft_scalar.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
fft_types.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
functionals.f90 - makefile update after yesterday changes 2005-08-09 07:34:23 +00:00
griddim.f90 - output format changed to avoid *** 2005-06-22 08:21:22 +00:00
input_parameters.f90 Default value for max_second increased to 1d7, i.e. 115 days 2005-07-29 16:33:08 +00:00
io_base.f90 Several bugs in third-order derivatives fixed (courtesy of Nicolas 2005-06-07 14:09:45 +00:00
io_files.f90 a stupid comma was missing. 2005-05-18 20:44:10 +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 - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 2005-07-27 16:09:03 +00:00
kind.f90 Added copyright notice where missing (please check) 2005-03-21 14:12:51 +00:00
mp.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +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 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
mp_wave.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
parallel_include.f90 Added copyright notice where missing (please check) 2005-03-21 14:12:51 +00:00
parallel_types.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
parameters.f90 - Nose' chain from K.Kudin added to CVS 2005-03-15 14:35:47 +00:00
parser.f90 Various fixes for Mac by AK 2005-04-13 13:36:49 +00:00
path_base.f90 Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made 2005-07-16 15:15:33 +00:00
path_formats.f90 L => L1 2005-02-10 10:57:56 +00:00
path_io_routines.f90 Removed unnecessary supercell file. NEB does not use pbc. 2005-07-11 11:10:11 +00:00
path_opt_routines.f90 Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made 2005-07-16 15:15:33 +00:00
path_reparametrisation.f90 Removed unnecessary supercell file. NEB does not use pbc. 2005-07-11 11:10:11 +00:00
path_variables.f90 Added the possibility of using mass weighted coordinates. Other minor fixes. 2005-04-27 21:48:39 +00:00
printout_base.f90 - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 2005-07-27 16:09:03 +00:00
pseudo_types.f90 - pseudopotential base modules uspp_param and uspp now used 2005-05-18 21:01:05 +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 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
read_cards.f90 occupations='from_input' in the noncollinear case. 2005-07-08 16:29:15 +00:00
read_namelists.f90 Default value for max_second increased to 1d7, i.e. 115 days 2005-07-29 16:33:08 +00:00
readpseudo.f90 - output format changed to avoid *** 2005-06-22 08:21:22 +00:00
recvec.f90 - in CP/FPMD added the possibility to specify input with 2005-06-08 21:30:34 +00:00
shmem_include.f90 SAVE attribute added. 2003-10-21 13:37:54 +00:00
sic.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
smallbox.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +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 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
timestep.f90 - more CP/FPMD merging, clean-ups. 2005-03-30 18:08:01 +00:00
uspp.f90 variable "okvan" moved to module "uspp" + minor cleanup 2005-03-28 13:55:19 +00:00
version.f90 misspells + version number 2005-03-04 14:19:26 +00:00
wave_base.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
wavefunctions.f90 last end subroutine --> end subroutine name [Gerardo] 2005-05-18 14:02:51 +00:00
xml_io_base.f90 - some changes in restart file to add tags of NEWPUNCH 2005-07-10 19:58:06 +00:00