scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/Modules
History
dalcorso 88217eebbe Introduced a new variable nosym_evc. If .true. the code does not use 
symmetry. The k-points are forced to have the symmetry of the Bravais
lattice and if available the time reversal symmetry is used to reduce
the k points, but no other quantity is symmetrized.

Variable noinv passed to the phonon code. If noinv is .true. the q => -q
symmetry is not used in the phonon code and time reversal symmetry is
not used anywhere.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5194 c92efa57-630b-4861-b058-cf58834340f0
 		2008-09-16 13:53:01 +00:00
..
Makefile This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
atom.f90 c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order 2008-06-16 12:08:18 +00:00
autopilot.f90 SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added. 2007-09-18 10:05:46 +00:00
basic_algebra_routines.f90 gfortran hacks - not nice but not too invasive either 2007-11-20 17:44:41 +00:00
berry_phase.f90 Axel's patch: removal of unused variables, replacement of variable "index" 2006-11-27 15:06:51 +00:00
bfgs_module.f90 Intent of variable changed from INOUT to OUT 2008-08-28 12:06:34 +00:00
cell_base.f90 Minor cleanup 2008-08-09 13:06:06 +00:00
check_stop.f90 Small changes and comment lines to run CP with nimage>1. Grep for 2008-07-29 02:05:18 +00:00
clocks.f90 - added variable trace_depth to keep track of the nesting depth 2008-03-22 18:29:52 +00:00
constants.f90 Physical constants updated to the latest NIST data, consistent values 2008-04-02 09:58:59 +00:00
constraints_module.f90 Fix CG default (=100), and export more stuff from the constraints module. 2008-07-29 01:46:21 +00:00
control_flags.f90 Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
descriptors.f90 - more checks on dimensions. 2007-08-20 21:59:10 +00:00
dspev_drv.f90 - clean up and increased robustness against the possibility that 2008-08-26 15:21:07 +00:00
electrons_base.f90 8 => dp 2007-12-27 10:47:22 +00:00
energies.f90 - Few additions to implement the possibility to add external forces to ions 2008-07-22 16:48:11 +00:00
error_handler.f90 Oops, forgot to add the new error module 2008-01-03 10:09:09 +00:00
exc_t.f90 A lot of little improvements and little new features have been added to PAW 2007-11-19 16:20:26 +00:00
fft_base.f90 - cleanup and elimination of some arrays 2008-09-07 09:57:20 +00:00
fft_parallel.f90 - further cleanup to save some memory 2008-01-02 18:00:00 +00:00
fft_scalar.f90 - new interface for ACML(AMD Core Math Library) fft driver 2008-08-29 13:25:46 +00:00
fft_types.f90 - cleanup 2007-12-29 10:09:28 +00:00
functionals.f90 A new LDA-like XC functional with finite size corrections (contributed by 2008-06-27 08:52:38 +00:00
griddim.f90 Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided 2007-07-18 10:23:06 +00:00
input_parameters.f90 Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
io_files.f90 Changes by Andrea Ferretti to make the qexml format more rational: 2008-04-04 14:34:52 +00:00
io_global.f90 - Cray XD1 workaround for large communication 2006-05-03 14:19:57 +00:00
ions_base.f90 - Forgotten commit for the external forces stuff 2008-07-23 08:09:44 +00:00
ions_nose.f90 Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 2008-04-09 23:39:53 +00:00
kind.f90 Dependency of "kind" module upon "io_global" removed (the routine 2007-07-09 17:06:39 +00:00
make.depend Some minor phonon cleanup 2008-09-01 16:37:50 +00:00
metadyn_base.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
metadyn_io.f90 Few improvments of image parallelization algorithm for NEB and SMD (both potential 2006-12-11 14:51:54 +00:00
metadyn_vars.f90 Few improvments of image parallelization algorithm for NEB and SMD (both potential 2006-12-11 14:51:54 +00:00
metagga.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
mp.f90 - new interfaces required to replace reduce with mp_sum 2008-04-19 10:12:09 +00:00
mp_base.f90 - clean up and increased robustness against the possibility that 2008-08-26 15:21:07 +00:00
mp_global.f90 - changes needed for command line definition of ortho processors 2008-04-06 19:19:18 +00:00
mp_wave.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
parallel_include.f90 - fix for serial compilation (MPI_COMM_WORLD not known) 2006-02-03 09:28:55 +00:00
parallel_types.f90 - syntax error, "empty" CONTAINS in a module 2007-01-05 16:12:12 +00:00
parameters.f90 Minor cleanup; max number of species brought back to 10 2007-11-19 14:51:15 +00:00
parser.f90 Adding a simple mathematical expression parser written in C and the necessary 2008-07-03 14:30:52 +00:00
path_base.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
path_formats.f90 NEB clean-up; fixed some bugs in the CP implementation. C.S. 2005-09-11 00:50:13 +00:00
path_io_routines.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
path_opt_routines.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
path_reparametrisation.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
path_variables.f90 more smd removal 2007-11-02 14:38:04 +00:00
paw_variables.f90 Last minute fix: precision of radial integrals kicked up a notch, 2008-05-13 12:20:15 +00:00
printout_base.f90 Small changes and comment lines to run CP with nimage>1. Grep for 2008-07-29 02:05:18 +00:00
pseudo_types.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
ptoolkit.f90 - clean up and increased robustness against the possibility that 2008-08-26 15:21:07 +00:00
radial_grids.f90 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +00:00
random_numbers.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
read_cards.f90 - Few additions to implement the possibility to add external forces to ions 2008-07-22 16:48:11 +00:00
read_namelists.f90 Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
read_ncpp.f90 This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
read_upf_v1.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
read_upf_v2.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
read_uspp.f90 This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
recvec.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
shmem_include.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
smallbox.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
splinelib.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
stick_base.f90 - fix for INTEGER*4 overflow in subroutine that sort sticks. 2007-09-04 12:58:11 +00:00
task_groups.f90 - further cleanup to save some memory 2008-01-02 18:00:00 +00:00
timestep.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
upf.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
upf_to_internal.f90 This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
uspp.f90 HWF energy + PAW should work again, better initial becsum. 2008-02-07 13:48:46 +00:00
version.f90 Minor things 2008-09-05 14:55:14 +00:00
vxc_t.f90 A lot of little improvements and little new features have been added to PAW 2007-11-19 16:20:26 +00:00
vxcgc.f90 New PAW version, now completely working on radial grid. Code on FFT grid can still be compiled using __GRID_PAW flag (but may not work a 2007-10-22 14:54:29 +00:00
wannier.f90 Miscellaneous changes (from Arash) for compatibility with W90: 2008-05-09 19:17:41 +00:00
wave_base.f90 All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 2007-06-11 17:13:15 +00:00
wavefunctions.f90 Wavefunctions in pwscf are stored also for the noncollinear case 2006-11-27 12:47:25 +00:00
write_upf_v2.f90 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +00:00
xml_input.f90 - changes for CP ensemble-dft parallelization of electronic 2007-04-26 09:22:27 +00:00
xml_io_base.f90 Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
zhpev_drv.f90 - clean up and increased robustness against the possibility that 2008-08-26 15:21:07 +00:00