..
CMakeLists.txt
Added CMAKE support
2022-03-31 13:41:58 -05:00
Makefile
Added __ENVIRON hooks
2022-03-06 09:53:48 -06:00
additional_kpoints.f90
Courtesy of Prasenjit Ghosh: bugfix of the "additional k-points" mechanism to add zero-weight k-points for SCF calculation of band structure.
2022-02-15 14:10:45 +01:00
atom_weight.f90
Ford-modules part 1
2021-03-17 13:17:19 +01:00
autopilot.f90
Ford-modules part 15
2021-03-17 13:17:20 +01:00
basic_algebra_routines.f90
Gfortran v.4 hacks removed - it does not compile QE any longer anyway
2021-10-29 21:20:27 +02:00
becmod.f90
Ford-modules part 25
2021-03-17 13:17:20 +01:00
becmod_gpu.f90
Update Modules/becmod_gpu.f90
2021-11-15 11:03:32 +00:00
becmod_subs_gpu.f90
more cleanup
2021-11-15 11:16:57 +00:00
bfgs_module.f90
Spaces
2021-12-31 10:19:55 +01:00
bspline.f90
Ford-modules part 16
2021-03-17 13:17:20 +01:00
bz_form.f90
Ford-modules part 17
2021-03-17 13:17:20 +01:00
capital.f90
Ford-modules part 5
2021-03-17 13:17:19 +01:00
cell_base.f90
add ability to fix cell parameters during vcrelax or damp-w, and fix problems with parameters not kept fixed before with previous options
2021-12-21 16:24:25 +01:00
check_stop.f90
Ford-modules part 15
2021-03-17 13:17:20 +01:00
command_line_options.f90
Misspells, GPU case
2022-01-14 22:47:30 +01:00
compute_dipole.f90
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
2019-12-29 20:39:59 +01:00
constants.f90
Ford-modules part 17
2021-03-17 13:17:20 +01:00
constraints_module.f90
Ford-modules part 17
2021-03-17 13:17:20 +01:00
control_flags.f90
fixing selection of rmm diagonalization mode
2021-08-12 20:08:35 +02:00
coulomb_vcut.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
cryst_to_car.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
cuda_subroutines.f90
Moved becp to standard duplicated modules. Initial porting of becmod subroutines, but still a WIP! Other minor changes.
2018-05-24 09:30:17 +02:00
customize_signals.c
clib/ is no more
2021-08-29 18:08:27 +00:00
date_and_tim.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
deviatoric.f90
Ford-modules part 7
2021-03-17 13:17:19 +01:00
dist.f90
In some cases, the nearest neighbour to an atom could be a peridic copy of itself. I.e. (but not only) when there is only one atom per unit cell. The old algorithm, would never show the distance of an atom to its periodic copies.
2022-01-17 12:23:10 +01:00
electrons_base.f90
tot_magnetization and lgamma_gamma tricks
2021-11-30 19:39:28 +00:00
environ_api_stub.f90
Adjusted macros to support CMAKE
2022-03-31 10:32:20 -05:00
environ_base_module.f90
Adjusted macros to support CMAKE
2022-03-31 10:32:20 -05:00
environment.f90
print_cuda_info moved in envinronment module
2021-12-09 10:28:28 +01:00
expint.f90
Ford-modules part 7
2021-03-17 13:17:19 +01:00
fd_gradient.f90
Ford-modules part 19
2021-03-17 13:17:20 +01:00
fft_base.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
fft_rho.f90
complying to triplet notation in openacc statements
2021-12-08 22:45:56 +01:00
fox_init_module.f90
fox replacement
2022-01-05 14:33:44 +00:00
fsockets.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
funct.f90
Updates of files with analytical hole range-separated hybrid addition: vdW-DF-ahcx, vdW-DF2-ah, PBE(sol)-ah
2021-12-04 21:04:44 +01:00
generate_function.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
generate_k_along_lines.f90
Ford-modules part 16
2021-03-17 13:17:20 +01:00
gradutils.f90
Vxc_acc - openACC compilation warnings fixed
2021-11-15 13:22:35 +01:00
gvecw.f90
Ford-modules part 19
2021-03-17 13:17:20 +01:00
has_xml.f90
Ford-modules part 19
2021-03-17 13:17:20 +01:00
hdf5_qe.f90
Ford-modules part 19
2021-03-17 13:17:20 +01:00
inpfile.f90
Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
2020-08-09 20:30:49 +00:00
input_parameters.f90
New input hubbard
2022-02-17 21:28:26 +00:00
int_to_char.f90
Ford-modules part 19
2021-03-17 13:17:20 +01:00
invmat.f90
Ford-modules part 7
2021-03-17 13:17:19 +01:00
io_base.f90
Small fixes for compilation on cray
2022-03-08 20:50:29 +01:00
io_files.f90
New input hubbard
2022-02-17 21:28:26 +00:00
io_global.f90
Ford-modules part 18
2021-03-17 13:17:20 +01:00
ions_base.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
kind.f90
Ford-modules part 20
2021-03-17 13:17:20 +01:00
latgen.f90
Aligned gpu-develop branch with develop from QEF/q-e.
2021-01-19 22:16:25 +00:00
linpack.f90
Ford-modules part 27
2021-03-17 13:17:20 +01:00
lmdif.f90
Small fixes for "pedantic" compilation
2021-07-05 22:22:53 +02:00
matches.f90
Ford-modules part 6
2021-03-17 13:17:19 +01:00
mbdlib.f90
Small configure updates
2022-03-03 08:58:31 +01:00
mdiis.f90
Ford-modules part 15
2021-03-17 13:17:20 +01:00
mm_dispersion.f90
Move DFT-D* printout to summary
2022-01-08 17:12:25 +01:00
more_functionals.f90
Aligned gpu-develop branch with develop from QEF/q-e.
2021-01-19 22:16:25 +00:00
mp_bands.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
mp_exx.f90
Ford-modules part 6
2021-03-17 13:17:19 +01:00
mp_global.f90
More tweaking, a hidden and relevant comment moved to a less invisible place.
2022-01-14 17:19:16 +01:00
mp_images.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
mp_pools.f90
Ford-modules part 8
2021-03-17 13:17:20 +01:00
mp_wave.f90
Ford-modules part 20
2021-03-17 13:17:20 +01:00
mp_world.f90
Ford-modules part 15
2021-03-17 13:17:20 +01:00
noncol.f90
Not sure why the pipeline has failed
2021-12-20 16:24:59 +01:00
open_close_input_file.f90
[skip-CI] Misspells
2021-11-29 15:11:04 +01:00
parameters.f90
Ford-modules part 21
2021-03-17 13:17:20 +01:00
parser.f90
Small fixes for "pedantic" compilation
2021-07-05 22:22:53 +02:00
plot_io.f90
Ford-modules part 22
2021-03-17 13:17:20 +01:00
plugin_arguments.f90
Added FIRE minimization algorithm and plugin flags for ARTn plugin
2021-11-15 16:05:21 +01:00
plugin_flags.f90
Added FIRE minimization algorithm and plugin flags for ARTn plugin
2021-11-15 16:05:21 +01:00
plugin_variables.f90
Ford-modules part 22
2021-03-17 13:17:20 +01:00
pw_dot.f90
Ford-modules part 14
2021-03-17 13:17:20 +01:00
qeh5_module.f90
Ford-modules part 10
2021-03-17 13:17:20 +01:00
qes_bcast_module.f90
writing local magnetization to xml file
2021-12-07 17:46:44 +01:00
qes_init_module.f90
writing local magnetization to xml file
2021-12-07 17:46:44 +01:00
qes_libs_module.f90
modified xml printout for vdw element
2019-02-12 18:07:17 +00:00
qes_read_module.f90
fox replacement
2022-01-05 14:33:44 +00:00
qes_reset_module.f90
writing local magnetization to xml file
2021-12-07 17:46:44 +01:00
qes_types_module.f90
writing local magnetization to xml file
2021-12-07 17:46:44 +01:00
qes_write_module.f90
fox replacement
2022-01-05 14:33:44 +00:00
qexsd.f90
write stress if present to xml <step> tag
2022-03-30 17:31:11 +02:00
qexsd_copy.f90
Uninitialized variables noticed by Cray compiler
2022-03-20 10:51:02 +01:00
qexsd_init.f90
Uninitialized variables noticed by Cray compiler
2022-03-20 10:51:02 +01:00
qexsd_input.f90
Some cleanup of xml code
2022-04-12 15:21:59 +02:00
qmmm.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
qmmm_aux.c
clib/ is no more
2021-08-29 18:08:27 +00:00
radial_gradients.f90
Ford-modules part 8
2021-03-17 13:17:20 +01:00
random_numbers.f90
Ford-modules part 8
2021-03-17 13:17:20 +01:00
random_numbers_gpu.f90
Ford-modules part 22
2021-03-17 13:17:20 +01:00
read_cards.f90
Merge branch 'hubbard' into 'develop'
2022-02-25 06:46:13 +00:00
read_input.f90
Ford-modules part 22
2021-03-17 13:17:20 +01:00
read_namelists.f90
Bugfix in the new DFT+Hubbard input using gfortran. The problem was
2022-02-22 13:31:57 +01:00
read_pseudo.f90
Small updates to doc, cleanup of vloc_pf_g
2021-09-08 19:52:11 +02:00
recips.f90
Ford-modules part 10
2021-03-17 13:17:20 +01:00
recvec.f90
improve integration non structured openACC data regions in recvec.f90
2022-04-06 10:15:51 +02:00
recvec_subs.f90
Ford-modules part 10
2021-03-17 13:17:20 +01:00
remove_tot_torque.f90
Ford-modules part 10
2021-03-17 13:17:20 +01:00
rgen.f90
Ford-modules part 9
2021-03-17 13:17:20 +01:00
run_info.f90
Ford-modules part 14
2021-03-17 13:17:20 +01:00
set_para_diag.f90
Parallelization choice made more fool-proof
2022-01-16 22:50:47 +01:00
set_signal.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
set_vdw_corr.f90
mbd_vdw keyword is described in the manual but it doesn't actually work
2022-01-17 08:38:30 +00:00
setqf.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
sockets.c
clib/ is no more
2021-08-29 18:08:27 +00:00
sort.f90
[skip-CI] Better comments
2022-02-18 16:44:05 +01:00
space_group.f90
Ford-modules part 26
2021-03-17 13:17:20 +01:00
stack.c
clib/ is no more
2021-08-29 18:08:27 +00:00
test_input_file.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
timestep.f90
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
2007-06-11 17:13:15 +00:00
trimcheck.f90
Ford-modules part 9
2021-03-17 13:17:20 +01:00
tsvdw.f90
libxc-more - possible qe-libxc conflicts fixed 2
2021-06-30 16:27:51 +02:00
version.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
volume.f90
Ford-modules part 4
2021-03-17 13:17:19 +01:00
w0gauss.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
w1gauss.f90
Ford-modules part 13
2021-03-17 13:17:20 +01:00
wannier_gw.f90
Added new easy_gw algorithm
2021-09-09 07:50:22 +02:00
wannier_new.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
wave_gauge.f90
fixing pipelines after merge
2021-11-20 20:46:25 +01:00
wavefunctions.f90
CP pinned (page-locked) memory support
2021-11-20 20:46:25 +01:00
wavefunctions_gpu.f90
more cleanup
2021-11-15 11:16:57 +00:00
wgauss.f90
Resolve "relax calculation fails on gpus with qe/6.8"
2021-09-21 11:05:09 +00:00
ws_base.f90
Ford-modules part 27
2021-03-17 13:17:20 +01:00
wyckoff.f90
Axis for case ibrav=-13 aligned to what is typically found in the literature
2019-08-26 12:34:26 +02:00
wypos.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
xc_rVV10.f90
Ford-modules part 16
2021-03-17 13:17:20 +01:00
xc_vdW_DF.f90
Better to avoid "!" in messages: they may confuse parsing of energies
2022-03-17 22:15:06 +01:00
xsf.f90
Ford-modules part 11
2021-03-17 13:17:20 +01:00
zvscal.f90
Moved here.
2016-03-25 14:43:57 +00:00
ca1cdc5ea3