| .. |
|
Makefile
|
Merge branch 'develop' into gpu-develop
|
2019-02-13 10:43:22 +01:00 |
|
atom.f90
|
Atomic grids used to compute integrals limited to rcut=10 everywhere
|
2018-03-29 21:41:01 +02:00 |
|
atomic_number.f90
|
Reminder: empty strings are nonstandard in fortran, use ' ', not ''
|
2016-10-13 11:25:10 +00:00 |
|
autopilot.f90
|
Implemented switch from CG to Verlet and from Verlet to CG for cp.x, in the autopilot module.
|
2018-04-06 16:23:18 +02:00 |
|
basic_algebra_routines.f90
|
Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
|
2016-10-05 17:48:02 +00:00 |
|
bcast_qes_module.f90
|
more changes to add a ppcg option to c_bands.f90 diagonalization
|
2018-08-03 04:15:56 +02:00 |
|
becmod.f90
|
Harmonization of #ifdef's into "#if defined ()"
|
2018-04-25 22:56:07 +02:00 |
|
becmod_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
|
becmod_subs_gpu.f90
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Allocation and deallocation of the GPU version of bec_type now makes sense.
|
2019-02-13 16:58:30 +01:00 |
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bfgs_module.f90
|
BFGS silently stops if the history has already been reset. While this
|
2019-01-28 10:28:52 +01:00 |
|
bspline.f90
|
A variable declared as "intent(out)" is used before it is assigned a value
|
2016-02-04 07:50:01 +00:00 |
|
bz_form.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
capital.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
cell_base.f90
|
New cell_dofree option to keep ibrav representation of lattice during vc-relax
|
2019-01-10 15:03:50 +01:00 |
|
check_stop.f90
|
Final cleanup of check_stop machinery - only real change in the end:
|
2017-08-25 09:51:34 +00:00 |
|
command_line_options.f90
|
Merged 1D+2D FFT implementation
|
2019-02-04 18:50:30 +01:00 |
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compute_dipole.f90
|
merge develop with rho_updw_mz
|
2019-01-14 11:40:47 +01:00 |
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constants.f90
|
I've added a line to print out the crystal density in g/cm^3, the hope is that may help people realize when they do a mistake in the input that results in too small or too large unit cells
|
2016-12-14 14:38:00 +00:00 |
|
constraints_module.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
|
control_flags.f90
|
Merge branch 'develop' into gpu-develop
|
2019-02-05 15:41:15 +01:00 |
|
coulomb_vcut.f90
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bug fixed when checking for cell orthogonality;
|
2017-01-18 10:57:40 +00:00 |
|
cryst_to_car.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
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 |
|
date_and_tim.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
deviatoric.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
dist.f90
|
Some time ago I modified routine at2celldm so that it computed the value of
|
2018-12-03 21:39:32 +01:00 |
|
dylmr2.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
electrons_base.f90
|
Misspell
|
2011-12-23 11:04:21 +00:00 |
|
emend_upf.f90
|
Fixes for UPF "amendment": line length extended to 1024, filename
|
2019-01-10 22:07:49 +01:00 |
|
environment.f90
|
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
|
2018-08-07 19:43:21 +02:00 |
|
erf.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
expint.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
fcp_variables.f90
|
Default ESM algorithm set to line minimization (mdiis still under development)
|
2017-08-21 15:02:15 +00:00 |
|
fd_gradient.f90
|
Just in case: ensure that the two arrays are conformant, you never know
|
2017-10-23 13:23:38 +00:00 |
|
fft_base.f90
|
Merged 1D+2D FFT implementation
|
2019-02-04 18:50:30 +01:00 |
|
fft_rho.f90
|
Cleanup of core charge calculation
|
2018-08-23 14:22:04 +02:00 |
|
fox_init_module.f90
|
Fox init
|
2018-02-26 14:11:13 +00:00 |
|
fsockets.f90
|
Added interface with PALENQUE. Following the traditional logic (or lack of it)
|
2016-08-24 19:54:34 +00:00 |
|
funct.f90
|
1) Added ./configure options to compile and link with libxc:
|
2019-02-12 10:10:11 +01:00 |
|
functionals.f90
|
Name conflict between XC routine "wigner" and module "wigner" of EPW
|
2018-07-02 08:16:49 +02:00 |
|
generate_function.f90
|
Minor cleanup
|
2018-02-26 15:12:38 +01:00 |
|
generate_k_along_lines.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
gradutils.f90
|
fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well
|
2018-05-29 14:27:16 +02:00 |
|
gth.f90
|
More minor cleaning of pseudopotential reading
|
2018-12-31 18:39:46 +01:00 |
|
gvecw.f90
|
Module gvecw moved to Modules/; variables for modified kinetic energy merged
|
2016-01-13 18:33:08 +00:00 |
|
has_xml.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
hdf5_qe.f90
|
Hdf5 config
|
2018-12-11 09:11:52 +00:00 |
|
inpfile.f90
|
Upf IO
|
2018-02-07 13:09:37 +00:00 |
|
input_parameters.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
int_to_char.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
invmat.f90
|
Added workaround for a bug in MKL causing the code to crash in BFGS. Fixes #15
|
2019-02-14 15:32:08 +01:00 |
|
io_base.f90
|
First round of updates to the PW user manual
|
2019-01-22 10:26:23 +01:00 |
|
io_files.f90
|
Calculation of atomic rho in reciprocal space extracted from routine atomic_rho
|
2018-08-16 16:29:04 +02:00 |
|
io_global.f90
|
Trying to figure out how to clean up the considerable mess with units ...
|
2013-02-04 21:42:18 +00:00 |
|
ions_base.f90
|
ion_velocities = 'random' in cp.x now works as expected.
|
2018-10-22 21:32:33 +02:00 |
|
kernel_table.f90
|
Removal of double "/" at the end of directory names
|
2017-03-13 21:03:55 +00:00 |
|
kind.f90
|
More standardization to the "Quantum ESPRESSO" form
|
2009-08-01 20:50:09 +00:00 |
|
latgen.f90
|
Align (re-)calculation of celldm to latest commit
|
2019-01-11 18:03:29 +01:00 |
|
libxc.f90
|
Module in libxc_funcs.f90 wasn't apparently used anywhere
|
2017-11-26 21:47:41 +00:00 |
|
linpack.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
lsda_functionals.f90
|
In the definition of PBE and PBE-like functionals, several constants were
|
2017-07-12 08:26:45 +00:00 |
|
make.depend
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
make.gpu
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
|
matches.f90
|
new function match_skipping_spaces fixed
|
2018-12-15 11:08:29 +01:00 |
|
mdiis.f90
|
Fixes and extensions to ESM, by Minoru. To be completed: compiles and works
|
2017-08-19 12:59:26 +00:00 |
|
metagga.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
mm_dispersion.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
more_functionals.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
mp_bands.f90
|
removal of unused subroutines in Modules/mp_bands.f90
|
2017-12-24 00:47:54 +01:00 |
|
mp_exx.f90
|
State machine and memory cleaning in vexx_gamma.
|
2018-06-17 16:05:07 -05:00 |
|
mp_global.f90
|
Initialization of "ortho" (or "diag") group taken out from mp_startup routine. The reasons for this are
|
2019-02-07 21:06:21 +01:00 |
|
mp_images.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
|
mp_pools.f90
|
Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized.
|
2017-08-24 14:55:40 +00:00 |
|
mp_wave.f90
|
reverts changes in splitwf of Modules/mp_wave.f90
|
2018-08-06 13:04:42 +02:00 |
|
mp_world.f90
|
Restructured CUDA related messages. Added user friendly info about GPU over-subscription.
|
2019-02-05 12:14:52 +01:00 |
|
noncol.f90
|
- moving modules from PW to Modules in order to be used
|
2012-07-26 15:35:10 +00:00 |
|
open_close_input_file.f90
|
Beginning of iotk removal from modules. Routines save_print_counter and
|
2018-08-11 09:10:55 +02:00 |
|
parameters.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
parser.f90
|
Last occurrence of __XLF removed
|
2016-10-03 09:44:13 +00:00 |
|
paw_variables.f90
|
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
|
2010-05-23 11:50:22 +00:00 |
|
plot_io.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
plugin_arguments.f90
|
Standard F2003 calls to: get_environment_variable, get_command_argument,
|
2015-09-24 10:24:03 +00:00 |
|
plugin_flags.f90
|
added use_environ to plugin flags and arguments
|
2014-02-24 16:40:55 +00:00 |
|
plugin_variables.f90
|
missing PUBLIC statement for variable plugin_etot
|
2014-02-27 11:34:09 +00:00 |
|
pseudo_types.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
pw_dot.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
|
qeh5_module.f90
|
fix strange bug of qeh5 with pgi+Mlarge_arrays
|
2018-08-08 14:55:43 +02:00 |
|
qes_bcast_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_init_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_read_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_reset_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_types_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_write_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qexsd.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qexsd_input.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qmmm.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
|
radial_gradients.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
radial_grids.f90
|
Minor change enabling quick-and-dirty memory printout for Modules/ as well
|
2017-11-29 15:37:33 +00:00 |
|
random_numbers.f90
|
using normal random numbers from random_numbers instad of redoing them in place
|
2017-03-22 16:04:01 +00:00 |
|
random_numbers_gpu.f90
|
Cleanup
|
2018-11-27 11:12:45 +01:00 |
|
read_cards.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
read_input.f90
|
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
|
2018-08-07 19:43:21 +02:00 |
|
read_namelists.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
read_ncpp.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_pseudo.f90
|
Why using two lines to do what can be done with a single line?
|
2019-01-23 16:27:45 +01:00 |
|
read_upf_schema.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_upf_v1.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_upf_v2.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_uspp.f90
|
Last change wasn't working as expected on old formats. Cleanup.
|
2019-01-06 22:48:20 +01:00 |
|
recips.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
recvec.f90
|
Second step in G-vector generation reordering: subroutine "ggen" split into
|
2018-01-04 11:42:42 +01:00 |
|
recvec_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
|
recvec_subs.f90
|
fixed a bug in new ggens soubroutine
|
2018-05-11 10:54:13 -05:00 |
|
remove_tot_torque.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
rgen.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
run_info.f90
|
Ooops...new file was missing
|
2011-08-05 12:49:34 +00:00 |
|
set_hubbard_l.f90
|
Minor changes in DFPT+U
|
2018-11-08 14:16:19 +01:00 |
|
set_hubbard_n.f90
|
Minor changes in DFPT+U
|
2018-11-08 14:16:19 +01:00 |
|
set_signal.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
setqf.f90
|
routine upf_to_internal modified so that for USPP we set the augmentation charge as an
|
2016-07-20 11:42:37 +00:00 |
|
simpsn.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
sort.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
space_group.f90
|
More compilation speedup
|
2017-03-03 22:06:16 +00:00 |
|
sph_bes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
sph_dbes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
splinelib.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
splinelib_gpu.f90
|
Added init_us_2_gpu subroutine and related dependencies.
|
2018-05-25 10:09:11 +02:00 |
|
test_input_file.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +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 |
|
trimcheck.f90
|
More I/O tweaking for Windows:
|
2018-05-27 17:58:19 +02:00 |
|
tsvdw.f90
|
Cleanup of Tkatchenko-Scheffler
|
2019-01-24 19:18:48 +01:00 |
|
upf.f90
|
UPF v.1 files were no longer recognized after the recent UOF cleanup
|
2019-01-13 14:24:04 +01:00 |
|
upf_to_internal.f90
|
Cleanup of routines rewading pseudopotentials:
|
2018-12-29 22:09:38 +01:00 |
|
uspp.f90
|
Merge branch 'develop' of gitlab.com:QEF/q-e into gpu-develop
|
2019-01-17 17:44:42 +01:00 |
|
uspp_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
|
version.f90
|
corrected version number
|
2018-07-06 17:36:48 +02:00 |
|
volume.f90
|
The calculation of unit cell volume was still done using an algorithm
|
2017-06-07 12:06:04 +00:00 |
|
w0gauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
w1gauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
wannier_gw.f90
|
I forgot this.
|
2016-06-07 14:05:13 +00:00 |
|
wannier_new.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
|
wave_base.f90
|
Misc spelling errors
|
2017-10-25 20:08:57 +00:00 |
|
wavefunctions.f90
|
Merge branch 'develop' of gitlab.com:QEF/q-e into gpu-develop
|
2018-07-27 12:33:54 +02:00 |
|
wavefunctions_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
|
wgauss.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
|
wrappers.f90
|
Some more minor C-fortran cleanup
|
2017-07-18 17:35:40 +00:00 |
|
write_upf.f90
|
Upf IO
|
2018-02-07 13:09:37 +00:00 |
|
write_upf_schema.f90
|
Beginning of iotk removal from modules. Routines save_print_counter and
|
2018-08-11 09:10:55 +02:00 |
|
write_upf_v2.f90
|
Fix read write upf
|
2018-08-06 12:31:09 +00:00 |
|
ws_base.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
wyckoff.f90
|
There is no reason to have Wyckoff-related modules part in Modules/, part in
|
2017-05-05 20:00:43 +00:00 |
|
wypos.f90
|
Ooops, group 33 forgotten ...
|
2018-11-08 12:15:57 +01:00 |
|
xc_rVV10.f90
|
full lsda rho conversion
|
2019-01-21 12:02:37 +01:00 |
|
xc_vdW_DF.f90
|
More cleanup and maaybe small bugs fixed
|
2019-01-25 17:42:46 +01:00 |
|
xsf.f90
|
increasing the precision for writing density to XSF datagrid from f13.5 to f14.6 (the old precision may be a bit low for Bader analysis). This will increase the xsf file size by about 7%, but disks are much larger today than 20 years ago
|
2017-02-24 08:28:42 +00:00 |
|
ylmr2.f90
|
Modules are legit here, reverted
|
2017-03-05 08:01:49 +00:00 |
|
ylmr2_gpu.f90
|
Fixed CPU compilation of cuf kernel accelerated version
|
2019-02-14 09:55:17 +01:00 |
|
zdotc_wrapper.f90
|
Harmonization of #ifdef's into "#if defined ()"
|
2018-04-25 22:56:07 +02:00 |
|
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |
2221882c19