| .. |
|
Makefile
|
Merge branch 'porting_dft_uv' into 'develop'
|
2020-03-29 14:43:47 +00:00 |
|
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
|
CP: implemented change of nose termostat parameters with autopilot (fnosep, nhpcl)
|
2020-02-03 11:27:36 +01:00 |
|
basic_algebra_routines.f90
|
Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
|
2016-10-05 17:48:02 +00:00 |
|
becmod.f90
|
beccopy is modified for nbgrp > 1 case
|
2020-04-02 12:44:57 +02:00 |
|
bfgs_module.f90
|
Fixes for cell_dofree='z' by LP, release notes updated. i
|
2019-05-07 15:45:26 +02:00 |
|
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
|
- first refactor to remove the sorting of atomic position in CP
|
2020-01-05 00:09:02 +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
|
new FFTXlib based on OpenMP
|
2020-02-13 16:03:41 +00:00 |
|
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
|
Revert "Merge branch 'revert-c25e9f31' into 'develop'"
|
2020-02-01 09:14:20 +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 'develop'
|
2020-04-07 19:38:55 +00:00 |
|
correlation_gga.f90
|
Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
|
2019-11-19 14:30:26 +01:00 |
|
correlation_lda_lsda.f90
|
Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
|
2019-11-19 14:30:26 +01:00 |
|
coulomb_vcut.f90
|
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 |
|
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 |
|
dgcxc_drivers.f90
|
PHonon with GGA-libxc included
|
2019-08-22 15:49:25 +02:00 |
|
dist.f90
|
Some time ago I modified routine at2celldm so that it computed the value of
|
2018-12-03 21:39:32 +01:00 |
|
dmxc_drivers.f90
|
what about dmxc_drivers.f90
|
2020-04-13 14:44:52 +02:00 |
|
dylmr2.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 |
|
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
|
new FFTXlib based on OpenMP
|
2020-02-13 16:03:41 +00:00 |
|
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 |
|
exchange_gga.f90
|
Minor aesthetic edits
|
2019-11-26 16:23:49 +01:00 |
|
exchange_lda_lsda.f90
|
Minor aesthetic edits
|
2019-11-26 16:23:49 +01:00 |
|
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
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +01:00 |
|
fft_base.f90
|
Nonexistent modul deleted
|
2017-08-21 12:07:15 +00:00 |
|
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
|
Added ensemble support to run_driver.f90 and BEEF-vdW native links.
|
2020-03-18 12:52:00 -04:00 |
|
generate_function.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +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
|
Ooops
|
2019-06-12 21:10:30 +02:00 |
|
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
|
Merge branch 'develop' into 'develop'
|
2020-04-07 19:38:55 +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
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
io_base.f90
|
fixing out of bounds error
|
2019-11-26 18:29:13 +01:00 |
|
io_files.f90
|
- PGI 19.10 on Windows10 manage UNIX like path in Windows10 shell (ex DOS) as well
|
2020-01-26 01:26:08 +01:00 |
|
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
|
- bug fix
|
2020-01-12 23:44:27 +01:00 |
|
kind.f90
|
Support for integer kind 8 byte
|
2020-01-12 17:02:01 +01:00 |
|
latgen.f90
|
Axis for case ibrav=-13 aligned to what is typically found in the literature
|
2019-08-26 12:34:26 +02:00 |
|
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 |
|
make.depend
|
Dependencies updated
|
2020-03-31 18:04:08 +02:00 |
|
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 aesthetic edits
|
2019-11-26 16:23:49 +01:00 |
|
mm_dispersion.f90
|
Minor changes
|
2019-09-05 21:56:22 +02:00 |
|
more_functionals.f90
|
Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
|
2019-11-19 14:30:26 +01:00 |
|
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
|
new FFTXlib based on OpenMP
|
2020-02-13 16:03:41 +00:00 |
|
noncol.f90
|
Some cleanup of the "atomic" charges and moments
|
2020-02-24 16:19:55 +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
|
Added some more documentation in ldaU, and introduced a
|
2020-03-31 14:04:14 +02:00 |
|
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 |
|
powell.f90
|
My compiler doesn't like the obsolescent syntax of the newly added file
|
2020-03-27 09:54:29 +01:00 |
|
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
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qes_init_module.f90
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_read_module.f90
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qes_reset_module.f90
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qes_types_module.f90
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qes_write_module.f90
|
fixing printout of ibrav in xml data file
|
2019-08-02 18:20:53 +00:00 |
|
qexsd.f90
|
updating the schema to the new release
|
2019-12-06 16:40:52 +01:00 |
|
qexsd_copy.f90
|
Fix typo in Modules/qexsd.f9o
|
2020-03-17 19:19:04 +00:00 |
|
qexsd_init.f90
|
fix bug in alternative axes detection in routine that fills qexsd object (Modules/qexsd_init.f90)
|
2020-04-05 00:29:13 +02:00 |
|
qexsd_input.f90
|
Some more xml cleanup
|
2019-08-12 15:17:25 +02:00 |
|
qmmm.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +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
|
This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW.
|
2019-09-10 13:42:53 +02:00 |
|
read_cards.f90
|
Two bugs in WannierHam, courtesy Ruixiang Zhou
|
2019-05-16 15:58:54 +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
|
Merge branch 'develop' into 'develop'
|
2020-04-07 19:38:55 +00:00 |
|
read_ncpp.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_pseudo.f90
|
- removing check
|
2020-01-08 01:25:11 +01:00 |
|
read_upf_schema.f90
|
Various permutations of read,upf,schema were present in error messages
|
2019-11-03 14:10:00 +01:00 |
|
read_upf_v1.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
read_upf_v2.f90
|
XML and FoX cleanup and simplification
|
2019-08-10 09:33:39 +02:00 |
|
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
|
Protect access to gl and igtongl
|
2019-02-22 11:53:54 +00:00 |
|
recvec_subs.f90
|
Protect access to gl and igtongl
|
2019-02-22 11:53:54 +00:00 |
|
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_l_back.f90
|
Implementation of DFT+U+V
|
2020-03-29 14:43:46 +00:00 |
|
set_hubbard_n.f90
|
set_hubbard_n was not correct for As. Problem noticed by
|
2020-02-28 11:06:23 +01:00 |
|
set_signal.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
set_vdw_corr.f90
|
merge with upstream/develop and resolve conflicts; warn instead of crash if vdw_corr not known
|
2019-08-07 12:08:26 +02:00 |
|
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 |
|
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
|
- PGI 19.10 on Windows10 manage UNIX like path in Windows10 shell (ex DOS) as well
|
2020-01-26 01:26:08 +01:00 |
|
tsvdw.f90
|
One-line patch by Hsin-Yu Ko, Bob diStasio, Dennis Barton, fixing a bug
|
2019-06-13 21:46:03 +02:00 |
|
upf.f90
|
XML and FoX cleanup and simplification
|
2019-08-10 09:33:39 +02:00 |
|
upf_to_internal.f90
|
Cleanup of routines rewading pseudopotentials:
|
2018-12-29 22:09:38 +01:00 |
|
uspp.f90
|
Pseudopotential cleanup:
|
2018-12-31 15:43:38 +01:00 |
|
version.f90
|
[skip-CI] updating version number
|
2019-12-06 17:32:45 +01:00 |
|
volume.f90
|
The calculation of unit cell volume was still done using an algorithm
|
2017-06-07 12:06:04 +00:00 |
|
w0gauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
|
w1gauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
|
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
|
Rename module wavefunctions_module to wavefunctions
|
2018-07-12 16:11:48 +02:00 |
|
wgauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
|
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
|
Obsolete svn_revision variable removed - please check
|
2019-11-26 16:53:57 +01:00 |
|
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
|
Axis for case ibrav=-13 aligned to what is typically found in the literature
|
2019-08-26 12:34:26 +02:00 |
|
wypos.f90
|
Ooops, group 33 forgotten ...
|
2018-11-08 12:15:57 +01:00 |
|
xc_gga_drivers.f90
|
Added ensemble support to run_driver.f90 and BEEF-vdW native links.
|
2020-03-18 12:52:00 -04:00 |
|
xc_lda_lsda_drivers.f90
|
A couple of fixes for lda and gga with libxc
|
2020-01-14 17:46:39 +01:00 |
|
xc_mgga_drivers.f90
|
mGGA thresholds
|
2019-12-05 16:27:29 +00:00 |
|
xc_rVV10.f90
|
Calculate vdW kernel on the fly: fourth commit
|
2019-09-23 14:50:52 -04:00 |
|
xc_vdW_DF.f90
|
Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
|
2019-11-19 14:30:26 +01:00 |
|
xsf.f90
|
Harmless bug in xsf files
|
2019-08-28 15:18:04 +02:00 |
|
ylmr2.f90
|
Modules are legit here, reverted
|
2017-03-05 08:01:49 +00:00 |
|
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |
181aa66a95