..
Makefile
More I/O cleanup (or messup)
2019-08-12 12:39:12 +02:00
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
becmod.f90
Harmonization of #ifdef's into "#if defined ()"
2018-04-25 22:56:07 +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
Added deprecation of funny lattice parameter values
2019-03-24 21:11:11 +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
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
compute_dipole.f90
merge develop with rho_updw_mz
2019-01-14 11:40:47 +01:00
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
remove usage of input_parameters variables in add_qexsd_step
2019-03-12 16:20:44 +01:00
correlation_gga.f90
GGA vectorized and libxc functionals included
2019-06-04 07:26:24 +00:00
correlation_lda_lsda.f90
lda back to scalar
2019-05-08 12:17:45 +02:00
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
2019-09-10 16:31:31 +01:00
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
Some fixes for PHonon with LDA-libxc
2019-09-10 16:31:31 +01:00
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
…
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
exchange_gga.f90
GGA vectorized and libxc functionals included
2019-06-04 07:26:24 +00:00
exchange_lda_lsda.f90
lda back to scalar
2019-05-08 12:17:45 +02:00
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
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
Some fixes for PHonon with LDA-libxc
2019-09-10 16:31:31 +01:00
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
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
update of release notes and small fixes to xml
2019-02-28 15:21:19 +01:00
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
First round of updates to the PW user manual
2019-01-22 10:26:23 +01:00
io_files.f90
Function "restart_dir", with obvious meaning, used everywhere in CP.
2019-08-19 21:59:26 +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
…
latgen.f90
Axis for case ibrav=-13 aligned to what is typically found in the literature
2019-09-10 16:31:31 +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
make.depend
Routine pw_read_schema, reading the xml file, moved to qexsd_module with new
2019-08-13 11:48:51 +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
benchmark_libxc updated and a few fixes
2019-06-26 17:43:00 +02:00
mm_dispersion.f90
Minor changes
2019-09-10 17:27:58 +01:00
more_functionals.f90
GGA vectorized and libxc functionals included
2019-06-04 07:26:24 +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
fixing compilation for gfortran 4.4.8 and older
2018-04-17 16:23:49 +02:00
noncol.f90
…
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
…
parser.f90
Last occurrence of __XLF removed
2016-10-03 09:44:13 +00:00
paw_variables.f90
…
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
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
Routine pw_read_schema, reading the xml file, moved to qexsd_module with new
2019-08-13 11:48:51 +02:00
qexsd_copy.f90
fixing printout of ibrav in xml data file
2019-08-02 18:20:53 +00:00
qexsd_init.f90
More I/O cleanup (or messup)
2019-08-12 12:39:12 +02:00
qexsd_input.f90
Some more xml cleanup
2019-08-12 15:17:25 +02:00
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
This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW.
2019-09-10 17:27:58 +01:00
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
Unexpected side effects of removal of "input_parameters" in phonon:
2019-07-17 16:55:45 +02:00
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
XML and FoX cleanup and simplification
2019-08-10 09:33:39 +02:00
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
…
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
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
…
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
…
trimcheck.f90
More I/O tweaking for Windows:
2018-05-27 17:58:19 +02:00
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
Minor (harmless) bug noticed by Fabrizio in functionals; release-notes
2019-04-04 23:02:46 +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
…
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
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
Axis for case ibrav=-13 aligned to what is typically found in the literature
2019-09-10 16:31:31 +01:00
wypos.f90
Ooops, group 33 forgotten ...
2018-11-08 12:15:57 +01:00
xc_gga_drivers.f90
Initialization of energy and potential in xc_drivers added
2019-07-17 17:50:12 +02:00
xc_lda_lsda_drivers.f90
Initialization of energy and potential in xc_drivers added
2019-07-17 17:50:12 +02:00
xc_mgga_drivers.f90
Initialization of energy and potential in xc_drivers added
2019-07-17 17:50:12 +02:00
xc_rVV10.f90
full lsda rho conversion
2019-01-21 12:02:37 +01:00
xc_vdW_DF.f90
master updated
2019-05-08 12:08:43 +02:00
xsf.f90
Harmless bug in xsf files
2019-09-10 17:27:58 +01:00
ylmr2.f90
Modules are legit here, reverted
2017-03-05 08:01:49 +00:00
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
c3a34ea7dc