| .. |
|
Makefile
|
Removal of useless calls to iotk; replace two-line module qes_module with
|
2018-05-15 15:05:08 +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 |
|
bcast_qes_module.f90
|
More realistic memory estimate for EXX calculations.
|
2018-06-08 08:27:01 +02:00 |
|
becmod.f90
|
Harmonization of #ifdef's into "#if defined ()"
|
2018-04-25 22:56:07 +02:00 |
|
bfgs_module.f90
|
Harmonization of #ifdef's into "#if defined ()"
|
2018-04-25 22:56:07 +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 3 epitaxial constraints option to cell_dofree
|
2018-02-06 16:47:56 +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
|
Minor cleanup
|
2018-02-26 15:12:38 +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
|
Added input option in cp.x
|
2018-06-27 19:06:29 +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 |
|
dist.f90
|
Updated and hopefully robust routines extracting celldm/abc parameters and
|
2018-06-01 14:19:46 +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
|
Check that temporary file is correctly opened when fixing UPF format
|
2018-03-25 20:43:44 +02:00 |
|
environment.f90
|
Fox init
|
2018-02-26 14:11:13 +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 |
|
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
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +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
|
Add definition for KLI on funct
|
2018-07-18 12:12:18 +02:00 |
|
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
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +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 interface has been readapted to recent changes of the binary output. H5F5 interface now works for 1.10.x as well as 1.8.x libraries and can be compiled using serial hdf5 libraries
|
2017-06-04 17:42:17 +00:00 |
|
inpfile.f90
|
Upf IO
|
2018-02-07 13:09:37 +00:00 |
|
input_parameters.f90
|
hardwire the correct XDM parameters for parametrize functionals; error if functional unknown and parameters not given
|
2018-06-16 00:12:12 +02:00 |
|
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
|
correcting error for in HDF5 case of read_rhog
|
2018-06-13 14:08:52 +02:00 |
|
io_files.f90
|
More I/O tweaking for Windows:
|
2018-05-27 17:58:19 +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
|
Change threading scheme in newdxx_g.
|
2018-06-12 21:56:27 -05:00 |
|
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
|
Threshold for recognizing a Bravais lattice slightly increased
|
2018-06-13 22:37:39 +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 |
|
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
|
make.depend updated
|
2018-06-28 19:06:54 +02:00 |
|
matches.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 |
|
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
|
DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90
|
2018-05-09 12:40:22 +02:00 |
|
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
|
- interface with LAMMPS was broken in 6.2
|
2017-11-25 13:42:37 +00:00 |
|
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
|
New I/O for CP should work with ensemble dynamics as well: matrix z written
|
2017-06-01 20:17:44 +00:00 |
|
mp_world.f90
|
fixing compilation for gfortran 4.4.8 and older
|
2018-04-17 16:23:49 +02:00 |
|
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
|
More removal of obsolete references to iotk
|
2018-05-15 15:53:37 +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
|
Squashed commit of the following:
|
2018-01-25 19:06:59 +01:00 |
|
pw_dot.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
|
qeh5_module.f90
|
Fix file open error handling in qeh5_module.
|
2018-02-08 00:07:41 -06:00 |
|
qes_libs.f90
|
change the name of the gate settings xml element
|
2018-04-19 09:32:24 +02:00 |
|
qes_read_module.f90
|
change the name of the gate settings xml element
|
2018-04-19 09:32:24 +02:00 |
|
qes_types.f90
|
change the name of the gate settings xml element
|
2018-04-19 09:32:24 +02:00 |
|
qexml.f90
|
New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
|
2017-10-25 10:40:59 +00:00 |
|
qexsd.f90
|
on exit punch all must deallocate qexsd_steps
|
2018-05-16 17:37:29 +02:00 |
|
qexsd_input.f90
|
More removal of obsolete references to iotk
|
2018-05-15 15:53:37 +02:00 |
|
qmmm.f90
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
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 |
|
read_cards.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
read_input.f90
|
More removal of obsolete references to iotk
|
2018-05-15 15:53:37 +02:00 |
|
read_namelists.f90
|
hardwire the correct XDM parameters for parametrize functionals; error if functional unknown and parameters not given
|
2018-06-16 00:12:12 +02:00 |
|
read_ncpp.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
|
read_pseudo.f90
|
Additional comma in write - some comilers may not like it
|
2018-05-12 18:46:29 +02:00 |
|
read_upf_schema.f90
|
mesh attributes should be treated as optional
|
2018-03-20 22:21:03 +01:00 |
|
read_upf_v1.f90
|
Fix suggested by Axel for GIPAW version check - likely an obscolescent case
|
2013-11-15 20:49:02 +00:00 |
|
read_upf_v2.f90
|
More removal of obsolete references to iotk
|
2018-05-15 15:53:37 +02:00 |
|
read_uspp.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
|
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_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
|
l=2 for Hubbard manifold in As seems more unlikely than L=1.
|
2018-03-01 15:35:03 +01:00 |
|
set_hubbard_n.f90
|
The data types and routines for writing the schema-compliant XML output
|
2016-04-29 17:19:28 +00:00 |
|
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 |
|
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
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
upf.f90
|
More cleanup of PP file reading
|
2018-05-11 18:51:14 +02:00 |
|
upf_to_internal.f90
|
variable upf%q_with_l back to his input value as it is not anymore used in the code
|
2016-07-20 17:56:02 +00:00 |
|
uspp.f90
|
more changes at the smmothing of beta- and q-funcions
|
2017-07-15 23:16:18 +00:00 |
|
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
|
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
|
mesh attributes should be treated as optional
|
2018-03-20 22:21:03 +01:00 |
|
write_upf_v2.f90
|
fixed bug in writing the PP_INFO text of UPF v2
|
2018-07-08 20:03:04 +02:00 |
|
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
|
bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
|
2017-03-03 13:21:49 +00:00 |
|
xc_rVV10.f90
|
rvv10 + scan implemented as in PRX 6, 041005 (2016)
|
2018-04-27 13:51:31 +02:00 |
|
xc_vdW_DF.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
|
xml_input.f90
|
The new xml format with schema is now the default. Use configure option
|
2017-03-16 09:42:22 +00:00 |
|
xml_io_base.f90
|
Some general-purpose routines for file and directory handling:
|
2018-03-14 21:23:26 +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 |
|
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 |
99b188cd63