..
Makefile
Two of the too many routines computing the gradient merged into a single one
2018-01-14 18:56:26 +01:00
atom.f90
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
2009-08-01 14:26:46 +00:00
atomic_number.f90
Reminder: empty strings are nonstandard in fortran, use ' ', not ''
2016-10-13 11:25:10 +00:00
autopilot.f90
More removal of unused variables, or of annoying compiler messages, by SP
2016-04-14 13:04:19 +00:00
basic_algebra_routines.f90
Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
2016-10-05 17:48:02 +00:00
becmod.f90
dummy cleanup
2017-01-18 10:50:07 +00:00
bfgs_module.f90
Forgotten print, added ArXiv reference
2017-10-04 05:33:56 +00:00
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
bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
2017-03-03 13:21:49 +00:00
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
BFGS was not respecting cell_dofree='volume'.
2017-11-27 09:17:28 +00:00
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
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
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
ldftd3 control flag.
2017-10-13 14:03:37 +00:00
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
Utilities for conversion from crystallographic to celldm parameters and to
2017-06-08 18:48:23 +00:00
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
Minor changes: added standard header and a few comment, removed unused
2017-12-21 09:58:48 +01:00
environment.f90
__OPENMP => _OPENMP (set by all OpenMP-aware compilers)
2017-10-25 07:32:10 +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
- more code merge in fft_rho
2018-01-03 22:07:27 +01:00
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 a subroutine that forces the activation of the Hybrid mechanism even when the input_DFT is not et to Hybrid
2017-12-12 17:17:40 +01:00
functionals.f90
In the definition of PBE and PBE-like functionals, several constants were
2017-07-12 08:26:45 +00:00
generate_function.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
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
More harmonization of gradient routines: Gamma tricks to spare a FFT,
2018-01-24 18:18:15 +01:00
gth.f90
Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano
2016-08-19 15:56:23 +00:00
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
Since we are in the process of moving stuff around, I think it is a good
2016-01-26 12:51:02 +00:00
input_parameters.f90
Various improvements to EXX by Ivan (see release-notes)
2017-12-21 17:45:37 +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
modified the names of datasets in the hdf5 charge density file for the case on non collinear magnetic calculation
2017-10-27 12:02:43 +00:00
io_files.f90
Charge density in G-space for "new" I/O format, only by CP (PW coming next)
2017-05-15 07:02:35 +00:00
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
Misc changes for NAG compiler, by Samuel, plus make.depend update
2016-04-06 16:41:55 +00:00
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
Utilities for conversion from crystallographic to celldm parameters and to
2017-06-08 18:48:23 +00:00
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
Two of the too many routines computing the gradient merged into a single one
2018-01-14 18:56:26 +01:00
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
Some #ifdef converted to #if defined
2017-11-29 06:16:32 +00:00
mm_dispersion.f90
Yesterday commit to allow the london_c6(i) = 0.0d0 input specs was
2017-09-27 15:13:05 +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
Misc minor changes; EXX grid printed out
2017-09-03 13:19:06 +00:00
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
__OPENMP => _OPENMP (set by all OpenMP-aware compilers)
2017-10-25 07:32:10 +00:00
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
Just in case: "attr" is always set to something if present
2016-02-03 10:04:32 +00:00
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
Reminder: empty strings are nonstandard in fortran, use ' ', not ''
2016-10-13 11:25:10 +00:00
pw_dot.f90
ifdef preprocessor macro refactoring (Modules)
2016-09-18 19:42:05 +00:00
qeh5_module.f90
added hdf5 reading interfaces for datasets with 2 and 3 dimensions
2017-08-31 14:49:12 +00:00
qes_libs.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
qes_module.f90
the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly
2016-08-30 09:38:41 +00:00
qes_read_module.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
qes_types.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
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
Some #ifdef converted to #if defined
2017-11-29 06:16:32 +00:00
qexsd_input.f90
smearing type label printed in xml output was not exactly what prescribed by the schema
2017-11-15 10:11:25 +00:00
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
Cleanup of the if_pos mess (there were 4 different names for 2 variables)
2017-08-30 13:52:54 +00:00
read_input.f90
PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't
2017-12-10 17:46:21 +00:00
read_namelists.f90
SCDM thresholds slightly changed
2018-01-15 12:20:34 +01:00
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
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done
2017-11-14 12:09:56 +00:00
read_upf_schema.f90
Some cleanup of Modules/upf.f90 and Modules/read_upf_schema.f90
2017-12-20 19:42:17 +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
Replaces iotk with FoX for reading pseudopotentials in xml format.
2017-12-13 13:53:49 +01:00
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
fft_set_nl and fft_set_nlm unified in a single routine. mill is optional output.
2018-01-24 07:31:29 +01:00
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
Since we are in the process of moving stuff around, I think it is a good
2016-01-26 12:51:02 +00:00
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
Since we are in the process of moving stuff around, I think it is a good
2016-01-26 12:51:02 +00:00
tsvdw.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
upf.f90
Minor changes: added standard header and a few comment, removed unused
2017-12-21 09:58:48 +01:00
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.in
Machinery for updated version.f90 simplified; references to obsolete D3 code
2017-09-26 11:24:45 +00:00
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
- adding memory alignment directives to have a performance improvement on Intel architecure (CPU+Network),
2015-02-23 11:14:15 +00:00
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_v2.f90
Most likely harmless out of bounds when writing UPF file with < or > in some character field
2017-08-24 09:09:14 +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
bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
2017-03-03 13:21:49 +00:00
xc_rVV10.f90
"numerical_gradient" in vdW-DF and rVV10 replaced by "fft_gradent_r2r".
2018-01-18 09:50:35 +01:00
xc_vdW_DF.f90
"numerical_gradient" in vdW-DF and rVV10 replaced by "fft_gradent_r2r".
2018-01-18 09:50:35 +01:00
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
once read charge density must be broadcast to all procs
2017-08-20 06:07:21 +00:00
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
make.sys => make.inc. All other codes using make.sys should modify their build
2016-06-25 07:26:50 +00:00
zvscal.f90
Moved here.
2016-03-25 14:43:57 +00:00
329ebb9def