..
Makefile
UtilXlib directory created to contain a library (libutil.a) for
2017-07-26 11:15:20 +00:00
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
Explicit units added to convergence criteria
2017-02-19 09:36:57 +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
Utilities for conversion from crystallographic to celldm parameters and to
2017-06-08 18:48:23 +00:00
check_stop.f90
Re-installed some minor changes to C and timing functions, aimed towards
2017-07-27 17:26:36 +00:00
command_line_options.f90
-npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization
2016-03-24 19:14:59 +00:00
compute_dipole.f90
fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
2017-05-29 10:29:28 +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
1. got rid of unused program_name variable
2016-09-01 12:42:32 +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
environment.f90
changes needed in environment module for hdf5 to work
2017-06-09 15:54:03 +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
New version of ESM, courtesy of Minoru Otani
2015-07-30 11:48:07 +00:00
fd_gradient.f90
fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
2017-05-29 10:29:28 +00:00
fft_base.f90
- no need to keep the instance of smap descriptor in the base library
2016-08-17 22:46:37 +00:00
fft_custom.f90
ifdef preprocessor macro refactoring (Modules)
2016-09-18 19:42:05 +00:00
fft_rho.f90
Charge density is written and read in reciprocal space for PW also. There are
2017-05-16 15:00:18 +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
Attempt to support the SCAN metaGGA functional. Please check!
2017-03-26 14:23:26 +00:00
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
Some improvements (?) to documentation and coding of "average.x"
2017-06-01 08:25:32 +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
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
Variables were missing from namelist in previous commit; minor format change
2017-04-04 15:39:36 +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
The declatations of some hdf5 related variable were placed after execution statements.
2017-06-24 06:59:57 +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
Added TB09 functional, from libxc, courtesy of Eric Germaneau.
2014-07-08 10:57:02 +00:00
libxc_funcs.f90
Added TB09 functional, from libxc, courtesy of Eric Germaneau.
2014-07-08 10:57:02 +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
UtilXlib directory created to contain a library (libutil.a) for
2017-07-26 11:15:20 +00:00
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
metagga.f90
Compilation without libxc was broken
2017-03-27 15:26:16 +00:00
mm_dispersion.f90
Phonons with DFT+D2. May or may not work.
2016-04-02 06:43:47 +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
- adding the possibility to restore "old" band parallelization in CP
2017-03-03 09:09:47 +00:00
mp_diag.f90
- generalization of mp_diag, removing dependencise from the communicator hierarchy,
2016-03-23 06:14:26 +00:00
mp_exx.f90
Hidden and unused switch turning old band parallelization on removed
2017-03-03 17:02:53 +00:00
mp_global.f90
- adding the possibility to restore "old" band parallelization in CP
2017-03-03 09:09:47 +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
New series of communicators, which are orthogonal to the pools (hence the name "orthopools"), each orthopool contain the CPUs with the same rank from all pools
2016-10-25 09:37:19 +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
More removal of unused variables, or of annoying compiler messages, by SP
2016-04-14 13:04:19 +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
the file qeh5_module.f90 can be compiled only with the hdf5 library. The needed preprocessor instruction was missing
2017-06-04 18:09:26 +00:00
qes_libs.f90
lread and lwrite attributes in qes_types are now defined false and set to true only after initialization
2017-03-20 07:46:21 +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_types.f90
FCP output fields are not more printed out when non initialized; as prescribed by the schema tha the Functional is indicated by its short name also in output
2017-06-09 20:49:09 +00:00
qexml.f90
missing error handling in scans of qexml_read_efield. fixed
2017-05-26 10:48:54 +00:00
qexsd.f90
fixed inconsistency spotted with debug flags
2017-06-01 16:11:24 +00:00
qexsd_input.f90
two more fake allocations for passing initialized arguments to qes_libs init routines
2017-04-27 19:14:27 +00:00
qexsd_reader_module.f90
Utilities for conversion from crystallographic to celldm parameters and to
2017-06-08 18:48:23 +00:00
qmmm.f90
fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
2017-05-29 10:29:28 +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
Some compilers (e.g. cray) complain if a structure is passed to a subroutine
2016-02-15 09:39:08 +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
Patches by Dmitry Korotin for Wannier Hamiltonian
2016-09-18 08:59:04 +00:00
read_input.f90
References to mp_global replaced by references to specific modules for
2013-10-07 08:10:00 +00:00
read_namelists.f90
Added missing broadcasts of variables for SCDM localization
2017-06-14 16:16:19 +00:00
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
Added the (undocumented) possibility to read the cutoff from pseudopotential
2015-10-19 19:49:51 +00:00
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
Unneeded PAW initialization for non-PAW atoms could lead to crashes
2014-03-15 14:46:02 +00:00
read_uspp.f90
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
2016-01-20 10:34:27 +00:00
read_xml.f90
More removal of unused/obsolete/unimplemented cards
2014-10-13 10:23:03 +00:00
read_xml_cards.f90
More removal of unused/obsolete/unimplemented cards
2014-10-13 10:23:03 +00:00
read_xml_fields.f90
First of 4 commits adding monopole compensation charge
2016-08-17 09:02:22 +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
New band parallelization for EXX, contributed by Taylor Barnes et al.
2017-02-07 17:39:25 +00:00
recvec_subs.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +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
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
ifdef preprocessor macro refactoring (Modules)
2016-09-18 19:42:05 +00:00
upf.f90
An attempt to make the "error number" less viysible
2012-07-09 15:54:44 +00:00
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
Getting ready for v6.1
2017-02-18 18:37:10 +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
References to mp_global replaced by references to specific modules for
2013-10-07 08:10:00 +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
The ampersand is a reserved character in XML. It must be replaced with the "&" escape sequence to make the upf v2 files readable with all XML libraries and not just iotk.
2017-06-24 07:30:35 +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
- adding "howmany" parameter to the cfft3d subroutine,
2016-08-19 22:55:53 +00:00
xc_vdW_DF.f90
ifdef preprocessor macro refactoring (Modules)
2016-09-18 19:42:05 +00:00
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
Forgotten print was making many tests to fail (binary characters in output)
2017-05-18 14:18:11 +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