| .. |
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Makefile
|
Old xml input file, never really used, deleted. To be replaced by direct
|
2017-10-25 15:04:18 +00:00 |
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atom.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
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atomic_number.f90
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Reminder: empty strings are nonstandard in fortran, use ' ', not ''
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2016-10-13 11:25:10 +00:00 |
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autopilot.f90
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More removal of unused variables, or of annoying compiler messages, by SP
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2016-04-14 13:04:19 +00:00 |
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basic_algebra_routines.f90
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Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
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2016-10-05 17:48:02 +00:00 |
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becmod.f90
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dummy cleanup
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2017-01-18 10:50:07 +00:00 |
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bfgs_module.f90
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Forgotten print, added ArXiv reference
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2017-10-04 05:33:56 +00:00 |
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bspline.f90
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A variable declared as "intent(out)" is used before it is assigned a value
|
2016-02-04 07:50:01 +00:00 |
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bz_form.f90
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bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
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2017-03-03 13:21:49 +00:00 |
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capital.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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cell_base.f90
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Utilities for conversion from crystallographic to celldm parameters and to
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2017-06-08 18:48:23 +00:00 |
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check_stop.f90
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Final cleanup of check_stop machinery - only real change in the end:
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2017-08-25 09:51:34 +00:00 |
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command_line_options.f90
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MAJOR restructuring of the FFTXlib library
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2017-08-01 20:31:02 +00:00 |
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compute_dipole.f90
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MAJOR restructuring of the FFTXlib library
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2017-08-01 20:31:02 +00:00 |
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constants.f90
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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
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2016-12-14 14:38:00 +00:00 |
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constraints_module.f90
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More removal of unused variables, or of annoying compiler messages, by SP
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2016-04-14 13:04:19 +00:00 |
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control_flags.f90
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ldftd3 control flag.
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2017-10-13 14:03:37 +00:00 |
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coulomb_vcut.f90
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bug fixed when checking for cell orthogonality;
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2017-01-18 10:57:40 +00:00 |
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cryst_to_car.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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date_and_tim.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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deviatoric.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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dist.f90
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Utilities for conversion from crystallographic to celldm parameters and to
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2017-06-08 18:48:23 +00:00 |
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dylmr2.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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electrons_base.f90
|
Misspell
|
2011-12-23 11:04:21 +00:00 |
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environment.f90
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__OPENMP => _OPENMP (set by all OpenMP-aware compilers)
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2017-10-25 07:32:10 +00:00 |
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erf.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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expint.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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fcp_variables.f90
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Default ESM algorithm set to line minimization (mdiis still under development)
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2017-08-21 15:02:15 +00:00 |
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fd_gradient.f90
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Just in case: ensure that the two arrays are conformant, you never know
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2017-10-23 13:23:38 +00:00 |
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fft_base.f90
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Nonexistent modul deleted
|
2017-08-21 12:07:15 +00:00 |
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fft_custom.f90
|
Nasty EXX bug that showed up only under some obscure circumstances with
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2017-09-07 05:44:28 +00:00 |
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fft_rho.f90
|
- adding rho_g2r with the sum of spin components
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2017-08-20 22:25:13 +00:00 |
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fsockets.f90
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Added interface with PALENQUE. Following the traditional logic (or lack of it)
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2016-08-24 19:54:34 +00:00 |
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funct.f90
|
Misleading error message
|
2017-09-28 16:40:23 +00:00 |
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functionals.f90
|
In the definition of PBE and PBE-like functionals, several constants were
|
2017-07-12 08:26:45 +00:00 |
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generate_function.f90
|
MAJOR restructuring of the FFTXlib library
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2017-08-01 20:31:02 +00:00 |
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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 |
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gth.f90
|
Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano
|
2016-08-19 15:56:23 +00:00 |
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gvecw.f90
|
Module gvecw moved to Modules/; variables for modified kinetic energy merged
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2016-01-13 18:33:08 +00:00 |
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has_xml.f90
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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 |
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inpfile.f90
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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
|
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 |
|
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
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2016-01-20 10:34:27 +00:00 |
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io_base.f90
|
io_base/read_wfc returns on nbnd the number of wave functions which have been actually read. Added a check in read_collected_to_evc if the the number of bands is less than what expected the program stops.
|
2017-10-19 11:29:46 +00:00 |
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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 |
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io_global.f90
|
Trying to figure out how to clean up the considerable mess with units ...
|
2013-02-04 21:42:18 +00:00 |
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ions_base.f90
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Misc changes for NAG compiler, by Samuel, plus make.depend update
|
2016-04-06 16:41:55 +00:00 |
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kernel_table.f90
|
Removal of double "/" at the end of directory names
|
2017-03-13 21:03:55 +00:00 |
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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 |
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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
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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
|
Old xml input file, never really used, deleted. To be replaced by direct
|
2017-10-25 15:04:18 +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 |
|
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
|
Removal of too long lines (Pietro B.) and of tabulators
|
2017-09-14 15:13:08 +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
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +00:00 |
|
mp_exx.f90
|
Misc minor changes; EXX grid printed out
|
2017-09-03 13:19:06 +00:00 |
|
mp_global.f90
|
Misplaced routine closing MPI communicators could cause harmless but annoying
|
2017-09-08 16:31:17 +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
|
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_input.f90
|
modified size of dummy array dummy_kpobj from 0 to 1
|
2017-10-16 11:34:59 +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
|
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
|
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
|
Old xml input file, never really used, deleted. To be replaced by direct
|
2017-10-25 15:04:18 +00:00 |
|
read_namelists.f90
|
Initial version of the localization algorithm for EXX by Ivan Carnimeo
|
2017-08-25 14:36:01 +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
|
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 |
|
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 |
|
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
|
__USE_3D_FFT wasn't working for hybrid functionals (it wasn't properly set
|
2017-08-08 08:46:11 +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
|
MAJOR restructuring of the FFTXlib library
|
2017-08-01 20:31:02 +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
|
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
|
- adding "howmany" parameter to the cfft3d subroutine,
|
2016-08-19 22:55:53 +00:00 |
|
xc_vdW_DF.f90
|
Unscreened hybrid vdW-DF (JCP 146, 234106 (2017), contributed by Per Hyldgaard
|
2017-09-10 16:13:16 +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
|
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 |
6c45539bb4