| .. |
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Makefile
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Last occurrences of old I/O removed from Modules
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2018-08-20 15:18:34 +02:00 |
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atom.f90
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Atomic grids used to compute integrals limited to rcut=10 everywhere
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2018-03-29 21:41:01 +02:00 |
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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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Implemented switch from CG to Verlet and from Verlet to CG for cp.x, in the autopilot module.
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2018-04-06 16:23:18 +02:00 |
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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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bcast_qes_module.f90
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more changes to add a ppcg option to c_bands.f90 diagonalization
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2018-08-03 04:15:56 +02:00 |
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becmod.f90
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Harmonization of #ifdef's into "#if defined ()"
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2018-04-25 22:56:07 +02:00 |
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bfgs_module.f90
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Harmonization of #ifdef's into "#if defined ()"
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2018-04-25 22:56:07 +02:00 |
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bspline.f90
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A variable declared as "intent(out)" is used before it is assigned a value
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2016-02-04 07:50:01 +00:00 |
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bz_form.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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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
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2016-01-26 12:51:02 +00:00 |
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cell_base.f90
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Added 3 epitaxial constraints option to cell_dofree
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2018-02-06 16:47:56 +01:00 |
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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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Minor cleanup
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2018-02-26 15:12:38 +01:00 |
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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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more changes to add a ppcg option to c_bands.f90 diagonalization
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2018-08-03 04:15:56 +02:00 |
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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
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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
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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
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2016-01-26 12:51:02 +00:00 |
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dist.f90
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Updated and hopefully robust routines extracting celldm/abc parameters and
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2018-06-01 14:19:46 +02:00 |
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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
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2016-01-26 12:51:02 +00:00 |
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electrons_base.f90
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Misspell
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2011-12-23 11:04:21 +00:00 |
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emend_upf.f90
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Check that temporary file is correctly opened when fixing UPF format
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2018-03-25 20:43:44 +02:00 |
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environment.f90
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Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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2018-08-07 19:43:21 +02:00 |
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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
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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
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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
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2017-08-21 12:07:15 +00:00 |
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fft_rho.f90
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Cleanup of core charge calculation
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2018-08-23 14:22:04 +02:00 |
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fox_init_module.f90
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Fox init
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2018-02-26 14:11:13 +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
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Add definition for KLI on funct
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2018-07-18 12:12:18 +02:00 |
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functionals.f90
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Name conflict between XC routine "wigner" and module "wigner" of EPW
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2018-07-02 08:16:49 +02:00 |
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generate_function.f90
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Minor cleanup
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2018-02-26 15:12:38 +01:00 |
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generate_k_along_lines.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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gradutils.f90
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fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well
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2018-05-29 14:27:16 +02:00 |
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gth.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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gvecw.f90
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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
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2016-01-26 12:51:02 +00:00 |
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hdf5_qe.f90
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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
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2017-06-04 17:42:17 +00:00 |
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inpfile.f90
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Upf IO
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2018-02-07 13:09:37 +00:00 |
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input_parameters.f90
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more changes to add a ppcg option to c_bands.f90 diagonalization
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2018-08-03 04:15:56 +02:00 |
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int_to_char.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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invmat.f90
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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
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Starting removal of old I/O of the charge density in real space.
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2018-08-14 16:34:40 +02:00 |
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io_files.f90
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Calculation of atomic rho in reciprocal space extracted from routine atomic_rho
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2018-08-16 16:29:04 +02:00 |
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io_global.f90
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Trying to figure out how to clean up the considerable mess with units ...
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2013-02-04 21:42:18 +00:00 |
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ions_base.f90
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Change threading scheme in newdxx_g.
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2018-06-12 21:56:27 -05:00 |
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kernel_table.f90
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Removal of double "/" at the end of directory names
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2017-03-13 21:03:55 +00:00 |
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kind.f90
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More standardization to the "Quantum ESPRESSO" form
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2009-08-01 20:50:09 +00:00 |
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latgen.f90
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Threshold for recognizing a Bravais lattice slightly increased
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2018-06-13 22:37:39 +02:00 |
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libxc.f90
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Module in libxc_funcs.f90 wasn't apparently used anywhere
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2017-11-26 21:47:41 +00:00 |
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linpack.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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lsda_functionals.f90
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In the definition of PBE and PBE-like functionals, several constants were
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2017-07-12 08:26:45 +00:00 |
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make.depend
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More Makefile cleanup: targets pwlibs, phlibs added in order to avoid much
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2018-08-21 17:14:04 +02:00 |
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matches.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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mdiis.f90
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Fixes and extensions to ESM, by Minoru. To be completed: compiles and works
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2017-08-19 12:59:26 +00:00 |
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metagga.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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mm_dispersion.f90
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DFT-D3 wasn't working with NEB due to missing deallocation. Cleanup: api.f90
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2018-05-09 12:40:22 +02:00 |
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more_functionals.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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mp_bands.f90
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removal of unused subroutines in Modules/mp_bands.f90
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2017-12-24 00:47:54 +01:00 |
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mp_exx.f90
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State machine and memory cleaning in vexx_gamma.
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2018-06-17 16:05:07 -05:00 |
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mp_global.f90
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export_gstart_2_* and set_mpi_comm_4_* moved to LAXLIB
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2018-08-05 16:52:11 +02:00 |
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mp_images.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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mp_pools.f90
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Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized.
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2017-08-24 14:55:40 +00:00 |
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mp_wave.f90
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reverts changes in splitwf of Modules/mp_wave.f90
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2018-08-06 13:04:42 +02:00 |
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mp_world.f90
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fixing compilation for gfortran 4.4.8 and older
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2018-04-17 16:23:49 +02:00 |
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noncol.f90
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- moving modules from PW to Modules in order to be used
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2012-07-26 15:35:10 +00:00 |
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open_close_input_file.f90
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Beginning of iotk removal from modules. Routines save_print_counter and
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2018-08-11 09:10:55 +02:00 |
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parameters.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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parser.f90
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Last occurrence of __XLF removed
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2016-10-03 09:44:13 +00:00 |
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paw_variables.f90
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PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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2010-05-23 11:50:22 +00:00 |
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plot_io.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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plugin_arguments.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
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plugin_flags.f90
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added use_environ to plugin flags and arguments
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2014-02-24 16:40:55 +00:00 |
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plugin_variables.f90
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missing PUBLIC statement for variable plugin_etot
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2014-02-27 11:34:09 +00:00 |
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pseudo_types.f90
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Squashed commit of the following:
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2018-01-25 19:06:59 +01:00 |
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pw_dot.f90
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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +00:00 |
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qeh5_module.f90
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fix strange bug of qeh5 with pgi+Mlarge_arrays
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2018-08-08 14:55:43 +02:00 |
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qes_libs.f90
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few additions to pw xml schema and other fixes
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2018-08-23 11:01:17 +02:00 |
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qes_read_module.f90
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few additions to pw xml schema and other fixes
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2018-08-23 11:01:17 +02:00 |
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qes_types.f90
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few additions to pw xml schema and other fixes
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2018-08-23 11:01:17 +02:00 |
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qexsd.f90
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invert order of real_space_beta and real_space_q
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2018-08-28 13:43:52 +02:00 |
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qexsd_input.f90
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Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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2018-08-07 19:43:21 +02:00 |
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qmmm.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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radial_gradients.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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radial_grids.f90
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Minor change enabling quick-and-dirty memory printout for Modules/ as well
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2017-11-29 15:37:33 +00:00 |
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random_numbers.f90
|
using normal random numbers from random_numbers instad of redoing them in place
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2017-03-22 16:04:01 +00:00 |
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read_cards.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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read_input.f90
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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 |
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read_namelists.f90
|
more changes to add a ppcg option to c_bands.f90 diagonalization
|
2018-08-03 04:15:56 +02:00 |
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read_ncpp.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
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read_pseudo.f90
|
Additional comma in write - some comilers may not like it
|
2018-05-12 18:46:29 +02:00 |
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read_upf_schema.f90
|
Fix read write upf
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2018-08-06 12:31:09 +00:00 |
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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
|
Fix read write upf
|
2018-08-06 12:31:09 +00:00 |
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read_uspp.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
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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 |
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recvec.f90
|
Second step in G-vector generation reordering: subroutine "ggen" split into
|
2018-01-04 11:42:42 +01:00 |
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recvec_subs.f90
|
fixed a bug in new ggens soubroutine
|
2018-05-11 10:54:13 -05:00 |
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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 |
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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 |
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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
|
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
|
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 |
|
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 |
dd533d9363