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Makefile
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CP can now read PW data in the DFT+U case without crashing. It's a hack
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2012-02-15 15:32:00 +00:00 |
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atomic_number.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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avrec.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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bachel.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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capital.f90
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There isn't any good reason to keep including f_defs.h in fortran files:
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2009-08-01 13:41:56 +00:00 |
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cryst_to_car.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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date_and_tim.f90
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- date_and_tim moved to flib and used by all code,
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2004-03-28 21:36:28 +00:00 |
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deviatoric.f90
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Fixed-volume variable cell optimization did not work with hexagonal lattices.
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2011-06-21 16:53:36 +00:00 |
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distools.f90
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- small help functions for data distribution collected in a single file
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2009-07-24 12:59:54 +00:00 |
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dost.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dylmr2.f90
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OpenMP improvements for stresses and forces calculations.
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2012-02-18 14:49:55 +00:00 |
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erf.f90
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There isn't any good reason to keep including f_defs.h in fortran files:
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2009-08-01 13:41:56 +00:00 |
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expint.f90
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The large S limit was handled with a simple cutoff in expint
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2011-04-12 13:13:15 +00:00 |
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find_free_unit.f90
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trimcheck and find_free_unit now in flib
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2011-07-04 15:24:48 +00:00 |
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flush_unit.f90
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More preprocessing and installation cleanup (or maybe messup)
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2006-09-29 15:25:53 +00:00 |
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functionals.f90
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Problem fix: hse + lsda was giving NaN in some cases.
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2011-11-21 16:41:56 +00:00 |
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has_xml.f90
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Safe lower bound for string check, or it may crash in phonon (phq_readin, line 488) if fildyn is too short
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2012-02-09 11:30:40 +00:00 |
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iglocal.f90
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Added missing copyright notice
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2005-03-21 14:26:31 +00:00 |
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inpfile.f90
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vim
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2011-06-15 07:17:08 +00:00 |
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int_to_char.f90
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Merge of initial printout between CP and PW: CPV/environment.f90 moved
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2009-11-06 17:28:19 +00:00 |
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invmat.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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invmat_complex.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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latgen.f90
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Added yet another ibrav=-5 : trigonal and 3fold axis along <111>
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2011-08-01 07:34:00 +00:00 |
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linpack.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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lsda_functionals.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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make.depend
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CP can now read PW data in the DFT+U case without crashing. It's a hack
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2012-02-15 15:32:00 +00:00 |
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matches.f90
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when reading a filename as a string, remove inline comments in the input file
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2010-06-18 13:44:05 +00:00 |
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metagga.f90
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Misplaced routines re-placed, Makefiles updated:
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2009-09-04 13:40:13 +00:00 |
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more_functionals.f90
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Added the non-local (nlc) flag to the dft definition. Now PP and dft
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2011-04-27 15:18:18 +00:00 |
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plot_io.f90
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Harmonization of FFT grid variables with CP:
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2010-09-18 16:48:39 +00:00 |
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radial_gradients.f90
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Misplaced routines re-placed, Makefiles updated:
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2009-09-04 13:40:13 +00:00 |
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recips.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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remove_tot_torque.f90
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There isn't any good reason to keep including f_defs.h in fortran files:
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2009-08-01 13:41:56 +00:00 |
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rgen.f90
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rgen.f90 moved from PW/ to flib/. This should solve the problem of circular
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2010-10-20 15:07:31 +00:00 |
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set_hubbard_l.f90
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CP can now read PW data in the DFT+U case without crashing. It's a hack
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2012-02-15 15:32:00 +00:00 |
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simpsn.f90
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Fixes: ld1 test of upf types was not working anymore (same as reason as CP).
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2007-11-21 10:39:48 +00:00 |
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sort.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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sph_bes.f90
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There isn't any good reason to keep including f_defs.h in fortran files:
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2009-08-01 13:41:56 +00:00 |
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sph_dbes.f90
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More spherical bessel cleanup
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2006-07-27 17:06:26 +00:00 |
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test_input_file.f90
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moved test_input_file for testing xml from NEB to flib
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2011-07-04 15:35:18 +00:00 |
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transto.f90
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- more informative error message
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2007-03-01 09:52:12 +00:00 |
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trimcheck.f90
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trimcheck and find_free_unit now in flib
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2011-07-04 15:24:48 +00:00 |
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volume.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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w0gauss.f90
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For a high enough value of n (~about 120 on my system) this function overflows and gives NaN. This should never happen in principle, but can happen in projwfc or similar if the compile
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2012-01-10 17:07:41 +00:00 |
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w1gauss.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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wgauss.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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ylmr2.f90
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Minor cleanup.
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2010-12-29 16:13:41 +00:00 |
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