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Makefile
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merge fix
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2019-04-01 12:21:59 +02:00 |
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add_shift_cc.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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add_shift_lc.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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add_shift_us.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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addusdens1d.f90
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Cleanup of average.x: removal of useless and dangerous calls, replacement
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2019-03-29 14:13:26 +01:00 |
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atomic_wfc_nc_proj.f90
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Bug in projwfc.x for noncolinear case: recent indexing change from igk to
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2016-04-27 17:12:25 +00:00 |
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average.f90
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Added information on output file format
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2019-05-16 15:51:00 +02:00 |
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bands.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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benchmark_libxc.f90
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benchmark_libxc test program updated with GGA derivatives
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2019-09-10 16:31:31 +01:00 |
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bgw2pw.f90.orig
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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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chdens_bspline.f90
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Cleanup of options for obsolete plotting programs: contour.x (unknown)
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2018-07-17 17:23:25 +02:00 |
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chdens_module.f90
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Check was incorrectly flagging one exotic case as not allowed
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2018-08-24 15:30:55 +02:00 |
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compute_ppsi.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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compute_sigma_avg.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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cube.f90
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Minor changes: cleanup of confusing and misleading comments, write a more
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2017-01-05 13:53:11 +00:00 |
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d_matrix_nc.f90
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The check on symmetry done in the various d_matrix routines is a little bit
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2019-04-17 09:21:04 +02:00 |
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d_matrix_so.f90
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The check on symmetry done in the various d_matrix routines is a little bit
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2019-04-17 09:21:04 +02:00 |
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do_initial_state.f90
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nl indexes now in fft type
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2017-12-24 16:13:57 +01:00 |
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do_shift_ew.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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dos.f90
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DOS calculation wasn't honoring "bz_sum='smearing'" if the nscf calculation
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2019-06-19 17:19:04 +02:00 |
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dosg.f90
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…
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elf.f90
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merge develop with rho_updw_mz
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2019-01-14 11:40:47 +01:00 |
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epsilon.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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fermi_proj.f90
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Well, no, optional variables cannot be used in this case
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2019-02-06 14:28:47 +01:00 |
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fermi_velocity.f90
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Well, no, optional variables cannot be used in this case
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2019-02-06 14:28:47 +01:00 |
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fermisurface.f90
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[skip-CI] Overlooked in previous commit
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2019-02-06 16:01:30 +01:00 |
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fermisurfer_common.f90
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Incorrect factor multiplying Fermi velocity
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2017-12-09 17:46:20 +00:00 |
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ggen1d.f90
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…
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initial_state.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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local_dos.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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local_dos1d.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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local_dos_mag.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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make.depend
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More I/O cleanup (or messup)
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2019-08-12 12:39:12 +02:00 |
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molecularpdos.f90
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Format f7.3 used in printing DOS(E) and PDOS(E) fails if E<-100 eV, increased
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2019-02-20 17:12:18 +01:00 |
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open_grid.f90
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More I/O cleanup (or messup)
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2019-08-12 12:39:12 +02:00 |
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openfil_pp.f90
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twfcollect variable deleted. It is still mentioned here and there, still written
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2019-01-26 18:26:16 +01:00 |
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partialdos.f90
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Format f7.3 used in printing DOS(E) and PDOS(E) fails if E<-100 eV, increased
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2019-02-20 17:12:18 +01:00 |
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paw_postproc.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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pawplot.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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plan_avg.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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plotband.f90
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backslash is char(92)
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2019-04-12 11:05:23 +08:00 |
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plotproj.f90
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PRINT transformed in WRITE
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2015-09-28 21:19:09 +00:00 |
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plotrho.f90
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Obsolete __ESSL preprocessing flag removed (there are no more IBM AIX machines
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2016-04-25 20:05:24 +00:00 |
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poormanwannier.f90
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Cleanup: init_us_1
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2019-05-30 19:54:44 +00:00 |
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postproc.f90
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Re-initialization of pseudopotentials, g vectors, FFT, charge density,
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2019-05-17 16:06:48 +02:00 |
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ppacf.f90
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init_xc removed except in funct.f90 and other adjustments
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2019-06-10 16:00:23 +00:00 |
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projections_mod.f90
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Guess labels for atomic states if not found in UPF file (may happen
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2017-10-12 07:27:21 +00:00 |
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projwfc.f90
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- LAXlib made independent from other module
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2019-08-07 14:27:02 +02:00 |
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projwfc_box.f90
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Format f7.3 used in printing DOS(E) and PDOS(E) fails if E<-100 eV, increased
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2019-02-20 17:12:18 +01:00 |
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punch_plot.f90
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Minor documentation updates and source cleanup
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2019-07-09 17:32:45 +02:00 |
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pw2bgw.f90
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Variable "ftau" (fractional translations in FFT grid units) is a source
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2019-04-08 21:19:02 +02:00 |
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pw2critic.f90
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do not multiply the at by alat in pw2critic.x
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2019-09-10 17:27:58 +01:00 |
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pw2gw.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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pw2wannier90.f90
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Adding support for SCDM with spinor wavefunctions
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2019-07-11 14:03:41 +02:00 |
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pw_export.f90
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Cleanup: init_us_1
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2019-05-30 19:54:44 +00:00 |
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smallgk.f90
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Removal of ftau (almost) completed
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2019-04-09 18:29:13 +02:00 |
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stm.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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stop_pp.f90
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twfcollect variable deleted. It is still mentioned here and there, still written
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2019-01-26 18:26:16 +01:00 |
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sum_band_kin.f90
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Removal of unused variables and options, make.depend updated
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2019-04-21 21:03:32 +02:00 |
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sumpdos.f90
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Changes by Guido Fratesi to sumpdos.f90
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2016-04-07 20:12:54 +00:00 |
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sym_band.f90
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Removal of unused variables and options, make.depend updated
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2019-04-21 21:03:32 +02:00 |
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vasp_read_chgcar_mod.f90
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Updated PPACF so that it works with QE V6.4
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2019-04-20 17:17:42 +00:00 |
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vasp_xml_module.f90
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More I/O cleanup (or messup)
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2019-08-12 12:39:12 +02:00 |
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wannier_ham.f90
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Cleanup: init_us_1
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2019-05-30 19:54:44 +00:00 |
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wannier_plot.f90
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Cleanup: init_us_1
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2019-05-30 19:54:44 +00:00 |
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wfck2r.f90
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Subspace size for Davidson diagonalization in phonon code reverted to 4:
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2019-08-09 08:44:38 +02:00 |
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work_function.f90
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ifdef preprocessor macro refactoring (PP)
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2016-09-17 14:35:00 +00:00 |
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write_hamiltonians.f90
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More input_paraneters removal
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2019-07-15 18:29:50 +02:00 |
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write_io_header.f90
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More projwfc cleanup: routines calculating partial DOSes and printing
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2013-05-25 08:32:34 +00:00 |
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write_p_avg.f90
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Rename module wavefunctions_module to wavefunctions
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2018-07-12 16:11:48 +02:00 |
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write_proj.f90
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Some more fixes for I/O in Windows
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2018-05-27 19:34:55 +02:00 |
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xc_vdW_scale_mod.f90
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master updated
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2019-05-08 12:08:43 +02:00 |
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xctest.f90
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init_xc removed and some clean-up
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2019-06-25 14:44:26 +02:00 |
684c8a4dad