| .. |
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Makefile
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Updated Makefiles. a) a target name should not coincide with a directory
|
2008-06-18 15:08:53 +00:00 |
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a2fmod.f90
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Missing licence added
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2006-09-20 10:30:36 +00:00 |
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add_bfield.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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add_efield.f90
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- removing modules: pfft pffts para_const
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2008-01-05 19:27:35 +00:00 |
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add_vuspsi.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
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add_vuspsi_nc.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
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addusdens.f90
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Variable tqr moved to control flag and written in the xml file.
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2008-01-06 11:54:52 +00:00 |
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addusforce.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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addusstress.f90
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Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
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allocate_bp_efield.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
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allocate_fft.f90
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New feature, density counter-charge correction (I.Dabo+N.marzari), added.
|
2008-06-11 10:47:40 +00:00 |
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allocate_locpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
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allocate_nlpot.f90
|
c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order
|
2008-06-16 12:08:18 +00:00 |
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allocate_wfc.f90
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Some minor changes in the output:
|
2007-07-10 11:15:31 +00:00 |
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atomic_rho.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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atomic_wfc.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
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average_pp.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
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becmod.f90
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Changes from May 20th reverted as ATLAS libraries have been fixed.
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2008-06-18 16:28:37 +00:00 |
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bp_c_phase.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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bp_calc_btq.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
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bp_qvan3.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
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bp_strings.f90
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Removed a double call to the same routine, the first one of the two being
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2008-01-16 13:36:20 +00:00 |
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buffers.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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c_bands.f90
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New options for Berry's phase electric field.
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2008-06-09 16:43:53 +00:00 |
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c_phase_field.f90
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New options for Berry's phase electric field.
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2008-06-09 16:43:53 +00:00 |
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ccgdiagg.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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cdiagh.f90
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- another fix for PGI bug (that is exploited in contained subrotuines that access
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2008-01-02 11:47:04 +00:00 |
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cdiaghg.f90
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Parallelization of EXX by images replica (the q mesh are distributed over images).
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2008-07-11 12:05:06 +00:00 |
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cegterg.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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cft3.f90
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- simplified call tree for 3d fft driver,
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2007-12-31 11:05:59 +00:00 |
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cft3s.f90
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Since nobody has reported anything: MKL FFT removed. I don't think
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2008-01-03 10:33:00 +00:00 |
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checkallsym.f90
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Subroutine "sgama" split into two pieces, one finding symmetries and the
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2008-06-18 20:32:03 +00:00 |
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checksym.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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clean_pw.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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close_files.f90
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1) no need to write k+G vectors if wavefunctions are not collected
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2007-03-14 09:47:57 +00:00 |
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compute_becsum.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
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compute_dip.f90
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- scatter/gather like subroutines that act on fft grids,
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2008-01-08 09:19:31 +00:00 |
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compute_fes_grads.f90
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lsda was not explicitly initialized in some cases + spelling
|
2007-09-06 11:19:40 +00:00 |
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compute_qdipol.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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compute_qdipol_so.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
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compute_rho.f90
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Fixed stupid error added yesterday
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2007-01-19 12:08:36 +00:00 |
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compute_rho_new.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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compute_scf.f90
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Added a few more comments and references. Fixed another little bug in
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2007-04-10 14:11:12 +00:00 |
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compute_ux.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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coset.f90
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Division by zero without any check: added an error message.
|
2004-05-17 06:27:55 +00:00 |
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cryst_to_car.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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cubicsym.f90
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Changes required by interfacing with new electron-phonon code (Matteo):
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2008-03-11 15:38:23 +00:00 |
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d_matrix.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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data_structure.f90
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- BUG FIX for task group parallelization.
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2008-01-18 14:46:45 +00:00 |
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davcio.f90
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Error message made more explicit
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2008-03-18 21:36:43 +00:00 |
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deriv_drhoc.f90
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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +00:00 |
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diropn.f90
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I/O reduction for non-scf and electric-field calculations.
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2007-02-08 11:59:13 +00:00 |
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divide.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
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divide_class.f90
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Bug fix: problems with D_4 group. (Contributed by M. Lazzeri)
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2007-12-05 16:39:20 +00:00 |
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divide_class_so.f90
|
Bug fix: problems with D_4 group. (Contributed by M. Lazzeri)
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2007-12-05 16:39:20 +00:00 |
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divide_et_impera.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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dndepsilon.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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dndtau_of_k.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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dprojdepsilon.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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dprojdtau.f90
|
- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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dqvan2.f90
|
Symmetric indices of variable qfunc, holding the Q(r) functions in
|
2006-11-03 12:21:28 +00:00 |
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drhoc.f90
|
Old BHS potentials removed everywhere
|
2007-10-16 15:07:42 +00:00 |
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dvloc_of_g.f90
|
Coulombian (1/r) potential was missing the Zv factor
|
2007-11-08 09:29:02 +00:00 |
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dynamics_module.f90
|
Changes required by interfacing with new electron-phonon code (Matteo):
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2008-03-11 15:38:23 +00:00 |
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efermig.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
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efermit.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
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electrons.f90
|
- Added the possibility to perform system relaxation in the presence of
|
2008-07-22 16:59:04 +00:00 |
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eqvect.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
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ewald.f90
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- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
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ewald_dipole.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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exx.f90
|
Parallelization of EXX by images replica (the q mesh are distributed over images).
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2008-07-11 12:05:06 +00:00 |
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exx_loop.f90
|
change to exx working both nimage>1 and nimage=1
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2008-06-19 15:40:53 +00:00 |
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find_group.f90
|
Bug fix: The T_h point group was not identified correctly.
|
2007-01-18 08:21:24 +00:00 |
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force_cc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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force_corr.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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force_ew.f90
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erfc should be defined external, consistently with the rest of the code
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2008-05-13 16:21:48 +00:00 |
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force_hub.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
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force_lc.f90
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- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
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force_us.f90
|
Changes from May 20th reverted as ATLAS libraries have been fixed.
|
2008-06-18 16:28:37 +00:00 |
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forces.f90
|
- Added the possibility to perform system relaxation in the presence of
|
2008-07-22 16:59:04 +00:00 |
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forces_bp_efield.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
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g2_kin.f90
|
calculation of kinetic energy extracted and done in a separate routine;
|
2007-01-31 15:51:32 +00:00 |
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g_psi.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
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g_psi_mod.f90
|
Minor cleanup: v(0) calculated together with v; non_scf routine
|
2007-01-23 17:31:15 +00:00 |
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gen_at_dj.f90
|
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
|
2007-10-23 19:47:26 +00:00 |
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gen_at_dy.f90
|
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
|
2007-10-23 19:47:26 +00:00 |
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gen_us_dj.f90
|
Fixed stupid error in "read_file" that was causing crashes in all
|
2007-10-06 08:23:39 +00:00 |
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gen_us_dy.f90
|
Fixed stupid error in "read_file" that was causing crashes in all
|
2007-10-06 08:23:39 +00:00 |
|
get_locals.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
ggen.f90
|
- simplified call tree for 3d fft driver,
|
2007-12-31 11:05:59 +00:00 |
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gk_sort.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
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gradcorr.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
|
gweights.f90
|
There still some confusion about the meaning of the various energy terms.
|
2006-09-29 13:35:55 +00:00 |
|
h_1psi.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
|
h_epsi_her_apply.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
|
h_epsi_her_set.f90
|
g95 complains for symbol not present in module
|
2008-06-18 12:43:59 +00:00 |
|
h_psi.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
|
h_psi_meta.f90
|
Some cleanup in the various diagonalization routines, h_psi and s_psi.
|
2007-11-22 21:28:22 +00:00 |
|
hexsym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
hinit0.f90
|
init_h is good only to confuse ideas: removed. Added warning in hinit0
|
2008-02-11 13:46:29 +00:00 |
|
hinit1.f90
|
Charge and wavefunction extrapolation simplified
|
2008-02-06 18:17:24 +00:00 |
|
init_at_1.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
init_ns.f90
|
more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
|
init_run.f90
|
changes to the parallelization strategy by Eduardo and inclusion of some
|
2008-06-30 17:13:03 +00:00 |
|
init_us_1.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
|
init_us_2.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
|
init_vloc.f90
|
This is a quite complex check-in, but actually not very much is done. Changelog follows.
|
2008-04-03 15:50:43 +00:00 |
|
input.f90
|
lberry + noncolin not implemented. Introduced a check to stop the pw.x code
|
2008-07-25 08:53:15 +00:00 |
|
interpolate.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
|
inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
|
io_rho_xml.f90
|
There were some inconsistencies in the naimc convention (if any) of the
|
2008-02-19 10:43:39 +00:00 |
|
ions.f90
|
Restart file was saved twice at convergence. C.S.
|
2006-04-13 14:08:06 +00:00 |
|
irrek.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
iweights.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
kpoint_grid.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
|
lchk_tauxk.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
|
make.depend
|
- Added the possibility to perform system relaxation in the presence of
|
2008-07-22 16:59:04 +00:00 |
|
make_pointlists.f90
|
- removing modules: pfft pffts para_const
|
2008-01-05 19:27:35 +00:00 |
|
makov_payne.f90
|
Makov-Payne reference corrected.
|
2008-06-10 14:24:22 +00:00 |
|
memory_report.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
|
mix_pot.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
|
mix_rho.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
mode_group.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
move_ions.f90
|
More NEC fixes from Nathalie: one variable was too long
|
2008-04-23 20:37:01 +00:00 |
|
multable.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
n_plane_waves.f90
|
Fix for very exotic output format problem + minor changes
|
2006-08-24 17:49:26 +00:00 |
|
new_ns.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
newd.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
|
non_scf.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
|
noncol.f90
|
memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
|
2007-10-04 07:44:17 +00:00 |
|
ns_adj.f90
|
more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
|
openfil.f90
|
startingwfc='atomic-safe' was ignored (the variable was 6 characters!)
|
2007-11-16 17:35:48 +00:00 |
|
orthoatwfc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
output_tau.f90
|
*** empty log message ***
|
2008-06-20 12:07:52 +00:00 |
|
para.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
paw_init.f90
|
Last minute fix: precision of radial integrals kicked up a notch,
|
2008-05-13 12:20:15 +00:00 |
|
paw_onecenter.f90
|
Little voodoo change in paw_onecenter to prevent extremely uncommond but
|
2008-07-22 12:41:30 +00:00 |
|
potinit.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
print_clock_pw.f90
|
- poolreduce removed and replaced with mp_sum
|
2008-01-25 00:07:23 +00:00 |
|
print_ks_energies.f90
|
update of several PAW routines.
|
2007-12-11 22:46:03 +00:00 |
|
psymrho.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
psymrho_mag.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
punch.f90
|
Calculation of weights and Fermi energies is extracted from sum_band
|
2007-01-29 10:40:07 +00:00 |
|
pw_restart.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
|
pwcom.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
|
pwscf.f90
|
change to exx working both nimage>1 and nimage=1
|
2008-06-19 15:40:53 +00:00 |
|
qvan2.f90
|
Symmetric indices of variable qfunc, holding the Q(r) functions in
|
2006-11-03 12:21:28 +00:00 |
|
rcgdiagg.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
rdiagh.f90
|
Old parallel subspace diagonalization (with matrix not distributed) removed
|
2007-11-21 20:45:16 +00:00 |
|
rdiaghg.f90
|
*diaghg is now split into three distinct subroutines:
|
2007-11-29 09:03:28 +00:00 |
|
read_conf_from_file.f90
|
Restart from the first scf calculation could fail because the error code
|
2008-04-30 19:10:55 +00:00 |
|
read_file.f90
|
- Added the possibility to perform system relaxation in the presence of
|
2008-07-22 16:59:04 +00:00 |
|
read_pseudo.f90
|
Missing continuation character - come compilers complained
|
2008-07-22 09:09:20 +00:00 |
|
realus.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
|
regterg.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
remove_atomic_rho.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
|
report_mag.f90
|
small bug fix: vaiable m1_loc used for local magnetization was incorrectly
|
2008-04-29 12:28:23 +00:00 |
|
reset_k_points.f90
|
Routine reset_k_points updated. C.S.
|
2007-04-06 15:23:52 +00:00 |
|
restart_from_file.f90
|
Various bugfixes:
|
2008-02-08 14:56:52 +00:00 |
|
restart_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
|
restart_in_ions.f90
|
HWF energy + PAW should work again, better initial becsum.
|
2008-02-07 13:48:46 +00:00 |
|
rgen.f90
|
the following shift of vector dtau
|
2007-01-24 16:50:50 +00:00 |
|
rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
rotate_wfc.f90
|
Some cleanup in diagonalization routines
|
2007-12-06 10:43:21 +00:00 |
|
rotate_wfc_gamma.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
rotate_wfc_k.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
ruotaijk.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
s_1psi.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
|
s_axis_to_ca.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
s_psi.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
|
save_in_cbands.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
|
save_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
|
save_in_ions.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
|
scale_h.f90
|
*** empty log message ***
|
2008-06-20 12:07:52 +00:00 |
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scf_mod.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
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seqopn.f90
|
- change of the dimension of variable nd_nmbr to allow
|
2008-01-19 11:20:06 +00:00 |
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set_defaults_pw.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
|
set_fft_dim.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
set_hubbard_l.f90
|
Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
|
2004-12-09 07:20:57 +00:00 |
|
set_kplusq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
set_kup_and_kdw.f90
|
Updated after last change (nks => nkstot)
|
2007-02-15 16:11:07 +00:00 |
|
set_rhoc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
set_vrs.f90
|
also the scf potential is defined using the scf_type.
|
2007-11-18 20:25:11 +00:00 |
|
setlocal.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
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setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
setup.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
|
setupkpt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sgam_at.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
|
sgam_at_mag.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
|
sgam_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sgama.f90
|
Subroutine "sgama" split into two pieces, one finding symmetries and the
|
2008-06-18 20:32:03 +00:00 |
|
smallg_q.f90
|
nr1,nr2,nr3 not used in smallg_q (Nathalie)
|
2006-11-17 13:33:48 +00:00 |
|
sph_ind.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
spinor.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
startup.f90
|
- processors of the ortho group now can be defined from command line (as for
|
2008-04-06 19:22:13 +00:00 |
|
stop_run.f90
|
Start working on image parallelization for EXX.
|
2008-06-16 14:51:48 +00:00 |
|
stres_cc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
stres_ewa.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
stres_gradcorr.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
stres_har.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
stres_hub.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
|
stres_knl.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
|
stres_loc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
stres_us.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
|
stress.f90
|
Symmetrization of stress actively enforced, this seems to prevent "non-orthogonal
|
2008-06-16 12:14:48 +00:00 |
|
struct_fact.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
sum_band.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
|
sumkg.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
|
sumkt.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
summary.f90
|
"Cartesian", not "Carthesian" !!!!!
|
2008-06-20 08:30:08 +00:00 |
|
symmetrize_at.f90
|
More cleanup from Axel:
|
2006-12-02 17:58:50 +00:00 |
|
symrho.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
|
symrho_mag.f90
|
"Cartesian", not "Carthesian" !!!!!
|
2008-06-20 08:30:08 +00:00 |
|
symscalar.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
symtns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
symvect.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
symz.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
tabd.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
|
transform_becsum_nc.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
|
2007-02-08 12:47:41 +00:00 |
|
transform_becsum_so.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
|
2007-02-08 12:47:41 +00:00 |
|
trntns.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
trnvecc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
trnvect.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
tweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
|
2005-09-14 13:54:24 +00:00 |
|
update_pot.f90
|
- ZGESVD workspace computed by calling ZGESVD itself, this solve
|
2008-04-13 14:29:33 +00:00 |
|
usnldiag.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
|
v_of_rho.f90
|
Previous commit slipped by mistake. Changes to paw_onecenter were required
|
2008-06-06 10:08:19 +00:00 |
|
vcsmd.f90
|
*** empty log message ***
|
2007-06-15 19:02:16 +00:00 |
|
vcsubs.f90
|
Velocity rescaling cleanup. There are different keywords for different
|
2007-03-05 10:38:15 +00:00 |
|
vhpsi.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
vhpsi_nc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
|
vloc_of_g.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
|
vloc_psi.f90
|
- further cleanup to save some memory
|
2008-01-02 18:00:00 +00:00 |
|
w0gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
w1gauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
weights.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
|
2008-01-23 16:53:17 +00:00 |
|
wfcinit.f90
|
Wavefunction extrapolation should work for all cases (not sure about PAW).
|
2007-12-03 13:31:04 +00:00 |
|
wgauss.f90
|
configure updated (only configure.ac had been previously updated).
|
2007-06-20 17:04:47 +00:00 |
|
write_ns.f90
|
LDA+U output less verbose and less confusing (maybe). Minor changes
|
2007-12-11 18:43:23 +00:00 |
|
wsweight.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
8ee1e2d46e