| .. |
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Makefile
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More references to removed files
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2009-07-23 12:18:36 +00:00 |
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a2fmod.f90
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Fixed side effect of yesterdays's changes: neb was no longer working.
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2008-09-02 08:24:49 +00:00 |
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add_bfield.f90
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- syntax error fixed, please check!
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2008-08-26 08:26:14 +00:00 |
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add_efield.f90
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correction of a bug introduced with the new treatment of dipolar correction
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2009-06-27 20:45:51 +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
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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
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2007-12-05 14:14:12 +00:00 |
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addusdens.f90
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Futher comments and cleanup.
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2009-02-12 09:08:46 +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
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2007-11-22 14:23:04 +00:00 |
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allocate_bp_efield.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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allocate_fft.f90
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New feature, density counter-charge correction (I.Dabo+N.marzari), added.
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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):
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2004-06-25 17:25:37 +00:00 |
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allocate_nlpot.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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allocate_wfc.f90
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new files and modifications needed to extract a TB hamiltonian in order to
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2009-02-12 08:07:11 +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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Problem fix: the Berry phase routine did not support the US PPs and
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2008-07-31 14:10:35 +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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Tabulators replaced by white spaces (they confuse some compilers).
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2009-02-17 14:51:24 +00:00 |
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c_bands.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +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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Obscure error messages slightly clarified
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2008-07-31 15:59:22 +00:00 |
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cdiaghg.f90
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- cleanup of scalapack and other linear algebra subroutines
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2008-12-08 12:55:54 +00:00 |
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cegterg.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +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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Minor cleanup in fft. The special case of 3-dimensional "stick" FFT
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2009-07-24 16:03:57 +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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new files and modifications needed to extract a TB hamiltonian in order to
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2009-02-12 08:07:11 +00:00 |
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close_files.f90
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new files and modifications needed to extract a TB hamiltonian in order to
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2009-02-12 08:07:11 +00:00 |
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compute_becsum.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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compute_dip.f90
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definition of volume element corrected
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2009-07-18 19:06:24 +00:00 |
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compute_fes_grads.f90
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name redirection in moduli should be avoided unless strictly necessary
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2008-09-05 17:11:25 +00:00 |
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compute_qdipol.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +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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name redirection in moduli should be avoided unless strictly necessary
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2008-09-05 17:11:25 +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.
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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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Small change.
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2008-09-24 13:14:14 +00:00 |
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d_matrix.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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data_structure.f90
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format increased to deal with > 1000 processors
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2009-07-16 06:26:03 +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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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +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: yet another problem with D_2h.
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2009-01-30 09:14:51 +00:00 |
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divide_class_so.f90
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Dimmok -> Dimmock ; better message, repeated only once, when fractional
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2009-07-10 12:57:37 +00:00 |
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divide_et_impera.f90
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Some minor phonon cleanup
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2008-09-01 16:37:50 +00:00 |
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dqvan2.f90
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- workaround for a weird IBM xlf bug
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2009-07-09 16:22:41 +00:00 |
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drhoc.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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dvloc_of_g.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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dynamics_module.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
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efermig.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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efermit.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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electrons.f90
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Tabulators and unused variables removed
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2009-07-09 16:07:21 +00:00 |
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eqvect.f90
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Misc cleanup of symmetries
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2008-05-26 17:56:20 +00:00 |
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ewald.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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ewald_dipole.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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exx.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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exx_loop.f90
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Added missing call to setup(). (D.C.)
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2008-10-02 19:50:03 +00:00 |
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find_group.f90
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Bug fix: The T_h point group was not identified correctly.
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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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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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force_hub.f90
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Forces and stresses for LDA+U in the Gamma case are implemented.
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2009-04-15 07:10:31 +00:00 |
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force_lc.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_us.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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forces.f90
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Tabulators and unused variables removed
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2009-07-09 16:07:21 +00:00 |
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forces_bp_efield.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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g2_kin.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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g_psi.f90
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More merge of noncolinear stuff
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2007-01-21 20:09:10 +00:00 |
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g_psi_mod.f90
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Minor cleanup: v(0) calculated together with v; non_scf routine
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2007-01-23 17:31:15 +00:00 |
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gen_at_dj.f90
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More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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2007-10-23 19:47:26 +00:00 |
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gen_at_dy.f90
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More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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2007-10-23 19:47:26 +00:00 |
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gen_us_dj.f90
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Missing deallocation when spline_ps is true.
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2009-01-30 14:41:13 +00:00 |
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gen_us_dy.f90
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Missing deallocation when spline_ps is true.
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2009-01-30 14:41:13 +00:00 |
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get_locals.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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ggen.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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gk_sort.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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gradcorr.f90
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- OpenMP parallelization, no fortran lines have been changed,
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2009-07-19 21:10:32 +00:00 |
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gweights.f90
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There still some confusion about the meaning of the various energy terms.
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2006-09-29 13:35:55 +00:00 |
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h_1psi.f90
|
This is the first iteration in trying to implement a real space treatment of
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2009-04-02 16:05:09 +00:00 |
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h_epsi_her_apply.f90
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New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
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h_epsi_her_set.f90
|
g95 complains for symbol not present in module
|
2008-06-18 12:43:59 +00:00 |
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h_psi.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
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h_psi_meta.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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hexsym.f90
|
1) One further grid optimiziation.
|
2008-11-03 08:40:14 +00:00 |
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hinit0.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
|
hinit1.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
|
init_at_1.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +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
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
input.f90
|
Yet another input option: remove symmetries with fractional translations
|
2009-06-19 13:40:43 +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
|
Check when reading or writing "occup" and "paw" files were not parallel-safe
|
2009-03-31 19:09:55 +00:00 |
|
ions.f90
|
Restart file was saved twice at convergence. C.S.
|
2006-04-13 14:08:06 +00:00 |
|
irrek.f90
|
More minor cleanup
|
2008-09-02 14:32:48 +00:00 |
|
iweights.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
|
kpoint_grid.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
lchk_tauxk.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
|
make.depend
|
Minor changes, make.depend updated
|
2009-07-03 18:11:20 +00:00 |
|
make_pointlists.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
makov_payne.f90
|
Makov-Payne reference corrected.
|
2008-06-10 14:24:22 +00:00 |
|
memory_report.f90
|
More phonon symmetry simplification
|
2008-09-03 16:39:50 +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
|
Fixed subroutine name in call to errore
|
2009-07-21 09:03:50 +00:00 |
|
move_ions.f90
|
No need to reprint the cell in fixed cell relax when convergence is reached
|
2009-05-14 13:18:59 +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
|
- OpenMP parallelization
|
2009-05-24 17:33:58 +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
|
Cleanup of the phonon code. In the noncollinear case, the spin
|
2009-02-04 17:18:31 +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
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
|
ortho_wfc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
orthoatwfc.f90
|
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
|
2009-02-17 11:43:48 +00:00 |
|
output_tau.f90
|
Minor cleanups
|
2008-08-28 12:03:58 +00:00 |
|
para.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
|
paw_init.f90
|
- new way of distributing data...
|
2009-07-24 13:31:47 +00:00 |
|
paw_onecenter.f90
|
- added support for vector XC drivers
|
2009-07-26 19:05:44 +00:00 |
|
potinit.f90
|
Minor changes, make.depend updated
|
2009-07-03 18:11:20 +00:00 |
|
print_clock_pw.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
|
print_ks_energies.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
pw_restart.f90
|
Minor change suggested by AF: file data-file.xml is not deleted but renamed
|
2009-06-11 06:25:11 +00:00 |
|
pwcom.f90
|
Added DFT-D, i.e. plus semiempirical dispersions (courtesy of Daniel Forrer)
|
2009-06-14 19:05:55 +00:00 |
|
pwscf.f90
|
#ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled
|
2009-03-25 15:11:41 +00:00 |
|
qvan2.f90
|
- bug fix, OpenMP parallelization
|
2009-06-17 14:28:38 +00:00 |
|
rcgdiagg.f90
|
h_psi in the Gamma case used to force the input psi(G=0) to be real, in order
|
2009-02-16 14:56:23 +00:00 |
|
rdiagh.f90
|
Obscure error messages slightly clarified
|
2008-07-31 15:59:22 +00:00 |
|
rdiaghg.f90
|
- cleanup of scalapack and other linear algebra subroutines
|
2008-12-08 12:55:54 +00:00 |
|
read_conf_from_file.f90
|
My previous change to read atomic positions from file in a non-scf calculation
|
2009-03-30 15:38:17 +00:00 |
|
read_file.f90
|
Added support for reading and writing real_space and tqr control flags (
|
2009-04-08 13:24:41 +00:00 |
|
read_pseudo.f90
|
Less alarmistic message when atomic wavefunction are renormalized.
|
2009-02-09 16:58:31 +00:00 |
|
realus.f90
|
augmentation charges in real space (tqr=.true.) and k-point
|
2009-07-27 16:51:24 +00:00 |
|
regterg.f90
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +00:00 |
|
remove_atomic_rho.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
report_mag.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
reset_k_points.f90
|
Minor cleanup: replicated piece of code removed
|
2008-08-31 08:24:26 +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
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +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
|
This is the first iteration in trying to implement a real space treatment of
|
2009-04-02 16:05:09 +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
|
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
|
2009-02-17 11:43:48 +00:00 |
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save_in_cbands.f90
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Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
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save_in_electrons.f90
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Added some "restart" capability in the EXX part
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2008-06-10 14:03:23 +00:00 |
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save_in_ions.f90
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Added some "restart" capability in the EXX part
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2008-06-10 14:03:23 +00:00 |
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scale_h.f90
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*** empty log message ***
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2008-06-20 12:07:52 +00:00 |
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scf_mod.f90
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Reformulation of the dipole and macroscopic electric field treatment in slab
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2009-06-25 14:06:04 +00:00 |
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seqopn.f90
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- change of the dimension of variable nd_nmbr to allow
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2008-01-19 11:20:06 +00:00 |
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set_fft_dim.f90
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References to brilz replaced everywhere by cell_base.
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2004-04-02 10:30:15 +00:00 |
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set_hubbard_l.f90
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default value for localized orbital occupation number and angular momentum defined
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2009-06-25 13:33:38 +00:00 |
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set_kplusq.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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set_kup_and_kdw.f90
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Updated after last change (nks => nkstot)
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2007-02-15 16:11:07 +00:00 |
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set_rhoc.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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set_vrs.f90
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also the scf potential is defined using the scf_type.
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2007-11-18 20:25:11 +00:00 |
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setlocal.f90
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Fixed a big that prevented relax calculation with sawtooth potential from
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2008-08-28 12:09:48 +00:00 |
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setqf.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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setup.f90
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Added check for unimplemented case: exact exchange/hybrids + USPP/PAW
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2009-06-25 10:16:28 +00:00 |
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setupkpt.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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sgam_at.f90
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Dimmok -> Dimmock ; better message, repeated only once, when fractional
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2009-07-10 12:57:37 +00:00 |
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sgam_at_mag.f90
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Misc cleanup of symmetries
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2008-05-26 17:56:20 +00:00 |
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sgama.f90
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Yet another input option: remove symmetries with fractional translations
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2009-06-19 13:40:43 +00:00 |
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sph_ind.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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spinor.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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startup.f90
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- when OpenMP parallelism is used print out the total number
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2009-06-14 19:27:09 +00:00 |
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stop_run.f90
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In the NEB and other path calculations, the restart files are not saved in
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2009-06-18 08:38:21 +00:00 |
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stres_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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stres_ewa.f90
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There can be conflicts between the erf and erfc in QE and those provided
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2009-07-08 10:29:32 +00:00 |
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stres_gradcorr.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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stres_har.f90
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Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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stres_hub.f90
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Forces and stresses for LDA+U in the Gamma case are implemented.
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2009-04-15 07:10:31 +00:00 |
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stres_knl.f90
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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
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stres_loc.f90
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Cleanup of the phonon code. In the noncollinear case, the spin
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2009-02-04 17:18:31 +00:00 |
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stres_us.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
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2007-12-05 14:14:12 +00:00 |
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stress.f90
|
Minor cleanup in fft. The special case of 3-dimensional "stick" FFT
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2009-07-24 16:03:57 +00:00 |
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struct_fact.f90
|
More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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sum_band.f90
|
augmentation charges in real space (tqr=.true.) and k-point
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2009-07-27 16:51:24 +00:00 |
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sumkg.f90
|
- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
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sumkt.f90
|
More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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summary.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
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2009-02-25 15:58:53 +00:00 |
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symme.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
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symmetrize_at.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
symrho.f90
|
EXX minor cleanup and parallel implementation
|
2005-12-09 13:08:33 +00:00 |
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symrho_mag.f90
|
Common "symme" moved to a separate file; some cleanup. Symmetries of the
|
2008-08-22 15:53:34 +00:00 |
|
symscalar.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
default value for localized orbital occupation number and angular momentum defined
|
2009-06-25 13:33:38 +00:00 |
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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
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +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
|
augmentation charges in real space (tqr=.true.) and k-point
|
2009-07-27 16:51:24 +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
|
- further OpenMP parallelization, no fortran lines have been changed,
|
2009-07-19 21:08:58 +00:00 |
|
vcsmd.f90
|
*** empty log message ***
|
2007-06-15 19:02:16 +00:00 |
|
vcsubs.f90
|
Modified algorithm by SdG implemented by default instead of the original
|
2009-07-03 18:08:30 +00:00 |
|
vhpsi.f90
|
Forces and stresses for LDA+U in the Gamma case are implemented.
|
2009-04-15 07:10:31 +00:00 |
|
vloc_of_g.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +00:00 |
|
vloc_psi.f90
|
- bug fix in the task_group source lines,
|
2009-04-14 14:54:45 +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 |
|
wannier_check.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
|
wannier_clean.f90
|
new files and modifications needed to extract a TB hamiltonian in order to
|
2009-02-12 08:07:11 +00:00 |
|
wannier_enrg.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
|
wannier_init.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
|
wannier_occ.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
|
wannier_proj.f90
|
Tabulators replaced by white spaces (they confuse some compilers).
|
2009-02-17 14:51:24 +00:00 |
|
weights.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
wfcinit.f90
|
Other routines with unused variables, and removed old unused routines.
|
2009-02-25 16:51:30 +00:00 |
|
wgauss.f90
|
There can be conflicts between the erf and erfc in QE and those provided
|
2009-07-08 10:29:32 +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
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
ac8e7c2103