| .. |
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Makefile
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Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
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2007-03-18 19:24:56 +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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Missing licence added
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2006-09-20 10:30:36 +00:00 |
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add_efield.f90
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Bug fix: in some cases the electric field correction to the energy was wrong.
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2006-10-24 08:25:58 +00:00 |
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add_vuspsi.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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add_vuspsi_nc.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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addusdens.f90
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Further clean up of realus module. qsave array is now stored as a 1-dim array to
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2006-10-06 14:08:36 +00:00 |
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addusforce.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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addusstress.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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allocate_fft.f90
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Two meta-gga variables were not deallocated at the end of the run
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2007-02-16 13:42:48 +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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Splines are disabled by default, but now they are
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2007-01-25 11:42:52 +00:00 |
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allocate_wfc.f90
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Minor cleanup
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2007-01-24 17:22:38 +00:00 |
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atomic_rho.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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atomic_wfc.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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atomic_wfc_nc.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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average_pp.f90
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j-average of KB pseudo was not implemented in read_file.
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2006-09-13 14:38:46 +00:00 |
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becmod.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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bp_c_phase.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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bp_calc_btq.f90
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Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
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2007-03-18 19:24:56 +00:00 |
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bp_qvan3.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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bp_radin.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
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bp_strings.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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bp_ylm_q.f
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out-of-bound error in Berry Phase calculation
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2004-01-14 20:14:07 +00:00 |
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buffers.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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c_bands.f90
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Minor cleanup. C.S.
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2007-03-15 02:27:04 +00:00 |
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c_phase_field.f90
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Added support for electric field in general not orthorombic cells
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2007-03-13 23:32:15 +00:00 |
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ccalbec.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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ccalbec_nc.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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ccgdiagg.f90
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Changement to the treatment of the Berry's phase electric
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2006-12-15 23:18:19 +00:00 |
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cdiagh.f90
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Added parallel routines for matrix-matrix, and matrix-vector multiplications and
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2006-08-08 21:14:26 +00:00 |
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cdiaghg.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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cegterg.f90
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Printout of allocated memory added, warning message about non converged
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2007-02-16 14:57:29 +00:00 |
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cft3.f90
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Added __USE_3D_FFT option for testing purposes. In serial execution, it
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2006-02-21 16:15:32 +00:00 |
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cft3s.f90
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Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
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2006-06-23 15:47:59 +00:00 |
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cgramg1.f90
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cgramg1, used in DIIS, had been erroneously removed. Some loaders were
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2007-01-30 10:28:07 +00:00 |
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checkallsym.f90
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When checkallsym finds that the symmetry is lower than the original one
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2006-10-02 09:37:35 +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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cinitcgg.f90
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Initialization of wave functions simplified. A routine that produces
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2007-01-13 17:37:47 +00:00 |
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clean_pw.f90
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Two meta-gga variables were not deallocated at the end of the run
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2007-02-16 13:42:48 +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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complex_diis_module.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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compute_dip.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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compute_fes_grads.f90
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Fixed a problem introduced by recent changes to divide_et_impera. C.S.
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2007-03-15 14:16:15 +00:00 |
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compute_qdipol.f90
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Added a routine that writes on file the matrix elements of the p operator.
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2006-12-06 10:39:16 +00:00 |
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compute_qdipol_so.f90
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Added a routine that writes on file the matrix elements of the p operator.
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2006-12-06 10:39:16 +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_scf.f90
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NEB and SMD were broken by recent changes to divide_et_impera. Fixed. C.S.
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2007-03-15 02:25:40 +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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The names of two symmetry operations were wrong. (Contributed by R. Mazzarello)
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2005-11-15 16:52:08 +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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More phonon-with-pool problems
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2007-02-19 11:16:43 +00:00 |
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davcio.f90
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Fixed a minor bug in one of the error messages. C.S.
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2006-04-01 22:27:38 +00:00 |
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deriv_drhoc.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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diis_base.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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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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If lgamma=.true., find_mode_sym writes a label to identify
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2007-02-24 14:51:00 +00:00 |
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divide_class_so.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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divide_et_impera.f90
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Pool/k-points minor cleanup:
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2007-02-15 15:05:01 +00:00 |
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dndepsilon.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +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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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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dprojdtau.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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dqvan2.f90
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Symmetric indices of variable qfunc, holding the Q(r) functions in
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2006-11-03 12:21:28 +00:00 |
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drhoc.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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dvloc_of_g.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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dynamics_module.f90
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Velocity rescaling cleanup. There are different keywords for different
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2007-03-05 10:38:15 +00:00 |
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efermig.f90
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13.6058 => rytoev
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2006-06-16 10:29:09 +00:00 |
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efermit.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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electrons.f90
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Added keyword (assume_isolated) to enable the direct calculation of Makov-Payne
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2007-03-12 13:50:45 +00:00 |
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eqvect.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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error_handler.f90
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module allocate, calls to mallocate, mfree removed
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2003-02-07 16:04:36 +00:00 |
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ewald.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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ewald_dipole.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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exx.f90
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io_files repeated in ONLY list (D.C.)
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2007-02-21 14:42:24 +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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Fixed a bug in nlcc contribution to force and stress introduced by the recent
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2006-07-26 18:24:36 +00:00 |
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force_corr.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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force_ew.f90
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the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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force_hub.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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force_lc.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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force_us.f90
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Added possibility (not yet activated) of keeping wavefunctions in memory.
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2007-02-21 13:01:31 +00:00 |
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forces.f90
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Termination due to the SCF correction needs some work. BFGS has to pull
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2006-11-16 00:44:50 +00:00 |
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g2_kin.f90
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calculation of kinetic energy extracted and done in a separate routine;
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2007-01-31 15:51:32 +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 patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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gen_at_dy.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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gen_us_dj.f90
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Splines are disabled by default, but now they are
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2007-01-25 11:42:52 +00:00 |
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gen_us_dy.f90
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Splines are disabled by default, but now they are
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2007-01-25 11:42:52 +00:00 |
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get_locals.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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ggen.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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gk_sort.f90
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index igk_l2g, used only in pw_restart, is now local to that module
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2006-08-28 16:56:41 +00:00 |
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gradcorr.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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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
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Some more cleanup of the noncolinear case
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2006-11-29 08:40:05 +00:00 |
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h_epsi_her_apply.f90
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Two meta-gga variables were not deallocated at the end of the run
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2007-02-16 13:42:48 +00:00 |
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h_epsi_her_set.f90
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Added support for electric field in general not orthorombic cells
|
2007-03-13 23:32:15 +00:00 |
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h_psi.f90
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The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
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2007-02-13 21:39:20 +00:00 |
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h_psi_meta.f90
|
Pool/k-points minor cleanup:
|
2007-02-15 15:05:01 +00:00 |
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h_psi_nc.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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hexsym.f90
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dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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hinit0.f90
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There is no reason to write to file the number of planewaves per k-point:
|
2007-01-22 16:38:47 +00:00 |
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hinit1.f90
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In the case tqr=.TRUE. the augmantation charges in the small-boxes must be
|
2006-08-13 14:35:39 +00:00 |
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init_at_1.f90
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- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
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init_ns.f90
|
More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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init_paw_1.f90
|
Changed the data types in the PAW reconstruction; now there is one major
|
2007-02-21 16:54:18 +00:00 |
|
init_paw_2.f90
|
Changed the data types in the PAW reconstruction; now there is one major
|
2007-02-21 16:54:18 +00:00 |
|
init_run.f90
|
Minor cleanup. C.S.
|
2007-03-15 02:27:04 +00:00 |
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init_us_1.f90
|
Splines are disabled by default, but now they are
|
2007-01-25 11:42:52 +00:00 |
|
init_us_2.f90
|
Splines are disabled by default, but now they are
|
2007-01-25 11:42:52 +00:00 |
|
init_vloc.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
input.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
|
interpolate.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
|
io_rho_xml.f90
|
Fixed another bug related to a missing communicator. C.S.
|
2006-11-27 00:54:55 +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 |
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iweights.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
kpoint_grid.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
lchk_tauxk.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
make.depend
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
make_pointlists.f90
|
routine for non-scf calculation extracted from "electrons" (it was
|
2007-01-18 18:02:03 +00:00 |
|
makov_payne.f90
|
Added keyword (assume_isolated) to enable the direct calculation of Makov-Payne
|
2007-03-12 13:50:45 +00:00 |
|
mix_pot.f90
|
ireduce => mp_sum
|
2006-03-31 19:07:15 +00:00 |
|
mix_rho.f90
|
reduce_io (logical) replaced by io_level (integer)
|
2007-02-22 11:22:57 +00:00 |
|
mode_group.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
move_ions.f90
|
Few improvments of image parallelization algorithm for NEB and SMD (both potential
|
2006-12-11 14:51:54 +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
|
Added possibility (not yet activated) of keeping wavefunctions in memory.
|
2007-02-21 13:01:31 +00:00 |
|
newd.f90
|
Added missing bcast of the tqr variable. Cleanup of newd_nc.
|
2006-06-27 16:06:52 +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
|
More undefined variables in phonon
|
2006-12-19 09:42:52 +00:00 |
|
ns_adj.f90
|
Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
|
2006-06-23 15:47:59 +00:00 |
|
openfil.f90
|
Write to memory enabled (disk_io='low' or 'none')
|
2007-02-22 15:22:08 +00:00 |
|
orthoatwfc.f90
|
There is no reason to write to file the number of planewaves per k-point:
|
2007-01-22 16:38:47 +00:00 |
|
output_tau.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
para.f90
|
max number of processors brough to 2048, so Dario will be happy!
|
2007-01-14 18:31:45 +00:00 |
|
paw.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
potinit.f90
|
Minor cleanup. C.S.
|
2007-03-15 02:27:04 +00:00 |
|
print_clock_pw.f90
|
The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
|
2007-02-13 21:39:20 +00:00 |
|
print_ks_energies.f90
|
Printout of Kohn-Sham eigenvalues for both the scf and the non-scf case
|
2007-01-30 17:01:47 +00:00 |
|
psymrho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
psymrho_mag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
punch.f90
|
Calculation of weights and Fermi energies is extracted from sum_band
|
2007-01-29 10:40:07 +00:00 |
|
pw_gemm.f90
|
Cleanup. C.S.
|
2006-04-01 22:28:29 +00:00 |
|
pw_restart.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
|
pwcom.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
pwscf.f90
|
Fixed two bugs (one related to the removal of the prefix.md file, the other to
|
2006-06-07 02:01:57 +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
|
Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S.
|
2006-04-12 14:52:44 +00:00 |
|
rdiagh.f90
|
Added parallel routines for matrix-matrix, and matrix-vector multiplications and
|
2006-08-08 21:14:26 +00:00 |
|
rdiaghg.f90
|
Debug printout removed. C.S.
|
2006-10-06 15:23:08 +00:00 |
|
read_conf_from_file.f90
|
Too many swapping routines around
|
2006-10-23 13:34:05 +00:00 |
|
read_file.f90
|
Added possibility (not yet activated) of keeping wavefunctions in memory.
|
2007-02-21 13:01:31 +00:00 |
|
read_ncpp.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
read_pseudo.f90
|
Added missing files after yesterday's commit (sorry)
|
2007-03-19 09:14:21 +00:00 |
|
real_diis_module.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
|
realus.f90
|
Cleanup of debug statement. C.S.
|
2007-03-12 14:10:15 +00:00 |
|
regterg.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
|
remove_atomic_rho.f90
|
- bug fix: charge density incorrectly read in lsda case
|
2006-05-03 21:08:23 +00:00 |
|
report_mag.f90
|
bugs fixed for constrained magnetization in noncollinear case: mcons runs
|
2006-09-06 11:10:47 +00:00 |
|
reset_k_points.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
restart_from_file.f90
|
- Variable cell: use Cesar Da Silva's version of the damping algorithm
|
2006-02-01 17:56:16 +00:00 |
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restart_in_electrons.f90
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Wavefunctions in pwscf are stored also for the noncollinear case
|
2006-11-27 12:47:25 +00:00 |
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restart_in_ions.f90
|
Alpha compilation errors, courtesy of Giovanni Cantele
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2006-11-14 15:36:59 +00:00 |
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rgen.f90
|
the following shift of vector dtau
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2007-01-24 16:50:50 +00:00 |
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rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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rinitcgg.f90
|
Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S.
|
2006-04-12 14:52:44 +00:00 |
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rotate_wfc.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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rotate_wfc_gamma.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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rotate_wfc_nc.f90
|
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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ruotaijk.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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s_1psi.f90
|
Some more cleanup of the noncolinear case
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2006-11-29 08:40:05 +00:00 |
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s_axis_to_ca.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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s_psi.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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s_psi_nc.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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save_in_cbands.f90
|
reduce_io (logical) replaced by io_level (integer)
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2007-02-22 11:22:57 +00:00 |
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save_in_electrons.f90
|
reduce_io (logical) replaced by io_level (integer)
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2007-02-22 11:22:57 +00:00 |
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save_in_ions.f90
|
reduce_io (logical) replaced by io_level (integer)
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2007-02-22 11:22:57 +00:00 |
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scale_h.f90
|
Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled
|
2006-09-18 11:19:27 +00:00 |
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seqopn.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
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set_fft_dim.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
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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 |
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set_kplusq.f90
|
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
|
Updated after last change (nks => nkstot)
|
2007-02-15 16:11:07 +00:00 |
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set_rhoc.f90
|
Shorthand for Rydberg is Ry, not ryd
|
2006-10-23 12:32:54 +00:00 |
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set_vrs.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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setlocal.f90
|
Minor cleanup: v(0) calculated together with v; non_scf routine
|
2007-01-23 17:31:15 +00:00 |
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setqf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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setup.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
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setupkpt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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sgam_at.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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sgam_at_mag.f90
|
In an IF with multiple conditions one should never assume that the conditions
|
2006-09-22 14:49:32 +00:00 |
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sgam_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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sgama.f90
|
Phonon in the noncollinear and spin-orbit case. Changes in PW.
|
2007-02-08 12:47:41 +00:00 |
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smallg_q.f90
|
nr1,nr2,nr3 not used in smallg_q (Nathalie)
|
2006-11-17 13:33:48 +00:00 |
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sph_ind.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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spinor.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
startup.f90
|
- misspell in configure
|
2006-10-03 14:29:27 +00:00 |
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stop_run.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
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stres_cc.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
stres_ewa.f90
|
the following shift of vector dtau
|
2007-01-24 16:50:50 +00:00 |
|
stres_gradcorr.f90
|
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
|
2006-07-07 20:16:45 +00:00 |
|
stres_har.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
stres_hub.f90
|
Fix for the Hubbard contribution to the stress tensor.
|
2006-10-16 07:35:41 +00:00 |
|
stres_knl.f90
|
Added possibility (not yet activated) of keeping wavefunctions in memory.
|
2007-02-21 13:01:31 +00:00 |
|
stres_loc.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +00:00 |
|
stres_us.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
stress.f90
|
The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
|
2007-02-13 21:39:20 +00:00 |
|
struct_fact.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
sum_band.f90
|
Added possibility (not yet activated) of keeping wavefunctions in memory.
|
2007-02-21 13:01:31 +00:00 |
|
sumkg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sumkt.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
summary.f90
|
Misc pseudopotential cleanup: upf_to_internal merged between CP and PW;
|
2007-03-18 19:24:56 +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
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +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
|
corrected a typo for Cobalt in tabd.f90
|
2006-02-16 08:02:36 +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
|
Minor cleanup. C.S.
|
2007-03-15 02:27:04 +00:00 |
|
upf_to_internal.f90
|
One array not allocated properly
|
2007-02-21 17:04:19 +00:00 |
|
usnldiag.f90
|
More merge of noncolinear stuff
|
2007-01-21 20:09:10 +00:00 |
|
v_of_rho.f90
|
The Meta-GGA available on cp.x has been ported to pw.x: scf and forces,
|
2007-02-13 21:39:20 +00:00 |
|
vcsmd.f90
|
Velocity rescaling cleanup. There are different keywords for different
|
2007-03-05 10:38:15 +00:00 |
|
vcsubs.f90
|
Velocity rescaling cleanup. There are different keywords for different
|
2007-03-05 10:38:15 +00:00 |
|
vhpsi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vhpsi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vloc_of_g.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
vloc_psi.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +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
|
Oops, this was missing
|
2007-01-29 11:36:33 +00:00 |
|
wfcinit.f90
|
reduce_io (logical) replaced by io_level (integer)
|
2007-02-22 11:22:57 +00:00 |
|
wgauss.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
|
write_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wsweight.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
c60bb3da8e