| .. |
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Makefile
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- bug fix: charge density incorrectly read in lsda case
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2006-05-03 21:08:23 +00:00 |
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a2fmod.f90
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- Electron-phonon calculation with the new (Malgorzata) algorithm should
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2006-04-05 13:15:37 +00:00 |
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add_bfield.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_efield.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.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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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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addusdens.f90
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The augmentation part of the magnetization and the magnetic field screening
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2006-06-06 15:05:02 +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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Stress in the noncollinear/spin-orbit case added.
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2006-02-10 15:02:48 +00:00 |
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allocate_fft.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +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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Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +00:00 |
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allocate_wfc.f90
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Restart with new format works (sort of: charge density and wavefunctions
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2006-01-30 16:17:30 +00:00 |
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atomic_rho.f90
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- Minor changes to output: warnings only where appropriate
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2005-10-06 18:16:17 +00:00 |
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atomic_wfc.f90
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- Minor changes to output: warnings only where appropriate
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2005-10-06 18:16:17 +00:00 |
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atomic_wfc_nc.f90
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Small bug fix: vanishing components of the starting wavefunctions were not set
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2006-06-13 15:35:58 +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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Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +00:00 |
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bp_calc_btq.f90
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Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +00:00 |
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bp_qvan3.f90
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Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +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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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +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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c_bands.f90
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Avoid that a phonon run stops during bands calculation.
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2006-07-06 14:07:16 +00:00 |
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c_gemm.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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c_phase_field.f90
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Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +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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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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ccgdiagg.f90
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Cleanup. C.S.
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2006-02-03 20:23:08 +00:00 |
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cdiagh.f90
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- workaround for a bug of PGI compiler
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2006-07-27 15:54:41 +00:00 |
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cdiaghg.f90
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cleanup of unused scalapack routines + misc cleanup
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2006-03-22 16:33:27 +00:00 |
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cdiisg_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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cegterg.f90
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Fixed an array out of bound in Gram-Schmidt. Cleanup of parallel Davidson.
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2006-05-01 22:14:22 +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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Parallel Davidson is tested only for nbndx > 200. Some additional cleanup.
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2006-05-04 14:33:25 +00:00 |
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cgramg1_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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checkallsym.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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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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The current index of k-point, used in exact-exchange and electric-field
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2005-10-20 07:34:39 +00:00 |
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clean_pw.f90
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1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +00:00 |
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close_files.f90
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Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
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2005-01-10 06:56:14 +00:00 |
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complex_diis_module.f90
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Fixed few bugs related to istep initialization: since it counts the number of
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2006-06-22 20:19:50 +00:00 |
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compute_dip.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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compute_fes_grads.f90
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Fixed few bugs in meta-dynamics calculation (related to recent modifications of
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2006-06-22 13:17:58 +00:00 |
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compute_rho.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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compute_scf.f90
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Another bug-fix related to the istep initialization. C.S.
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2006-06-23 18:54:55 +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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All functions used to generate random number collected in a single module. Added two routines
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2006-01-25 04:24:49 +00:00 |
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data_structure.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +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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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +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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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
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divide.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
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divide_et_impera.f90
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The check for the presence of charge density file
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2006-05-12 15:01:32 +00:00 |
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dndepsilon.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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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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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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dprojdtau.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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dqvan2.f90
|
Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +00:00 |
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drhoc.f90
|
Variable "msh" was set in many places but not in all cases
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2006-03-14 10:59:14 +00:00 |
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dvloc_of_g.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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dynamics_module.f90
|
Fixed few bugs in meta-dynamics calculation (related to recent modifications of
|
2006-06-22 13:17:58 +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
|
13.6058 => rytoev
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2006-06-16 10:29:09 +00:00 |
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electrons.f90
|
1) v_of_rho has been rearranged in order to reduce the number of FFTs per step.
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2006-07-07 20:16:45 +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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estimate.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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ewald.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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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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mispelled variable... sorry
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2006-02-09 08:44:04 +00:00 |
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fftw.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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force_cc.f90
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Fixed a bug in nlcc contribution to force and stress introduced by the recent
|
2006-07-26 18:24:36 +00:00 |
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force_corr.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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force_ew.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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force_hub.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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force_lc.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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force_us.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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forces.f90
|
Added a logical flag (remove_rigid_rot) used to remove the total torque acting
|
2006-06-15 14:27:14 +00:00 |
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g_psi.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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g_psi_mod.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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g_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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gen_at_dj.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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gen_at_dy.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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gen_us_dj.f90
|
Replaced several allocations with fixed dimensions with dimensions
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2006-03-03 14:19:17 +00:00 |
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gen_us_dy.f90
|
Replaced several allocations with fixed dimensions with dimensions
|
2006-03-03 14:19:17 +00:00 |
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get_locals.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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ggen.f90
|
Added __USE_3D_FFT option for testing purposes. In serial execution, it
|
2006-02-21 16:15:32 +00:00 |
|
gk_sort.f90
|
oops ...
|
2005-08-31 03:19:07 +00:00 |
|
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 |
|
gweights.f90
|
Do not stop if Fermi energy cannot be calculated in a non scf run:
|
2005-09-14 13:54:24 +00:00 |
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h_1psi.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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h_1psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
h_epsi_her.f90
|
Replaced several allocations with fixed dimensions with dimensions
|
2006-03-03 14:19:17 +00:00 |
|
h_psi.f90
|
Cleanup. C.S.
|
2006-04-01 22:28:29 +00:00 |
|
h_psi_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
hexsym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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hinit0.f90
|
Cleanup. C.S.
|
2006-01-05 17:30:30 +00:00 |
|
hinit1.f90
|
The ionic configuration was written in the wrong place, compromising the
|
2006-04-02 00:33:26 +00:00 |
|
init_at_1.f90
|
- Minor changes to output: warnings only where appropriate
|
2005-10-06 18:16:17 +00:00 |
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init_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
init_paw_1.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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init_paw_2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
init_run.f90
|
Cleanup of unused variables. C.S.
|
2006-06-22 13:21:17 +00:00 |
|
init_us_1.f90
|
Replaced several allocations with fixed dimensions with dimensions
|
2006-03-03 14:19:17 +00:00 |
|
init_us_2.f90
|
- few implicit real to integer type conversion made explicit
|
2005-08-31 09:19:39 +00:00 |
|
init_vloc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
|
input.f90
|
Cleanup of unused variables. C.S.
|
2006-06-22 13:21:17 +00:00 |
|
interpolate.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
|
io_rho_xml.f90
|
Empty strings ('') not allowed in standard fortran
|
2006-07-26 16:16:06 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
kpoint_grid.f90
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
|
lchk_tauxk.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
linmin.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
make_pointlists.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
mix_pot.f90
|
ireduce => mp_sum
|
2006-03-31 19:07:15 +00:00 |
|
mix_rho.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 |
|
mode_group.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
move_ions.f90
|
Cleanup of unused variables. C.S.
|
2006-06-22 13:21:17 +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
|
Restart with new format works (sort of: charge density and wavefunctions
|
2006-01-30 16:17:30 +00:00 |
|
new_ns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
newd.f90
|
Added missing bcast of the tqr variable. Cleanup of newd_nc.
|
2006-06-27 16:06:52 +00:00 |
|
noncol.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Old file format and related files deleted, makefiles updated accordingly
|
2006-03-23 11:00:52 +00:00 |
|
ortho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
orthoatwfc.f90
|
LDA+U: original version of orthoatmwfc (where normalization of atomic-wfc is not enforced) is reintroduced. Forces and stresses are again consistent.
|
2006-04-27 08:40:16 +00:00 |
|
output_tau.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
para.f90
|
ireduce => mp_sum
|
2006-03-31 19:07:15 +00:00 |
|
paw.f90
|
makefile and module usaghe updated
|
2006-03-07 13:59:02 +00:00 |
|
potinit.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 |
|
print_clock_pw.f90
|
Parallel Davidson available again. C.S.
|
2006-05-03 02:49:52 +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
|
Always save current estimate for rho during self-consistency.
|
2006-06-30 15:07:17 +00:00 |
|
pw_gemm.f90
|
Cleanup. C.S.
|
2006-04-01 22:28:29 +00:00 |
|
pw_restart.f90
|
Fixed restarting from 'local' scratch directories, i.e. not visible to all
|
2006-07-26 13:00:30 +00:00 |
|
pwcom.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 |
|
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
|
Replaced several allocations with fixed dimensions with dimensions
|
2006-03-03 14:19:17 +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
|
__AIX (IBM machines with essl) split into __AIX and __ESSL
|
2006-03-16 18:04:33 +00:00 |
|
rdiaghg.f90
|
__AIX (IBM machines with essl) split into __AIX and __ESSL
|
2006-03-16 18:04:33 +00:00 |
|
read_conf_from_file.f90
|
The ionic configuration was written in the wrong place, compromising the
|
2006-04-02 00:33:26 +00:00 |
|
read_file.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 |
|
read_ncpp.f90
|
Variable "msh" was set in many places but not in all cases
|
2006-03-14 10:59:14 +00:00 |
|
readin.f90
|
Bug fix: with the old pseudopotentials format, zv was not passed from
|
2006-07-07 08:37:36 +00:00 |
|
real_diis_module.f90
|
Fixed few bugs related to istep initialization: since it counts the number of
|
2006-06-22 20:19:50 +00:00 |
|
realus.f90
|
newd_r generalized to the noncolinear/spin-orbit case. Now it can be tested
|
2006-06-28 16:45:02 +00:00 |
|
regterg.f90
|
Fixed an array out of bound in Gram-Schmidt. Cleanup of parallel Davidson.
|
2006-05-01 22:14:22 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +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 |
|
restart_in_electrons.f90
|
error (..., -1) => infomsg
|
2005-08-30 16:27:58 +00:00 |
|
restart_in_ions.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 |
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rgen.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
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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.
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2006-04-12 14:52:44 +00:00 |
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rotate_wfc.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_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
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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ruotaijk.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
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s_1psi.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_axis_to_ca.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_gemm.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +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
|
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
|
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_electrons.f90
|
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_ions.f90
|
dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
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scale_h.f90
|
Replaced several allocations with fixed dimensions with dimensions
|
2006-03-03 14:19:17 +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.
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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
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
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set_rhoc.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 |
|
set_vrs.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
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setlocal.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
In a 'bands' calculation, reads the Fermi energy from data-file.xml before
|
2006-05-29 08:13:39 +00:00 |
|
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
|
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
|
2005-11-10 09:09:20 +00:00 |
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sgam_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sgama.f90
|
Comment
|
2005-11-14 08:50:52 +00:00 |
|
show_memory.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
|
smallg_q.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
- init_pool moved to mp_global (it is now used by CP too)
|
2006-03-26 17:14:44 +00:00 |
|
stop_run.f90
|
Cleanup of unused variables. C.S.
|
2006-06-22 13:21:17 +00:00 |
|
stres_cc.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_ewa.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Stress in the noncollinear/spin-orbit case added.
|
2006-02-10 15:02:48 +00:00 |
|
stres_hub.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
stres_knl.f90
|
Stress in the noncollinear/spin-orbit case added.
|
2006-02-10 15:02:48 +00:00 |
|
stres_loc.f90
|
- fix for NLCC contribution to forces and stress
|
2006-04-18 07:33:11 +00:00 |
|
stres_us.f90
|
Yet another bug in stress: LSDA + Gamma point
|
2006-03-16 13:19:33 +00:00 |
|
stress.f90
|
Stress in the noncollinear/spin-orbit case added.
|
2006-02-10 15:02:48 +00:00 |
|
struct_fact.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sum_band.f90
|
Fixed a bug in the definition of the diagonalization thresholds for empty
|
2006-04-24 17:32:08 +00:00 |
|
sumkg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sumkt.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
summary.f90
|
ireduce => mp_sum
|
2006-03-31 19:07:15 +00:00 |
|
swap.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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 |
|
trntns.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
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 |
|
updathes.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
upf_to_internal.f90
|
oops, lloc is NOT written into UPF pseudopotentials...
|
2006-04-27 16:19:24 +00:00 |
|
usnldiag.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
usnldiag_nc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
v_of_rho.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 |
|
vcsmd.f90
|
Fixed few bugs related to istep initialization: since it counts the number of
|
2006-06-22 20:19:50 +00:00 |
|
vcsubs.f90
|
- Variable cell: use Cesar Da Silva's version of the damping algorithm
|
2006-02-01 17:56:16 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vloc_psi.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vpack.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
w0gauss.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
w1gauss.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wfcinit.f90
|
Fixed a bug related to the opening and closing of the wavefunctions unit
|
2006-03-13 17:21:46 +00:00 |
|
wgauss.f90
|
- group communicator variable substituted with intra_image_comm,
|
2006-03-23 09:19:43 +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 |
a5a5516f62