| .. |
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Makefile
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More cleanup: subspace rotation specific for cg diagonalization replaced
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2007-11-23 10:03:07 +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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constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained.
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2007-10-23 14:51:28 +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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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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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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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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addusforce.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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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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Now Berry's phase electric fields work also in parallel
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2007-10-17 19:12:51 +00:00 |
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allocate_fft.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_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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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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allocate_wfc.f90
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Some minor changes in the output:
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2007-07-10 11:15:31 +00:00 |
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atomic_rho.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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atomic_wfc.f90
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Added 'atomic-safe' starting wavefunction. Not sure it works, though.
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2007-11-06 15:26:13 +00:00 |
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average_pp.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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becmod.f90
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Wavefunction extrapolation should work for all cases (not sure about PAW).
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2007-12-03 13:31:04 +00:00 |
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bp_c_phase.f90
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startingwfc='atomic-safe' was ignored (the variable was 6 characters!)
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2007-11-16 17:35:48 +00:00 |
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bp_calc_btq.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
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bp_qvan3.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
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bp_strings.f90
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Variable 'time_reversal' added. It contains information that was already
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2007-11-29 15:39:29 +00:00 |
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buffers.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
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c_bands.f90
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Wavefunction extrapolation should work for all cases (not sure about PAW).
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2007-12-03 13:31:04 +00:00 |
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c_phase_field.f90
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startingwfc='atomic-safe' was ignored (the variable was 6 characters!)
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2007-11-16 17:35:48 +00:00 |
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ccalbec.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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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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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +00:00 |
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cdiagh.f90
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Old parallel subspace diagonalization (with matrix not distributed) removed
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2007-11-21 20:45:16 +00:00 |
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cdiaghg.f90
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*diaghg is now split into three distinct subroutines:
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2007-11-29 09:03:28 +00:00 |
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cegterg.f90
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updated clock names in the parallel case
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2007-11-26 09:35:30 +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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- new macro __LINUX_ESSL added to link essl for linux
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2007-06-12 16:18:37 +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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clean_pw.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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close_files.f90
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1) no need to write k+G vectors if wavefunctions are not collected
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2007-03-14 09:47:57 +00:00 |
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compute_becsum.f90
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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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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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lsda was not explicitly initialized in some cases + spelling
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2007-09-06 11:19:40 +00:00 |
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compute_qdipol.f90
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The same logic of init_us_1 exported in compute_qdipol.
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2007-11-20 09:58:54 +00:00 |
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compute_qdipol_so.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
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compute_rho.f90
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Fixed stupid error added yesterday
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2007-01-19 12:08:36 +00:00 |
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compute_rho_new.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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compute_scf.f90
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Added a few more comments and references. Fixed another little bug in
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2007-04-10 14:11:12 +00:00 |
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compute_ux.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
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coset.f90
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Division by zero without any check: added an error message.
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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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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +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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Minor change in output
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2007-07-10 14:29:04 +00:00 |
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davcio.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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deriv_drhoc.f90
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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +00:00 |
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diropn.f90
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I/O reduction for non-scf and electric-field calculations.
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2007-02-08 11:59:13 +00:00 |
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divide.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
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divide_class.f90
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Fixed a problem with D_2 classes.
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2007-08-16 09:33:49 +00:00 |
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divide_class_so.f90
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Fixed a problem with D_2 classes.
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2007-08-16 09:33:49 +00:00 |
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divide_et_impera.f90
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Small changes were erased by yesteday commit. Reverted to the original routines.
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2007-09-19 14:40:41 +00:00 |
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dndepsilon.f90
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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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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 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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dprojdtau.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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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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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +00:00 |
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dvloc_of_g.f90
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Coulombian (1/r) potential was missing the Zv factor
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2007-11-08 09:29:02 +00:00 |
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dynamics_module.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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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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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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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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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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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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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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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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force_corr.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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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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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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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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Error in previous commit fixed
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2007-12-03 16:11:32 +00:00 |
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forces.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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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 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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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
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gen_us_dy.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
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get_locals.f90
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constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained.
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2007-10-23 14:51:28 +00:00 |
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ggen.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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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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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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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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Bugs in electric field with US pseudopotemtial or cg diagonalization
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2007-12-03 16:14:33 +00:00 |
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h_epsi_her_apply.f90
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Bugs in electric field with US pseudopotemtial or cg diagonalization
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2007-12-03 16:14:33 +00:00 |
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h_epsi_her_set.f90
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Bugs in electric field with US pseudopotemtial or cg diagonalization
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2007-12-03 16:14:33 +00:00 |
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h_psi.f90
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Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
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2007-11-23 16:00:25 +00:00 |
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h_psi_meta.f90
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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +00:00 |
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hexsym.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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hinit0.f90
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Paw code moved around and unused functions removed; old grid_paw code removed.
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2007-11-12 14:49:09 +00:00 |
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hinit1.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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init_at_1.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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init_ns.f90
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more changes in scf_mod. mix_rho is getting simpler and more transparent,
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2007-11-10 15:07:51 +00:00 |
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init_run.f90
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All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne
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2007-11-13 15:15:28 +00:00 |
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init_us_1.f90
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A lot of little improvements and little new features have been added to PAW
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2007-11-19 16:20:26 +00:00 |
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init_us_2.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
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init_vloc.f90
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Added the possibility to perform calculations using the true Coulomb
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2007-10-29 13:47:45 +00:00 |
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input.f90
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Wavefunction extrapolation should work for all cases (not sure about PAW).
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2007-12-03 13:31:04 +00:00 |
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interpolate.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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inverse_s.f90
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Changed symmetrization in the non-collinear case.
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2005-10-21 13:01:42 +00:00 |
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io_rho_xml.f90
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Fixed another bug related to a missing communicator. C.S.
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2006-11-27 00:54:55 +00:00 |
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ions.f90
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Restart file was saved twice at convergence. C.S.
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2006-04-13 14:08:06 +00:00 |
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irrek.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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iweights.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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kpoint_grid.f90
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Variable 'time_reversal' added. It contains information that was already
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2007-11-29 15:39:29 +00:00 |
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lchk_tauxk.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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make.depend
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More cleanup (?) in <beta|psi> calculation
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2007-12-03 15:52:40 +00:00 |
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make_pointlists.f90
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constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained.
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2007-10-23 14:51:28 +00:00 |
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makov_payne.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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memory_report.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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mix_pot.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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mix_rho.f90
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- workaround for PGI bug
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2007-11-22 21:57:35 +00:00 |
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mode_group.f90
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More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
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move_ions.f90
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bug fix for lsda relaxation: a reinitialization call (needing parallel
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2007-10-06 21:33:33 +00:00 |
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multable.f90
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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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n_plane_waves.f90
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Fix for very exotic output format problem + minor changes
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2006-08-24 17:49:26 +00:00 |
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new_ns.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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newd.f90
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Bug fix: problems mixing paw/nonpaw pseudopotentials.
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2007-11-29 14:06:30 +00:00 |
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non_scf.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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noncol.f90
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memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
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2007-10-04 07:44:17 +00:00 |
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ns_adj.f90
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more changes in scf_mod. mix_rho is getting simpler and more transparent,
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2007-11-10 15:07:51 +00:00 |
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openfil.f90
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startingwfc='atomic-safe' was ignored (the variable was 6 characters!)
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2007-11-16 17:35:48 +00:00 |
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orthoatwfc.f90
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More cleanup (?) in <beta|psi> calculation
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2007-12-03 15:52:40 +00:00 |
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output_tau.f90
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Some compilers do not like format "X" alone for "1X"
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2007-05-11 16:11:02 +00:00 |
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para.f90
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- further mpi wrappers (parallel min and max)
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2007-11-19 13:19:58 +00:00 |
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paw_init.f90
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Bug fix: problems mixing paw/nonpaw pseudopotentials.
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2007-11-29 14:06:30 +00:00 |
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paw_onecenter.f90
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Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
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potinit.f90
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Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
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2007-11-23 16:00:25 +00:00 |
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print_clock_pw.f90
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Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
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2007-11-23 16:00:25 +00:00 |
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print_ks_energies.f90
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Printout of Kohn-Sham eigenvalues for both the scf and the non-scf case
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2007-01-30 17:01:47 +00:00 |
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psymrho.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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psymrho_mag.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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punch.f90
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Calculation of weights and Fermi energies is extracted from sum_band
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2007-01-29 10:40:07 +00:00 |
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pw_gemm.f90
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Cleanup. C.S.
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2006-04-01 22:28:29 +00:00 |
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pw_restart.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
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pwcom.f90
|
Variable 'time_reversal' added. It contains information that was already
|
2007-11-29 15:39:29 +00:00 |
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pwscf.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
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qvan2.f90
|
Symmetric indices of variable qfunc, holding the Q(r) functions in
|
2006-11-03 12:21:28 +00:00 |
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rcgdiagg.f90
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In all diagonalization-related routines, ndmx => npwx, ndim => npw .
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2007-09-18 14:28:03 +00:00 |
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rdiagh.f90
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Old parallel subspace diagonalization (with matrix not distributed) removed
|
2007-11-21 20:45:16 +00:00 |
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rdiaghg.f90
|
*diaghg is now split into three distinct subroutines:
|
2007-11-29 09:03:28 +00:00 |
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read_conf_from_file.f90
|
Too many swapping routines around
|
2006-10-23 13:34:05 +00:00 |
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read_file.f90
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Added the possibility to use paw pseudopotentials in PWCOND.
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2007-11-20 09:12:02 +00:00 |
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read_ncpp.f90
|
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
|
2007-10-23 19:47:26 +00:00 |
|
read_pseudo.f90
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Fixes: ld1 test of upf types was not working anymore (same as reason as CP).
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2007-11-21 10:39:48 +00:00 |
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realus.f90
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Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
|
2007-11-23 16:00:25 +00:00 |
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regterg.f90
|
Cleanup of cpu time printout; start_clock and stop_clock modified to avoid
|
2007-11-23 16:00:25 +00:00 |
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remove_atomic_rho.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
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report_mag.f90
|
call to v_of_rho has been simplified using scf_type.
|
2007-11-13 16:46:11 +00:00 |
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reset_k_points.f90
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Routine reset_k_points updated. C.S.
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2007-04-06 15:23:52 +00:00 |
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restart_from_file.f90
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1) incorrect deallocation of a pointer in variable-cell calculations
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2007-08-31 08:19:18 +00:00 |
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restart_in_electrons.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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restart_in_ions.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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rgen.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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rho2zeta.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.f90
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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +00:00 |
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rotate_wfc_gamma.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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rotate_wfc_k.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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rotate_wfc_nc.f90
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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +00:00 |
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ruotaijk.f90
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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
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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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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
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Some cleanup in the various diagonalization routines, h_psi and s_psi.
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2007-11-22 21:28:22 +00:00 |
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save_in_cbands.f90
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Better restart in non-scf case: disk_io='high' no longer needed for
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2007-07-19 08:35:35 +00:00 |
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save_in_electrons.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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save_in_ions.f90
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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
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Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled
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2006-09-18 11:19:27 +00:00 |
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scf_mod.f90
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- workaround for PGI bug
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2007-11-22 21:57:35 +00:00 |
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seqopn.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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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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Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
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2004-12-09 07:20:57 +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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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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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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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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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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Variable 'time_reversal' added. It contains information that was already
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2007-11-29 15:39:29 +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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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_mag.f90
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In an IF with multiple conditions one should never assume that the conditions
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2006-09-22 14:49:32 +00:00 |
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sgam_ph.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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sgama.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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smallg_q.f90
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nr1,nr2,nr3 not used in smallg_q (Nathalie)
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2006-11-17 13:33:48 +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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iargc should not be defined external: some compilers don't like it
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2007-09-04 07:37:39 +00:00 |
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stop_run.f90
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Now Berry's phase electric fields work also in parallel
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2007-10-17 19:12:51 +00:00 |
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stres_cc.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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stres_ewa.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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stres_gradcorr.f90
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more changes in scf_mod
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2007-11-02 13:39:38 +00:00 |
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stres_har.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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stres_hub.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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stres_knl.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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stres_loc.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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stres_us.f90
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More cleanup (?) in <beta|psi> calculation
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2007-12-03 15:52:40 +00:00 |
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stress.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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struct_fact.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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sum_band.f90
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More cleanup (?) in <beta|psi> calculation
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2007-12-03 15:52:40 +00:00 |
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sumkg.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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sumkt.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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summary.f90
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More cleanup: subspace rotation specific for cg diagonalization replaced
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2007-11-23 10:03:07 +00:00 |
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symmetrize_at.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
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symrho.f90
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EXX minor cleanup and parallel implementation
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2005-12-09 13:08:33 +00:00 |
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symrho_mag.f90
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Old versions of these routines was commited yesterday, so the noncollinear
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2007-09-19 14:16:57 +00:00 |
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symscalar.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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symtns.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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symvect.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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symz.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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tabd.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
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transform_becsum_nc.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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transform_becsum_so.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
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trntns.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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trnvecc.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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trnvect.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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tweights.f90
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Do not stop if Fermi energy cannot be calculated in a non scf run:
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2005-09-14 13:54:24 +00:00 |
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update_pot.f90
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Wavefunction extrapolation should work for all cases (not sure about PAW).
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2007-12-03 13:31:04 +00:00 |
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usnldiag.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
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v_of_rho.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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vcsmd.f90
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*** empty log message ***
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2007-06-15 19:02:16 +00:00 |
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vcsubs.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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vhpsi.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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vhpsi_nc.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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vloc_of_g.f90
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Coulombian (1/r) potential was missing the Zv factor
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2007-11-08 09:29:02 +00:00 |
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vloc_psi.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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w0gauss.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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w1gauss.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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weights.f90
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Oops, this was missing
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2007-01-29 11:36:33 +00:00 |
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wfcinit.f90
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Wavefunction extrapolation should work for all cases (not sure about PAW).
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2007-12-03 13:31:04 +00:00 |
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wgauss.f90
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configure updated (only configure.ac had been previously updated).
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2007-06-20 17:04:47 +00:00 |
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write_ns.f90
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more changes in scf_mod. mix_rho is getting simpler and more transparent,
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2007-11-10 15:07:51 +00:00 |
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wsweight.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
d3a500d88b