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Makefile
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additions to makefile files needed by the new DFT+DMFT part
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2009-02-12 08:09:57 +00:00 |
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allocate_cond.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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bessj.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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compbs.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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compbs_2.f90
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Several arrays with zero dimension are not allocated in the free electrons
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2006-10-16 15:25:42 +00:00 |
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cond_out.f90
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Added the possibility to do transmission calculation for a subset of points in the energy grid (using the new input variables start_e and last_e) and for a subset of k-points (using start_k and last_k). This enables to split the whole calculation into smaller pieces, suitable for usage on the GRID. (Gabriele Sclauzero)
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2008-11-10 10:12:55 +00:00 |
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cond_restart.f90
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Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module.
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2008-11-25 12:53:58 +00:00 |
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condcom.f90
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Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module.
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2008-11-25 12:53:58 +00:00 |
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condmain.f90
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Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module.
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2008-11-25 12:53:58 +00:00 |
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do_cond.f90
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Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module.
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2008-11-25 12:53:58 +00:00 |
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eigenchnl.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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form_zk.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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four.f90
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a radial_grid_type is introduced in Modules and used in atomic-related part
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2007-08-12 00:08:53 +00:00 |
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free_mem.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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gep_x.f90
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Cleanup of obsolete stuff
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2005-10-04 14:08:10 +00:00 |
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gramsh.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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hev_ab.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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init_cond.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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init_gper.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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init_orbitals.f90
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A bug with some array bounds fixed (A. Smogunov)
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2008-09-24 11:30:13 +00:00 |
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integrals.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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jbloch.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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kbloch.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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local.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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local_set.f90
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Modified the transmission code PWCOND so that now it works
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2005-01-28 17:10:20 +00:00 |
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make.depend
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make.depend updated
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2008-12-02 12:38:23 +00:00 |
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openfil_cond.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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poten.f90
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- scatter/gather like subroutines that act on fft grids,
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2008-01-08 09:19:31 +00:00 |
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print_clock_pwcond.f90
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pwcond can now deal with spinor wavefunctions and with
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2004-11-01 09:26:40 +00:00 |
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realus_scatt.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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rotproc.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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save_cond.f90
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Parameter nbrx (max number of beta functions) removed. Exceptions:
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2007-10-15 16:37:00 +00:00 |
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scat_states_plot.f90
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integer index should be defined before its usage (some compilers complain)
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2008-11-04 22:19:10 +00:00 |
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scatter_forw.f90
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Added the possibility to calculate and plot the scattering states (A. Smogunov).
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2008-10-23 13:47:43 +00:00 |
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summary_band.f90
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Corrected and slightly modified output of complex k vectors (A. Smogunov).
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2008-06-25 12:50:10 +00:00 |
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summary_tran.f90
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Added the possibility to do transmission calculation for a subset of points in the energy grid (using the new input variables start_e and last_e) and for a subset of k-points (using start_k and last_k). This enables to split the whole calculation into smaller pieces, suitable for usage on the GRID. (Gabriele Sclauzero)
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2008-11-10 10:12:55 +00:00 |
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sunitary.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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transmit.f90
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Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module.
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2008-11-25 12:53:58 +00:00 |
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