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Makefile
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
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allocate_cond.f90
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Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT
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2006-10-25 15:35:53 +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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Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT
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2006-10-25 15:35:53 +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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Small change: stdout used everywhere in pwcond.
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2006-05-15 07:57:15 +00:00 |
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condcom.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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condmain.f90
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Program for complex bands and conductance calculation.
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2003-09-24 10:03:55 +00:00 |
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do_cond.f90
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Small bug fix: uninitialized printing variable.
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2008-04-30 07:26:23 +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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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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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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Two fixes for PWCOND: pseudopotentials are dimensioned up to the actual
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2007-10-07 17:34:26 +00:00 |
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init_gper.f90
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Experimental feature: pwcond is used to calculate the propagating Bloch states
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2006-10-18 15:37:43 +00:00 |
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init_orbitals.f90
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Two fixes for PWCOND: pseudopotentials are dimensioned up to the actual
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2007-10-07 17:34:26 +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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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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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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Minor changes tothe qexml file format, by AF: in particular, added the
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2008-04-18 12:29:55 +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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rotproc.f90
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- reduce substituted by mp_sum
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2008-04-12 16:12:49 +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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scatter_forw.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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summary_band.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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summary_tran.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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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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Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT
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2006-10-25 15:35:53 +00:00 |
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write_states.f90
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Write_states now writes also the charge of spinor wavefunctions.
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2006-10-26 13:52:15 +00:00 |
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