~siesta-maint/siesta/trunk : changes

~siesta-maint/siesta/trunk » Changes from revision 786

From Revision 740 to 721

Rev	Summary	Authors	Date
740	Fixed CheSS module to not expose non-existing routines, than... Fixed CheSS module to not expose non-existing routines, thanks to Yann Pouillon	Nick Papior	5 years ago
739	Merged r1014 Merged r1014	Nick Papior	5 years ago
738	Merged r1013, small changes, one left-over real-space bug Merged r1013, small changes, one left-over real-space bug	Nick Papior	5 years ago
737	Merged r1006-1012, lots of fixes preparing for 4.1-b4 Merged r1006-1012, lots of fixes preparing for 4.1-b4	Nick Papior	5 years ago
736	Merged r1004-1005, fixed print-out and added documentation Merged r1004-1005, fixed print-out and added documentation	Nick Papior	5 years ago
735	Merged r1001-1003, diag-memory leak and single-k GF Merged r1001-1003, diag-memory leak and single-k GF	Nick Papior	5 years ago
734	Merged r1000, GF checks Merged r1000, GF checks	Nick Papior	5 years ago
733	Merged r996-999, final real-space self-energies and fixed wo... Merged r996-999, final real-space self-energies and fixed work for huge elecs	Nick Papior	5 years ago
732	Merged r993-995, real-space self-energies Merged r993-995, real-space self-energies	Nick Papior	5 years ago
731	Merged r991-992, documentation and TSDE save only when conve... Merged r991-992, documentation and TSDE save only when converged	Nick Papior	5 years ago
730	Merged r988-990, N>2 non-equilibrium contour and TSDE write-... Merged r988-990, N>2 non-equilibrium contour and TSDE write-outs	Nick Papior	5 years ago
729	Remaning fixes for the merge, now si_pdos_kgrid works with c... Remaning fixes for the merge, now si_pdos_kgrid works with correct fdf-closures	Nick Papior	5 years ago
728	Merged r981-987, supercell-merge, closing of fdf-blocks, dev... Merged r981-987, supercell-merge, closing of fdf-blocks, dev-docs	Nick Papior	5 years ago
727	Merged r970-980, lots of small bug-fixes for TS/TBT, Intel a... Merged r970-980, lots of small bug-fixes for TS/TBT, Intel arch.make and CDF	Nick Papior	5 years ago
726	Removal of some non-standard constructs Removal of some non-standard constructs In order to remain compatible with the Fortran2003 standard (the current target in Siesta), some constructs have been removed. Compiling with gfortran with '-std=f2003’ found a few issues: — use of ‘newunit=‘ (f2008 feature) — naked use of 'derf' in fermid (cold-smearing patch) — erf is std only in f2008, and derf is a GNU extension. These have been corrected in this patch (the latter by 'use'ing the already existing m_errorf module). Then, the compiler flagged some more errors, having to do with the use of GNU extensions: dcmplx, dreal, dconjg, dimag, and cdabs Only a limited number of dcmplx appearances have been fixed in this patch. The rest will be dealt with in the near future.	Alberto Garcia	5 years ago
725	Merged r968-969, performance increase for bond-currents COOP... Merged r968-969, performance increase for bond-currents COOP/COHP in TBT	Nick Papior	5 years ago
724	Merged r964-967, smaller fixes as well as PDOS utility fix Merged r964-967, smaller fixes as well as PDOS utility fix	Nick Papior	5 years ago
723	Merged r961-963, TBT/PHT fixes (documentation and calculatio... Merged r961-963, TBT/PHT fixes (documentation and calculations)	Nick Papior	5 years ago
722	Merged r957-960, TBT fixes, and fixed i-pi print-out Merged r957-960, TBT fixes, and fixed i-pi print-out	Nick Papior	5 years ago
721	Merged r954-956, ts/tbt updates/fixes Merged r954-956, ts/tbt updates/fixes	Nick Papior	5 years ago