~pablolopez/siesta/propagators-mature : changes

~pablolopez/siesta/propagators-mature » Changes from revision 767

From Revision 767 to 748

Rev	Summary	Authors	Date
767	Adding branch-changes. Adding branch-changes.	Pablo Lopez-Tarifa	5 years ago
766	New features in Gamma and k-point TDED. New features in Gamma and k-point TDED.	Pablo Lopez-Tarifa	5 years ago
765	New features in Gamma and k-point TDED. New features in Gamma and k-point TDED.	Pablo Lopez-Tarifa	5 years ago
764	Merge 4.1:1069-71: lua MPI 0, docs, matel pool lp:1815735 Merge 4.1:1069-71: lua MPI 0, docs, matel pool lp:1815735	Alberto Garcia	5 years ago
763	Benchmark support: dummy solver and scf-step granularity Benchmark support: dummy solver and scf-step granularity * Implemented 'dummy' solver for timing setup_H et al By specifying solution-method dummy there is no actual solving for the new DM. DM_in is just copied over to DM_out, with a minor norm-conserving random perturbation. EDM_out is just a rescaled DM_out so that Tr(EDMS)=Ebs. This is useful for timing non-solver routines in Siesta. NOTE: There should be no attempts to use other "solving" steps in the fdf file (such as bands or pdos). Mechanism to split timings accross scf steps By defining the variable timing-split-scf-steps T the timings for individual scf steps will be recorded separately. NOTE: The 'tree' timer should be used to make meaningful use of this information. It is enabled by default if the above variable is set.	Alberto Garcia	5 years ago
762	Merged r1068, merged vibra fixes, fixes lp:1816719 Merged r1068, merged vibra fixes, fixes lp:1816719	Nick Papior	5 years ago
761	Merged r1067, merged faster bloch expansion for TS/TBT Merged r1067, merged faster bloch expansion for TS/TBT	Nick Papior	5 years ago
760	Fix allocation for Bessel orbitals Fix allocation for Bessel orbitals	Alberto Garcia	5 years ago
759	Merge 4.1:1066: streamline choice btw SiestaXC and BSC's cel... Merge 4.1:1066: streamline choice btw SiestaXC and BSC's cellxc	Alberto Garcia	5 years ago
758	Merge 4.1:1065: handling of pseudopotentials, fixes Merge 4.1:1065: handling of pseudopotentials, fixes * The maximum l for KB projectors is now automatically set to the highest l in the pseudopotential file. The program will use Vlocal to construct the PAOs if there are not enough l-channels of appropriate semilocal pseudopotentials. * The reading of the PS.KB-projectors block has been made more robust, actually allowing missing reference-energy lines. 'nkbmx' has been increased to 6 in 'atmparams' (= 3 x 2(lj)) (+ Fix for remaining problem in assignment of n-quantum number to polarization orbitals. Removal of dead code.) (+ Fix for duplicate symbols in Util/Gen-basis)	Alberto Garcia	5 years ago
757	Merged r1061-r1064, fixed contours in TS, timers Lua and mix... Merged r1061-r1064, fixed contours in TS, timers Lua and mixed doc updates	Nick Papior	5 years ago
756	Merge 4.1, r1055--1060 (pol orbs; spin options logic; eta v... Merge 4.1, r1055--1060 (pol orbs; spin options logic; eta vals in TS/TBT...)	Alberto Garcia	5 years ago
755	Fix logic in spin options module Fix logic in spin options module Routine m_spin::spin_init did not handle correctly conflicting instructions between deprecated keywords (SpinOrbit, SpinPolarized, NonCollinearSpin) and the new 'Spin <option>' input method. Now a warning is printed and the 'Spin <option>' method takes proper precedence. (Thanks to Peter Christian Schmitz for the bug report)	Alberto Garcia	5 years ago
754	Merged r1051-r1054, ABC semi-infinite, and smaller fixes for Merged r1051-r1054, ABC semi-infinite, and smaller fixes for Mesh.Sizes etc.	Nick Papior	5 years ago
753	Moved directory print-out to the top of support Moved directory print-out to the top of support	Nick Papior	5 years ago
752	Merge 4.1, r1049-1050: bond-currents docs; updated fdict, nc... Merge 4.1, r1049-1050: bond-currents docs; updated fdict, ncdf	Alberto Garcia	5 years ago
751	Compliance of code to F2003 standard plus further cleaning Compliance of code to F2003 standard plus further cleaning * Removal of non-f2003 constructs -- non-standard intrinsics: dcmplx, dconjg, dreal, etc -- non-standard extensions for POSIX calls (chdir, system, etc) These are now implemented using the 'iso_c_binding' module. -- non-standard variable declarations (real8, etc) Avoid use of 'mpif.h' in MPI compilation. Replace by 'use mpi' * Avoid compiler checks for reallocation on assignment: whole array assignments now use array-section syntax in the left-hand side. * Fix of a number of potential interface problems * Some dead code has been removed * The code should now compile with only 'benign' warnings with the gfortran flags: FFLAGS= -std=f2003 -Wall -Wextra -Wrealloc-lhs-all A sizable number of warnings refer to unused arguments and variables, which have not been removed in this pass.	Alberto Garcia	5 years ago
750	Merged r1047-1048: GNU-MKL compilation; molecularmechanics C... Merged r1047-1048: GNU-MKL compilation; molecularmechanics C10	Alberto Garcia	5 years ago
749	Merged r1042-1046: lhs, nullification, docs Merged r1042-1046: lhs, nullification, docs	Alberto Garcia	5 years ago
748	Added class_3D to allow for NC/SOC transiesta implementatio... Added class_3D to allow for NC/SOC transiesta implementation This is required to save the temporary DM files.	Nick Papior	5 years ago

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