~nickpapior/siesta/merge-OSSO-fixes : changes

~nickpapior/siesta/merge-OSSO-fixes » Changes from revision 695

From Revision 695 to 676

Rev	Summary	Authors	Tags	Date
695	Fixed the cases where I could contribute to the merge reques... Fixed the cases where I could contribute to the merge request I have updated manual and fixed some comments etc.	Nick Papior		6 years ago
694	Removal of comments and other cosmetics in more routines Removal of comments and other cosmetics in more routines	Alberto Garcia	last-OSSO-compatible	6 years ago
693	Removal of comments and other cosmetics in some routines Removal of comments and other cosmetics in some routines	Alberto Garcia		6 years ago
692	Update and fix cold-smearing omissions in manual Update and fix cold-smearing omissions in manual	Alberto Garcia		6 years ago
691	Re-instate files in Obj Re-instate files in Obj	Alberto Garcia		6 years ago
690	Introduce spin%SO_onsite for readability. Add citation Introduce spin%SO_onsite for readability. Add citation	Alberto Garcia		6 years ago
689	Remove irrelevant differences with trunk version Remove irrelevant differences with trunk version	Alberto Garcia		6 years ago
688	Sync to trunk-687 (orbmom control in 'state_analysis') Sync to trunk-687 (orbmom control in 'state_analysis')	Alberto Garcia		6 years ago
687	Sync to trunk-686: clarify phases in pdosk routines Sync to trunk-686: clarify phases in pdosk routines	Nick Papior		6 years ago
686	Extend the scope of the 'spin-orbit-strength' flag to the 'o... Extend the scope of the 'spin-orbit-strength' flag to the 'offsite' flavor This is only for debugging and crude "so-susceptibility" purposes.	Alberto Garcia		6 years ago
685	Further control over the output of orbital magnetic moments Further control over the output of orbital magnetic moments For spin-orbit calculations, the orbital magnetic moments are only printed if the flag WriteOrbMom is set to .true.. Routine 'moments' has been slimmed down to remove the spin part, already done in 'mulliken', and the actual magnetic moments and not the angular momenta are printed. If MullikenInScf is .true., the information is printed at each scf step.	Alberto Garcia		6 years ago
684	Sync to trunk-684 (mulliken population fix for noncoll case) Sync to trunk-684 (mulliken population fix for noncoll case)	Alberto Garcia		6 years ago
683	Use all H components in pdos3g/3k Use all H components in pdos3g/3k Due to an oversight, the '2' and '6' components of H were not used to build the dense Hamiltonian prior to diagonalization in pdos3g/pdos3k.	Alberto Garcia		6 years ago
682	Unify treatment of Eso for 'onsite' and 'offsite' flavors Unify treatment of Eso for 'onsite' and 'offsite' flavors The spin-orbit energy is now handled by the single variable Eso for the two flavors. ( + update of 'offsite' tests to remove the '+deb' SO qualifier )	Alberto Garcia		6 years ago
681	Remove so_offsite debugging code Remove so_offsite debugging code	Alberto Garcia		6 years ago
680	Removal of dead code Removal of dead code	Alberto Garcia		6 years ago
679	Sync to trunk-683: spin monitoring, json timing report; i-PI... Sync to trunk-683: spin monitoring, json timing report; i-PI 'EXIT' fix * Spin monitoring during scf cycle If the fdf variable 'Spin.In.Scf' is set to 'true', the size and components of the (total) spin polarization will be printed at every scf step. This is analogous to the 'Mulliken.In.Scf' feature. The default for the Spin.In.SCF fdf flag is 'true' for calculations involving spin. A single line of spin information is printed, prefixed by ' spin-moment:'. Note that now, for each scf step, the spin and/or mulliken analyses are printed after the line showing the energies. (Note that NRTAB is still set at 128 temporarily) (Note that some makefiles in Util still need fixing)	Alberto Garcia		6 years ago
678	Sync to trunk-680 (speed-ups in transport) Sync to trunk-680 (speed-ups in transport)	Alberto Garcia		6 years ago
677	Sync to trunk-678 (empty commit for mulliken in SOC) Sync to trunk-678 (empty commit for mulliken in SOC) This patch has already been applied in this feature branch. It was backported to 4.1 and propagated for consistency.	Alberto Garcia		6 years ago
676	Sync to trunk-677: Fix some non-collinear spin issues Sync to trunk-677: Fix some non-collinear spin issues * Gamma-point calculations gave an incorrect y-component of the spin due to a sign convention problem in the building of the DM from the eigenvectors. The 'diag2g' and 'diag2k' routines now follow more closely the structure of the 'diag3g' and 'diag3k' routines. (Thanks to Nick Papior) ( + some minor fixes related to spin dimensions in I/O routines) ( + addition of 'print_spin' output when mulliken-in-scf is requested) ( + mulliken-in-scf done in 'mixer' only if mixing the DM)	Alberto Garcia		6 years ago

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