lp:~albertog/siesta/4.0-spin

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Merged into lp:siesta/4.0 at revision 562

Nick Papior: Approve on 2018-04-11

Diff: 502 lines (+195/-88)

15 files modified

Docs/compatibility.tex (+5/-0)
Src/Makefile (+7/-7)
Src/compute_dm.F (+1/-9)
Src/mixer.F (+1/-1)
Src/mulliken.F (+29/-17)
Src/new_dm.F (+1/-43)
Src/print_spin.F90 (+9/-7)
Src/read_options.F90 (+1/-0)
Src/scfconvergence_test.F (+19/-0)
Src/siesta_options.F90 (+2/-1)
Src/state_init.F (+2/-0)
Util/DensityMatrix/README (+4/-0)
Util/DensityMatrix/dm_noncol_sign_flip4.f90 (+108/-0)
Util/DensityMatrix/makefile (+5/-2)
version.info (+1/-1)

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560. By Alberto Garcia on 2018-04-11

Add program to flip the sign of DM(4) for non-coll calculations

559. By Alberto Garcia on 2018-04-11

Sync to 4.0 r561

558. By Alberto Garcia on 2018-04-09

Make spin monitoring the default for spin-polarized calculations

The default for the Spin.In.SCF fdf flag is now (nspin>1), thus
enabling monitoring for spin-polarized calculations by default.

( + cosmetic changes in spin moment printing, and the spnvec routine)

557. By Alberto Garcia on 2018-04-06

Use explicitly the same D12 sign-convention as in SOC versions

In the non-collinear case, the code is actually using internally the
same sign convention for the "up-down" components of H and the DM as
the spin-orbit (SOC) versions: The building of the dense Hamiltonian
has the same form and the off-diagonal components of Vxc are
identical. Routines diag2g and diag2k are actually computing the right
DM, but with DM* as an intermediate step.

By changing the interface to the outside world, namely the
correspondence between spin angles and the DM in new_dm, and the
calculation of the spin (actually moment) components in spnvec, the
code can now interoperate (i.e., reuse DMs) with the SOC versions.

556. By Alberto Garcia on 2018-04-06

Refinements to spin and mulliken monitoring during scf cycle

For each scf step, the spin and mulliken analyses are printed *after* the
line showing the energies.

A single line of spin information is printed, prefixed by ' spin:'.

555. By Alberto Garcia on 2018-04-06

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 initial spin polarization for every geometry iteration is also
printed in 'state_init', replacing the similar calls in 'new_dm'.

554. By Alberto Garcia on 2018-03-05

Fix print_spin. Calls in compute_dm (wrapped) and new_dm

553. By Nick Papior on 2018-01-04

Possible bugfix for paralleloverk with k-grid in SCF, and Gamma in PDOS

This is strictly not required in 4.0, but in the later versions this
is necessary.
This commit fixes the inconsistency of updating the "global" parallel-overk.

552. By Nick Papior on 2018-01-04

Added a test for PDOS using the Gamma-only for kpoint calculations

551. By Nick Papior on 2017-12-28

Fixed spin-polarized pdos.xml writing

Wrong code in r550.