574
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Alberto Garcia |
6 years ago
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573
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Nick Papior |
6 years ago
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572
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Nick Papior |
6 years ago
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571
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Nick Papior |
6 years ago
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570
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Alberto Garcia |
6 years ago
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569
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Alberto Garcia |
6 years ago
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568
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Alberto Garcia |
6 years ago
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567
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Alberto Garcia |
6 years ago
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566
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Alberto Garcia |
6 years ago
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565
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Nick Papior |
6 years ago
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564
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Alberto Garcia |
6 years ago
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563
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Alberto Garcia |
6 years ago
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562
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Spin monitoring in scf cycle. Clarification of sign convention for DM * 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.
The initial spin polarization for every geometry iteration is also printed in 'state_init', replacing the similar calls in 'new_dm'.
* Use explicitly the same DM_12 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-capable (SOC) versions (>= 4.1): 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 using the same convention, 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.
In order to reuse DM information produced by previous versions of the program in the non-collinear case, the sign of D(4) of the old DM has to be changed. This can be achieved with the dm_noncol_sign_flip4 program in Util/DensityMatrix.
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Alberto Garcia |
6 years ago
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561
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Alberto Garcia |
6 years ago
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Alberto Garcia |
6 years ago
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559
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Nick Papior |
6 years ago
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558
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Alberto Garcia |
6 years ago
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557
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Nick Papior |
6 years ago
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556
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Nick Papior |
6 years ago
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555
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Nick Papior |
6 years ago
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