Siesta

lp:~dikan.va/siesta/thtr-dm-deriv-output

Created by Vladimir Dikan and last modified
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Owner:
Vladimir Dikan
Project:
Siesta
Status:
Development

Recent revisions

792. By Vladimir Dikan <email address hidden>

Corrected temp fdf settings for deriv output

791. By Vladimir Dikan <email address hidden>

fixed bug with arity of velocities and coords

790. By Vladimir Dikan <email address hidden>

Output of Dscf_deriv instead of Dscf into DM.nc

789. By Vladimir Dikan <email address hidden>

Dscf_deriv pointer has same dimensions as Dscf

Still only one spin component in ks_flux_procs

788. By Vladimir Dikan <email address hidden>

Conditional for `hsparse`

Triggers warning on line #442

787. By Vladimir Dikan <email address hidden>

Number of wavefunctions turned into an input to Jks procs

786. By Vladimir Dikan <email address hidden>

base_sparsity_pattern passed

But still need to deal with hsparse

785. By Vladimir Dikan <email address hidden>

passing base_step_sparse_pattern to virtual step

Without touching hsparse in state_init. No sure if it's correct.

784. By Vladimir Dikan <email address hidden>

Removed self-test from compute_psi_dot_c

783. By Vladimir Dikan <email address hidden>

KS_flucs_procs refactoring

Explicit allocations of psi-arrays in `compute_Jks`.
H -> H + eo in `compute_Jks`

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