lp:~dikan.va/siesta/trunk-thtr
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Vladimir Dikan
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Recent revisions
- 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.
- 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` - 782. By Vladimir Dikan <email address hidden>
-
Jks component of heat flux
Had to add storage for R-matrix to `m_ks_flux_data`
Need to organize `m_ks_flux_procs`
- 781. By Vladimir Dikan <email address hidden>
-
Data saved from base step is used to compute psi-s in virtual step
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