lp:~dikan.va/siesta/thtr-func-self-test-example-Jks

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783. By Vladimir Dikan <email address hidden> on 2019-10-01

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> on 2019-09-29

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> on 2019-09-28

Data saved from base step is used to compute psi-s in virtual step

780. By Vladimir Dikan <email address hidden> on 2019-09-28

rearrange virtual step data & subroutines

In order to resolve circular imports, virtual_step_md is split into
modules for interstitial system data storage and procedures.

Trivial subriutins for saving/restoring parameters of system in
question between Base and Virtual steps (forces, positions,
velocities) are moved out of m_virtual_step_procs and put under siesta
program contains-statement for clarity.

779. By Vladimir Dikan <email address hidden> on 2019-09-23

psi_dot_c: all three multiplication rows in place

778. By Vladimir Dikan <email address hidden> on 2019-09-23

optimized loop for matmul scheme in psi_dot_c

777. By Vladimir Dikan <email address hidden> on 2019-09-21

2nd row of psi_dot_c comp. scheme is computed

And is compared to the "functional" approach made for self-test.

The grouping of matrix multiplications differs,
yet the results are the same (associativity).

Further TODOs:
- the rest of the contractions
- computation of Jks
- moving of the "test" module to a separate branch, use it for references

776. By Vladimir Dikan <email address hidden> on 2019-09-18

Fixed bug with deletion of gradS between MD steps

775. By Vladimir Dikan <email address hidden> on 2019-09-15

cleanup: removed standalone compute_psi_hat_c

774. By Vladimir Dikan <email address hidden> on 2019-09-15

Init test for psi_dot_c computation in ks_flux_procs