lp:~dikan.va/siesta/merge_thtr_edens

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742. By Vladimir Dikan <email address hidden> on 2019-07-16

cleanup after merge of `virtual_step_md`

741. By Vladimir Dikan <email address hidden> on 2019-07-16

Reset Rho_deriv at every virtual step

...and re-allocate at every base step.

Since Dscf is used as source, resetting is performed to
follow chenges in the shape of Dscf.
Addition of buffer distance for overlap check might be
necessary in future to match change in sparsity pattern
of Dscf when moved during virtual step.

740. By Vladimir Dikan <email address hidden> on 2019-07-16

timer(IterGeom) fix for 2step MD

739. By Vladimir Dikan <email address hidden> on 2019-07-15

introduced Rho_deriv for Jks-flux

738. By Vladimir Dikan <email address hidden> on 2019-07-15

call `init_virtual_step_md` after first call to `siesta_forces`

737. By Vladimir Dikan <email address hidden> on 2019-07-14

merged with virtual_step_md

Module m_virtual_step_md contains subroutines for refactoring -
extraction of two-step (virtual-step) MD logic out of `siesta.F`.

736. By Vladimir Dikan <email address hidden> on 2019-07-12

merge trunk-thtr into edens

The straight-forward merge does not seem to have bugs
with CML output and timer('IterGeom').

735. By Vladimir Dikan <email address hidden> on 2018-12-12

Skip virtual step for K components output

734. By Vladimir Dikan on 2018-12-10

memory leak removed

733. By Vladimir Dikan <email address hidden> on 2018-11-22

applied md patch