Direct merge into master branch of initial BSC changes The changes along the BSC branches, up to the end of the restructuring of siesta.F and associated changes, have been merged into a direct descendant of the main development line. The BSC work originally started as a branch of siesta-devel--reference--2.1--patch-29. Development along 2.1 continued, and a new continuation branch 2.3 has been created specifically for this merge.
Main patches applied:
* ref@bsc--2007/siesta-bsc--master--2.1--base-0 tag of siesta@uam.es--2006/siesta-bsc--reference--2.1--patch-7
* ref@bsc--2007/siesta-bsc--master--2.1--patch-1 Use of xalast in analysis routines. Exit of geometry loop
* ref@bsc--2007/siesta-bsc--master--2.1--patch-2 Creation of a module to hold the siesta options
* ref@bsc--2007/siesta-bsc--master--2.1--patch-3 New geometry module
* ref@bsc--2007/siesta-bsc--master--2.1--patch-4 New stub module for sparse matrices
* ref@bsc--2007/siesta-bsc--master--2.1--patch-5 More options for running tests
* ref@bsc--2007/siesta-bsc--master--2.1--patch-6 Encapsulation of k-point handling
* ref@bsc--2007/siesta-bsc--master--2.1--patch-7 Initialize iza in struct_init
* ref@bsc--2007/siesta-bsc--master--2.1--patch-8 Siesta_todo slimming by M. Quero
* ref@bsc--2007/siesta-bsc--master--2.1--patch-9 Fix import of no_l in born_charge
* ref@bsc--2007/siesta-bsc--master--2.1--patch-10 Some conversions to Fortran90 by M. Quero
* ref@bsc--2007/siesta-bsc--master--2.1--patch-11 Fourth session at the BSC
* ref@bsc--2007/siesta-bsc--master--2.1--patch-12 Clarification of the scope of the stress variables
* ref@bsc--2007/siesta-bsc--master--2.1--patch-13 Creation of siesta_forces
* ref@bsc--2007/siesta-bsc--master--2.1--patch-14 Replacement of some allocatables by pointers and automatics
* ref@bsc--2007/siesta-bsc--master--2.1--patch-15 New m_energies and m_steps modules. Back to old k-point behavior
* ref@bsc--2007/siesta-bsc--master--2.1--patch-16 Merge of removal of integer and real variables from siesta_todo
* ref@bsc--2007/siesta-bsc--master--2.1--patch-17 Fixes for troublesome bugs in reference code
* ref@bsc--2007/siesta-bsc--master--2.1--patch-18 Final cleanup of siesta_todo
* ref@bsc--2007/siesta-bsc--master--2.1--patch-19 Add character(len=*) routines to alloc.F90
* ref@bsc--2007/siesta-bsc--master--2.1--patch-20 Pointers in fixed and setspatial. si2x1h test added to bsc-Makefile
* ref@bsc--2007/siesta-bsc--master--2.1--patch-21 Re-organization of pulay module
* ref@bsc--2007/siesta-bsc--master--2.1--patch-22 Reorganization of hsparse/xijorb calls with new neighbor module
* ref@bsc--2007/siesta-bsc--master--2.1--patch-23 VPATH-aware compilation for multiple executable versions
* ref@bsc--2007/siesta-bsc--master--2.1--patch-24 Allocatables to pointers I
* ref@bsc--2007/siesta-bsc--master--2.1--patch-25 Allocatables to pointers II
* ref@bsc--2007/siesta-bsc--master--2.1--patch-26 Allocatables to pointers III
* ref@bsc--2007/siesta-bsc--master--2.1--patch-27 Allocatables to pointers IV -- new neighbor code + nspecies fix
* ref@bsc--2007/siesta-bsc--master--2.1--patch-28 Explicit array-ness in calls in initatom and cellxc
* ref@bsc--2007/siesta-bsc--master--2.1--patch-29 Fix wrong allocations in cellxc.F
* ref@bsc--2007/siesta-bsc--master--2.1--patch-30 Explicit array extents in initatom.f
* ref@bsc--2007/siesta-bsc--master--2.1--patch-31 Avoid shrinking of density-matrix arrays for extrapol.
* ref@bsc--2007/siesta-bsc--master--2.1--patch-32 Fix typo in state_init.F
* ref@bsc--2007/siesta-bsc--master--2.1--patch-33 Execute SCF loop when nscf=1
* ref@bsc--2007/siesta-bsc--master--2.1--patch-34 Clarify bounds of SCF loop in siesta_forces.
* ref@bsc--2007/siesta-bsc--master--2.2--base-0 tag of ref@bsc--2007/siesta-bsc--master--2.1--patch-31
* ref@bsc--2007/siesta-bsc--master--2.3--base-0 tag of ref@bsc--2007/siesta-bsc--master--2.2--base-0