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degironc authored
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI. Two are currently used by QE, the third one implements the Davidson diagonalization within the Reverse Communication Interface paradigm, courtesy of Micael Oliveira. KS_Solvers routines depend only on lower level libraries, notably UtilXlib, LAXlib, (SCA)LAPACK, and BLAS. reorganization can be improved. For instance some duplicated routines like cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need to include KS_Solvers directories in the link step of many codes. Minimal changes to calling sequence have been made, essentially just adding h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a specific calling sequence ihardcode inside the routines that agree with PWSCF one). This could be avoided adopting the RCI paradigm. Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing even before on my laptop pw-b...
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