Merge release #398
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Merge release #398
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* have them work in debug mode too
* Update use of DM in restart
* enable tests when old link present
* simply use a smaller domain/mesh
* some functions were called at random places and confusing
* use added integer only in case of fail/retry
* Fix error code used by MPI_Abort
* enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu>
* remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes
* exposed by porting on new environment
* strengthen testing by swapping ions in testRestartEnergyAndForces
* make double precision consistent with mixed-precision
* Assume subdivx=1 in ExtendedGridOrbitals
* Fix several compiler warnings
* Move Hloc Timer to not include ghosts value filling * Remove double counted Timer in KBPsiMatrixSparse * Remove unused code in KBPsiMatrixSparse
* Use more shared_ptr in OrbitalsPreconditioning * Template OrbitalsPreconditioning on P datatype
* Refactor H application and R computation * Rm optional args to Hamiltonian::addHlocal2matrix()
* affecting Davidson only
* was failing in some assert
* Template Hartree_CG on preconditioner data type * Enable runtime precision selection for Hatree_CG preconditioner
* Redesign OrbitalsPreconditioning * Make orbitals preconditioner precision a runtime option
* Use delta potential in Davidson and MVP
…leanup. (#395) * Add input option for PCG convergence tolerance. * Change default options for PCG * Renamed CG to PCG in input files. * Updated build script for LC - build.pel
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