solver_dir - Number of wavefunction updates per call to the eigensolver.
integer; > 0; 2 (esmethod = CG), 10 (es%o%method = GCG), 10 (es%o%method = BD)
eigensolver_mod; eigensolver_obj; es%o%max_dir
default is used
solver_method - Type of eigensolver to use.
character; CG, GCG, BD; BD
eigensolver_mod; eigensolver_obj; es%o%method
default is used
CG invokes a conjugate gradients solver
GCG invokes a Grassman conjugate gradients solver
BD invokes a block Davidson solver
solver_tol - Tolerance used to determine convergence of the wavefunctions in the eigensolver.
real number; > 0.0; 1.0e-4 (esmethod = CG), 1.0e-5 (es%o%method = GCG), 1.0e-4 (es%o%method = BD)
eigensolver_mod; eigensolver_obj; es%o%res_tol
default is used
Tolerance refers to the largest wavefunction residual

« Iterative Solver | TOC | Charge Defects »