diff --git a/my_pyscf/lassi/excitations.py b/my_pyscf/lassi/excitations.py index 47654f10..70ff66a3 100644 --- a/my_pyscf/lassi/excitations.py +++ b/my_pyscf/lassi/excitations.py @@ -12,6 +12,8 @@ from pyscf.lib import temporary_env op = (op_o0, op_o1) +LOWEST_REFOVLP_EIGVAL_THRESH = getattr (__config__, 'lassi_excitations_refovlp_eigval_thresh', 1e-8) + def only_ground_states (ci0): '''For a list of sequences of CI vectors in the same Hilbert space, generate a list in which all but the first element of each sequence @@ -24,7 +26,7 @@ def only_ground_states (ci0): ci1.append (c) return ci1 -def lowest_refovlp_eigval (ham_pq, ovlp_thresh=1e-8): +def lowest_refovlp_eigval (ham_pq, ovlp_thresh=LOWEST_REFOVLP_EIGVAL_THRESH): ''' Return the lowest eigenvalue of the matrix ham_pq, whose corresponding eigenvector has nonzero overlap with the first basis function. ''' e_all, u_all = linalg.eigh (ham_pq)