fix pyabacus

Author: haozhihan

python/pyabacus/src/hsolver/py_diago_david.hpp

@@ -104,6 +104,7 @@ class PyDiagoDavid
         std::vector<double> precond_vec,
         int dav_ndim,
         double tol,
+        std::vector<double> diag_ethr,
         int max_iter,
         bool use_paw,
         hsolver::diag_comm_info comm_info
@@ -146,7 +147,7 @@ class PyDiagoDavid
             comm_info
         );
 
-        return obj->diag(hpsi_func, spsi_func, nbasis, psi, eigenvalue, tol, max_iter);
+        return obj->diag(hpsi_func, spsi_func, nbasis, psi, eigenvalue, diag_ethr, max_iter);
     }
 
 private:

python/pyabacus/src/pyabacus/hsolver/_hsolver.py

@@ -117,6 +117,7 @@ def davidson(
     precondition: NDArray[np.float64],
     dav_ndim: int = 2,
     tol: float = 1e-2,
+    diag_ethr: Union[List[float], None] = None,
     max_iter: int = 1000,
     use_paw: bool = False,
     # scf_type: bool = False
@@ -164,12 +165,16 @@ def davidson(
     _diago_obj_david.init_eigenvalue()
 
     comm_info = diag_comm_info(0, 1)
+
+    if diag_ethr is None:
+        diag_ethr = [tol] * num_eigs
 
     _ = _diago_obj_david.diag(
         mvv_op,
         precondition,
         dav_ndim,
         tol,
+        diag_ethr,
         max_iter,
         use_paw,
         comm_info