update pyabacus

Author: haozhihan

python/pyabacus/src/hsolver/py_diago_cg.hpp

@@ -114,13 +114,13 @@ class PyDiagoCG
         );
     }
 
-    void diag(
-        std::function<py::array_t<std::complex<double>>(py::array_t<std::complex<double>>)> mm_op,
-        int diag_ndim,
-        double tol,
-        bool need_subspace,
-        bool scf_type,
-        int nproc_in_pool = 1
+    void diag(std::function<py::array_t<std::complex<double>>(py::array_t<std::complex<double>>)> mm_op,
+              int diag_ndim,
+              double tol,
+              const std::vector<double>& diag_ethr,
+              bool need_subspace,
+              bool scf_type,
+              int nproc_in_pool = 1
     ) {
         const std::string basis_type = "pw";
         const std::string calculation = scf_type ? "scf" : "nscf";
@@ -171,7 +171,7 @@ class PyDiagoCG
             nproc_in_pool
         );
 
-        cg->diag(hpsi_func, spsi_func, *psi, *eig, *prec);
+        cg->diag(hpsi_func, spsi_func, *psi, *eig, diag_ethr, *prec);
     }
 
 private:

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

@@ -244,6 +244,8 @@ def cg(
         if init_v.ndim == 2:
             init_v = init_v.T
         init_v = init_v.flatten().astype(np.complex128, order='C')
+
+    diag_ethr = [tol] * num_eigs
 
     _diago_obj_cg = diago_cg(dim, num_eigs)
     _diago_obj_cg.set_psi(init_v)
@@ -255,6 +257,7 @@ def cg(
         mvv_op,
         max_iter, 
         tol,
+        diag_ethr
         need_subspace,
         scf_type,
         nproc_in_pool