fix bug in BPCG

Author: Qianruipku

source/module_hsolver/diago_bpcg.cpp

@@ -96,7 +96,7 @@ void DiagoBPCG<T, Device>::line_minimize(
     ct::Tensor& psi_out,
     ct::Tensor& hpsi_out)
 {
-    line_minimize_with_block_op()(grad_in.data<T>(), hgrad_in.data<T>(), psi_out.data<T>(), hpsi_out.data<T>(), this->n_basis, this->n_basis, this->n_band_l);
+    line_minimize_with_block_op()(grad_in.data<T>(), hgrad_in.data<T>(), psi_out.data<T>(), hpsi_out.data<T>(), this->n_dim, this->n_basis, this->n_band_l);
 }
 
 
@@ -142,7 +142,7 @@ void DiagoBPCG<T, Device>::calc_grad_with_block(
 			hpsi_in.data<T>(), 
 			grad_out.data<T>(), 
 			grad_old_out.data<T>(), 
-			this->n_basis, 
+			this->n_dim, 
 			this->n_basis, 
 			this->n_band_l);
 }

tests/integrate/102_PW_BPCG_BP/result.ref

@@ -1,8 +1,8 @@
-etotref -4869.74705201
-etotperatomref -2434.87352600
-totalforceref 5.19522000
-totalstressref 37241.49490600
+etotref -4869.7470520063843651
+etotperatomref -2434.8735260032
+totalforceref 5.194830
+totalstressref 37241.448435
 pointgroupref C_1
 spacegroupref C_1
 nksibzref 8
-totaltimeref 10.37
+totaltimeref 5.42