deepmodeling · mohanchen · Oct 23, 2024 · Oct 18, 2024 · Oct 22, 2024 · Oct 22, 2024
diff --git a/source/module_hsolver/diagh.h b/source/module_hsolver/diagh.h
@@ -12,15 +12,6 @@
 #include "mpi.h"
 #endif
 
-// template <typename T>
-// struct const_nums
-// {
-//     const_nums();
-//     T zero;
-//     T one;
-//     T neg_one;
-// };
-
 namespace hsolver
 {
 

diff --git a/source/module_hsolver/diago_bpcg.h b/source/module_hsolver/diago_bpcg.h
@@ -1,8 +1,7 @@
 #ifndef DIAGO_BPCG_H_
 #define DIAGO_BPCG_H_
 
-#include "diagh.h"
-#include "module_base/complexmatrix.h"
+#include "module_hamilt_general/hamilt.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 
 #include "module_base/module_device/types.h"

diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp
@@ -8,6 +8,8 @@
 #include <module_base/memory.h>
 #include <module_base/parallel_reduce.h>
 #include <module_base/timer.h>
+#include <module_base/tool_title.h>             // ModuleBase::TITLE
+#include <module_base/global_function.h>        // ModuleBase::GlobalFunc::NOTE
 #include <module_hsolver/diago_cg.h>
 
 using namespace hsolver;

diff --git a/source/module_hsolver/diago_cg.h b/source/module_hsolver/diago_cg.h
@@ -4,7 +4,6 @@
 #include <functional>
 
 #include <module_base/macros.h>
-#include <module_hsolver/diagh.h>
 #include <module_hsolver/kernels/math_kernel_op.h>
 
 #include <ATen/core/tensor.h>

diff --git a/source/module_hsolver/diago_cusolver.h b/source/module_hsolver/diago_cusolver.h
@@ -1,7 +1,8 @@
 #ifndef DIAGOCUSOLVER_H
 #define DIAGOCUSOLVER_H
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 #include "module_hsolver/kernels/cuda/diag_cusolver.cuh"
 // #include "module_hsolver/kernels/cuda/dngvd_op.cu"

diff --git a/source/module_hsolver/diago_cusolvermp.h b/source/module_hsolver/diago_cusolvermp.h
@@ -2,7 +2,7 @@
 #define DIAGO_CUSOLVERMPH
 
 #ifdef __CUSOLVERMP
-#include "diagh.h"
+#include "module_hamilt_general/hamilt.h"
 #include "module_base/macros.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 #include "module_hsolver/kernels/cuda/diag_cusolvermp.cuh"

diff --git a/source/module_hsolver/diago_dav_subspace.h b/source/module_hsolver/diago_dav_subspace.h
@@ -1,10 +1,14 @@
 #ifndef DIAGO_NEW_DAV_H
 #define DIAGO_NEW_DAV_H
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_base/module_device/device.h"   // base_device
+#include "module_base/module_device/memory_op.h"// base_device::memory"
+
 #include "module_hsolver/diag_comm_info.h"
 #include "module_hsolver/diag_const_nums.h"
 
+#include <vector>
 #include <functional>
 
 namespace hsolver

diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp
@@ -1,6 +1,7 @@
 #include "diago_david.h"
 
-#include "module_base/timer.h"
+#include "module_base/timer.h"                  // ModuleBase::timer::tick
+#include "module_base/tool_title.h"             // ModuleBase::TITLE
 #include "module_base/module_device/device.h"
 
 #include "module_hsolver/kernels/dngvd_op.h"

diff --git a/source/module_hsolver/diago_david.h b/source/module_hsolver/diago_david.h
@@ -1,9 +1,15 @@
 #ifndef DIAGODAVID_H
 #define DIAGODAVID_H
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_base/module_device/device.h"   // base_device
+#include "module_base/module_device/memory_op.h"// base_device::memory
+
 #include "module_hsolver/diag_comm_info.h"
 
+#include <vector>
+#include <functional>
+
 namespace hsolver
 {
 
@@ -199,7 +205,7 @@ class DiagoDavid
     using syncmem_h2d_op = base_device::memory::synchronize_memory_op<T, Device, base_device::DEVICE_CPU>;
     using syncmem_d2h_op = base_device::memory::synchronize_memory_op<T, base_device::DEVICE_CPU, Device>;
 
-    using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
+    // using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info; // Dependence of hpsi removed
 
     const T *one = nullptr, *zero = nullptr, *neg_one = nullptr;
     const T one_ = static_cast<T>(1.0), zero_ = static_cast<T>(0.0), neg_one_ = static_cast<T>(-1.0);

diff --git a/source/module_hsolver/diago_elpa.h b/source/module_hsolver/diago_elpa.h
@@ -1,7 +1,8 @@
 #ifndef DIAGOELPA_H
 #define DIAGOELPA_H
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 
 namespace hsolver

diff --git a/source/module_hsolver/diago_elpa_native.h b/source/module_hsolver/diago_elpa_native.h
@@ -1,7 +1,8 @@
 #ifndef DIAGOELPANATIVE_H
 #define DIAGOELPANATIVE_H
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 
 namespace hsolver

diff --git a/source/module_hsolver/diago_lapack.h b/source/module_hsolver/diago_lapack.h
@@ -8,8 +8,8 @@
 #ifndef DIAGOLAPACK_H
 #define DIAGOLAPACK_H
 
-#include "diagh.h"
-#include "module_base/complexmatrix.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
 #include "module_base/matrix.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 

diff --git a/source/module_hsolver/diago_pexsi.h b/source/module_hsolver/diago_pexsi.h
@@ -3,7 +3,8 @@
 
 #include <vector>
 #include <memory>
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
 #include "module_base/global_variable.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
 #include "module_pexsi/pexsi_solver.h"

diff --git a/source/module_hsolver/diago_scalapack.h b/source/module_hsolver/diago_scalapack.h
@@ -12,7 +12,9 @@
 #include <utility>
 #include <vector>
 
-#include "diagh.h"
+#include "module_base/macros.h"   // GetRealType
+#include "module_hamilt_general/hamilt.h"
+#include "module_psi/psi.h"
 #include "module_base/complexmatrix.h"
 #include "module_base/matrix.h"
 #include "module_basis/module_ao/parallel_orbitals.h"

diff --git a/source/module_hsolver/hsolver.h b/source/module_hsolver/hsolver.h
@@ -1,7 +1,6 @@
 #ifndef HSOLVER_H
 #define HSOLVER_H
 
-#include "diagh.h"
 #include "module_base/macros.h"
 #include "module_elecstate/elecstate.h"
 #include "module_hamilt_general/hamilt.h"

diff --git a/source/module_hsolver/hsolver_lcaopw.cpp b/source/module_hsolver/hsolver_lcaopw.cpp
@@ -8,7 +8,6 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h"
 #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
-#include "module_hsolver/diagh.h"
 #include "module_hsolver/diago_iter_assist.h"
 #include "module_parameter/parameter.h"
 

diff --git a/source/module_hsolver/test/diago_lapack_test.cpp b/source/module_hsolver/test/diago_lapack_test.cpp
@@ -127,7 +127,6 @@ class DiagoLapackPrepare
     std::vector<T> h;
     std::vector<T> s;
     HamiltTEST<T> hmtest;
-    // hsolver::DiagH<T>* dh = nullptr;
     psi::Psi<T> psi;
     std::vector<double> e_solver;
     std::vector<double> e_lapack;

diff --git a/source/module_hsolver/test/diago_lcao_test.cpp b/source/module_hsolver/test/diago_lcao_test.cpp
@@ -95,7 +95,6 @@ class DiagoPrepare
     std::vector<T> s;
     std::vector<T> h_local;
     std::vector<T> s_local;
-    // hsolver::DiagH<T>* dh = 0;
     psi::Psi<T> psi;
     std::vector<double> e_solver;
     std::vector<double> e_lapack;