Merge branch 'TDDFT_GPU_phase_1' of github.com:AsTonyshment/abacus-develop into TDDFT_GPU_phase_1

Author: AsTonyshment

source/module_base/module_container/ATen/core/tensor.cpp

@@ -53,7 +53,8 @@ Tensor::Tensor(Tensor&& other) noexcept
 // However, Our subclass TensorMap, etc., do not own resources.
 // So, we do not need to declare a virtual destructor here.
 Tensor::~Tensor() {
-    if (buffer_) buffer_->unref();
+    if (buffer_) { buffer_->unref();
+}
 }
 
 // Get the data type of the tensor.
@@ -223,7 +224,8 @@ Tensor& Tensor::operator=(const Tensor& other) {
     this->device_ = other.device_;
     this->data_type_ = other.data_type_;
     this->shape_ = other.shape_;
-    if (buffer_) buffer_->unref();
+    if (buffer_) { buffer_->unref();
+}
 
     this->buffer_ = new TensorBuffer(GetAllocator(device_), shape_.NumElements() * SizeOfType(data_type_));
 
@@ -241,7 +243,8 @@ Tensor& Tensor::operator=(Tensor&& other) noexcept {
     this->data_type_ = other.data_type_;
     this->shape_ = other.shape_;
 
-    if (buffer_) buffer_->unref();  // Release current resource
+    if (buffer_) { buffer_->unref();  // Release current resource
+}
     this->buffer_ = other.buffer_;
     other.buffer_ = nullptr;        // Reset the other TensorBuffer.
     return *this;
@@ -284,7 +287,8 @@ bool Tensor::AllocateFrom(const Tensor& other, const TensorShape& shape) {
     data_type_ = other.data_type_;
     device_ = other.device_;
     shape_ = shape;
-    if (buffer_) buffer_->unref();
+    if (buffer_) { buffer_->unref();
+}
     buffer_ = new TensorBuffer(GetAllocator(device_), shape_.NumElements() * SizeOfType(data_type_));
     return true;
 }
@@ -324,6 +328,7 @@ Tensor Tensor::operator[](const int& index) const {
 // Overloaded operator<< for the Tensor class.
 std::ostream& operator<<(std::ostream& os, const Tensor& tensor) {
     std::ios::fmtflags flag(os.flags());
+    std::streamsize precision = os.precision(); // save the current precision
     const int64_t num_elements = tensor.NumElements();
     const DataType data_type = tensor.data_type();
     const DeviceType device_type = tensor.device_type();
@@ -398,6 +403,7 @@ std::ostream& operator<<(std::ostream& os, const Tensor& tensor) {
 #endif
     // restore the os settings
     os.flags(flag);
+    os.precision(precision); // restore the precision
     return os;
 }
 

source/module_cell/read_stru.cpp

@@ -5,8 +5,8 @@
 namespace unitcell
 {
     bool check_tau(const Atom* atoms,
-                   const int ntype,
-                   const int lat0) 
+                   const int& ntype,
+                   const double& lat0) 
     {
         ModuleBase::TITLE("UnitCell","check_tau");
         ModuleBase::timer::tick("UnitCell","check_tau");

source/module_cell/read_stru.h

@@ -6,8 +6,8 @@
 namespace unitcell
 {
     bool check_tau(const Atom* atoms,
-                   const int ntype,
-                   const int lat0);
+                   const int& ntype,
+                   const double& lat0);
 
     bool read_atom_species(std::ifstream& ifa,
                           std::ofstream& ofs_running,

source/module_cell/test/unitcell_test.cpp

@@ -753,7 +753,7 @@ TEST_F(UcellTest, CheckDTau)
     }
 }
 
-TEST_F(UcellTest, CheckTau)
+TEST_F(UcellTest, CheckTauFalse)
 {
     UcellTestPrepare utp = UcellTestLib["C1H2-CheckTau"];
     PARAM.input.relax_new = utp.relax_new;
@@ -769,6 +769,33 @@ TEST_F(UcellTest, CheckTau)
     remove("checktau_warning");
 }
 
+TEST_F(UcellTest, CheckTauTrue)
+{
+    UcellTestPrepare utp = UcellTestLib["C1H2-CheckTau"];
+    PARAM.input.relax_new = utp.relax_new;
+    ucell = utp.SetUcellInfo();
+    GlobalV::ofs_warning.open("checktau_warning");
+    int atom=0;
+    //cause the ucell->lat0 is 0.5,if the type of the check_tau has 
+    //an int type,it will set to zero,and it will not pass the unittest
+    ucell->lat0=0.5;
+    ucell->nat=3;
+    for (int it=0;it<ucell->ntype;it++)
+    {
+        for(int ia=0; ia<ucell->atoms[it].na; ++ia)
+        {
+            
+            for (int i=0;i<3;i++)
+            {
+                ucell->atoms[it].tau[ia][i]=((atom+i)/(ucell->nat*3.0));
+            }
+            atom+=3;
+        }
+    }
+    EXPECT_EQ(unitcell::check_tau(ucell->atoms ,ucell->ntype, ucell->lat0),true);
+    GlobalV::ofs_warning.close();
+}
+
 TEST_F(UcellTest, SelectiveDynamics)
 {
     UcellTestPrepare utp = UcellTestLib["C1H2-SD"];