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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,96 @@ | ||
| #include <functional> | ||
| #include "module_base/module_device/types.h" | ||
| #include "module_hsolver/kernels/math_kernel_op.h" | ||
| #include <iostream> // for debugging | ||
| #include <vector> | ||
| namespace hsolver | ||
| { | ||
| /// @brief Transforming a single value, | ||
| namespace transfunc | ||
| { | ||
| template <typename T> T none(const T& x) { return x; } | ||
| template <typename T> T qe_pw(const T& x) { return 0.5 * (1.0 + x + sqrt(1 + (x - 1.0) * (x - 1.0))); } | ||
| } | ||
|
|
||
| template <typename T> | ||
| using Real = typename GetTypeReal<T>::type; | ||
|
|
||
| /// @brief to be called in the iterative eigensolver. | ||
| /// fixed parameters: object vector, eigenvalue, leading dimension, number of vectors | ||
| template <typename T> | ||
| using PreFunc = const std::function<void(T*, const Real<T>*, const size_t&, const size_t&)>; | ||
| // using PreFunc = std::function<void(T*, const Real<T>*, const int&, const int&)>; | ||
|
|
||
| /// type1: Divide transfunc(precon_vec - eigen_subspace[m]) for each vector[m] | ||
| ///$X \to (A-\lambda I)^{-1} X$ | ||
| // There may be other types of operation than this one. | ||
| template <typename T, typename Device = base_device::DEVICE_CPU> | ||
| void div_trans_prevec_minus_eigen(T* ptr, const Real<T>* eig, const size_t& dim, const size_t& nvec, | ||
| const Real<T>* const pre, Real<T>* const d_pre = nullptr, const std::function<Real<T>(const Real<T>&)>& transfunc = transfunc::none<Real<T>>) | ||
| { | ||
| using syncmem_var_h2d_op = base_device::memory::synchronize_memory_op<Real<T>, Device, base_device::DEVICE_CPU>; | ||
| std::vector<Real<T>> pre_trans(dim, 0.0); | ||
| const auto device = base_device::get_device_type<Device>({}); | ||
|
|
||
| for (int m = 0; m < nvec; m++) | ||
| { | ||
| T* const ptr_m = ptr + m * dim; | ||
| for (size_t i = 0; i < dim; i++) { pre_trans[i] = transfunc(pre[i] - eig[m]); } | ||
| std::cout << std::endl; | ||
| #if defined(__CUDA) || defined(__ROCM) | ||
| if (device == base_device::GpuDevice) | ||
| { | ||
| assert(d_pre); | ||
| syncmem_var_h2d_op()({}, {}, d_pre, pre_trans.data(), dim); | ||
| vector_div_vector_op<T, Device>()({}, dim, ptr_m, ptr_m, d_pre); | ||
| } | ||
| else | ||
| #endif | ||
| { | ||
| vector_div_vector_op<T, Device>()({}, dim, ptr_m, ptr_m, pre_trans.data()); | ||
| } | ||
| } | ||
| } | ||
|
|
||
| /// @brief A operator-like class of precondition function | ||
| /// to encapsulate the pre-allocation of memory on different devices before starting the iterative eigensolver. | ||
| /// One can pass the operatr() function of this class, or other custom lambdas/functions to eigensolvers. | ||
| template <typename T, typename Device = base_device::DEVICE_CPU> | ||
| struct PreOP | ||
| { | ||
| PreOP(const std::vector<Real<T>>& prevec, const std::function<Real<T>(const Real<T>&)>& transfunc = transfunc::none) | ||
| : PreOP<T, Device>(prevec.data(), prevec.size(), transfunc) {} | ||
| PreOP(const Real<T>* const prevec, const int& dim, const std::function<Real<T>(const Real<T>&)>& transfunc = transfunc::none) | ||
| : prevec_(prevec), dim_(dim), transfunc_(transfunc), | ||
| dev_(base_device::get_device_type<Device>({})) | ||
| { | ||
| #if defined(__CUDA) || defined(__ROCM) | ||
| if (this->dev_ == base_device::GpuDevice) { resmem_real_op<T, Device>()({}, this->d_prevec_, dim_); } | ||
| #endif | ||
| } | ||
| PreOP(const PreOP& other) = delete; | ||
| ~PreOP() { | ||
| #if defined(__CUDA) || defined(__ROCM) | ||
| if (this->dev_ == base_device::GpuDevice) { delmem_real_op<T, Device>()({}, this->d_precondition); } | ||
| #endif | ||
| } | ||
| void operator()(T* ptr, const Real<T>* eig, const size_t& dim, const size_t& nvec) const | ||
| { | ||
| assert(dim <= dim_); | ||
| div_trans_prevec_minus_eigen<T, Device>(ptr, eig, dim, nvec, prevec_, d_prevec_, transfunc_); | ||
| } | ||
| private: | ||
| const Real<T>* const prevec_; | ||
| const int dim_; | ||
| Real<T>* d_prevec_; | ||
| const std::function<Real<T>(const Real<T>&)> transfunc_; | ||
| const base_device::AbacusDevice_t dev_; | ||
| }; | ||
|
|
||
| /// @brief Bind a PreOP object to a function | ||
| template <typename T, typename Device> | ||
| PreFunc<T> bind_pre_op(const PreOP<T, Device>& pre_op) | ||
| { | ||
| return std::bind(&PreOP<T, Device>::operator(), &pre_op, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
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| @@ -1 +1 @@ | ||
| totexcitationenergyref 0.784274 | ||
| totexcitationenergyref 0.786881 |