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LRCG (#5399)
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‎docs/advanced/input_files/input-main.md‎

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@@ -3925,7 +3925,7 @@ Currently supported: `RPA`, `LDA`, `PBE`, `HSE`, `HF`.
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- **Type**: String
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- **Description**: The method to solve the Casida equation $AX=\Omega X$ in LR-TDDFT under Tamm-Dancoff approximation (TDA), where $A_{ai,bj}=(\epsilon_a-\epsilon_i)\delta_{ij}\delta_{ab}+(ai|f_{Hxc}|bj)+\alpha_{EX}(ab|ij)$ is the particle-hole excitation matrix and $X$ is the transition amplitude.
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- `dav`: Construct $AX$ and diagonalize the Hamiltonian matrix iteratively with Davidson algorithm.
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- `dav`/`dav_subspace`/ `cg`: Construct $AX$ and diagonalize the Hamiltonian matrix iteratively with Davidson/Non-ortho-Davidson/CG algorithm.
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- `lapack`: Construct the full $A$ matrix and directly diagonalize with LAPACK.
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- `spectrum`: Calculate absorption spectrum only without solving Casida equation. The `OUT.${suffix}/` directory should contain the
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files for LR-TDDFT eigenstates and eigenvalues, i.e. `Excitation_Energy.dat` and `Excitation_Amplitude_${processor_rank}.dat`

‎source/module_hsolver/diago_iter_assist.cpp‎

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@@ -20,7 +20,7 @@ namespace hsolver
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// Produces on output n_band eigenvectors (n_band <= nstart) in evc.
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//----------------------------------------------------------------------
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template <typename T, typename Device>
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void DiagoIterAssist<T, Device>::diagH_subspace(hamilt::Hamilt<T, Device>* pHamilt, // hamiltonian operator carrier
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void DiagoIterAssist<T, Device>::diagH_subspace(const hamilt::Hamilt<T, Device>* const pHamilt, // hamiltonian operator carrier
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const psi::Psi<T, Device>& psi, // [in] wavefunction
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psi::Psi<T, Device>& evc, // [out] wavefunction
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Real* en, // [out] eigenvalues

‎source/module_hsolver/diago_iter_assist.h‎

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@@ -29,7 +29,7 @@ class DiagoIterAssist
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static int SCF_ITER;
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// for psi::Psi structure
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static void diagH_subspace(hamilt::Hamilt<T, Device>* pHamilt,
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static void diagH_subspace(const hamilt::Hamilt<T, Device>* const pHamilt,
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const psi::Psi<T, Device>& psi,
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psi::Psi<T, Device>& evc,
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Real* en,

‎source/module_lr/esolver_lrtd_lcao.cpp‎

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@@ -86,7 +86,7 @@ inline int cal_nupdown_form_occ(const ModuleBase::matrix& wg)
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template<typename T, typename TR>
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void LR::ESolver_LR<T, TR>::parameter_check()const
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{
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std::set<std::string> lr_solvers = { "dav", "lapack" , "spectrum", "dav_subspace" };
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std::set<std::string> lr_solvers = { "dav", "lapack" , "spectrum", "dav_subspace", "cg" };
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std::set<std::string> xc_kernels = { "rpa", "lda", "pbe", "hf" , "hse" };
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if (lr_solvers.find(this->input.lr_solver) == lr_solvers.end()) {
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throw std::invalid_argument("ESolver_LR: unknown type of lr_solver");

‎source/module_lr/hsolver_lrtd.hpp‎

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@@ -4,8 +4,10 @@
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#include "module_hsolver/diago_dav_subspace.h"
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#include "module_hsolver/diago_cg.h"
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#include "module_hsolver/diago_iter_assist.h"
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#include "module_hsolver/diago_cg.h"
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#include "module_lr/utils/lr_util.h"
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#include "module_lr/utils/lr_util_print.h"
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#include "module_base/module_container/ATen/core/tensor_map.h"
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namespace LR
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{
@@ -68,7 +70,7 @@ namespace LR
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// 3. set precondition and diagethr
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for (int i = 0; i < dim; ++i) { precondition[i] = static_cast<Real<T>>(1.0); }
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const int david_maxiter = hsolver::DiagoIterAssist<T>::PW_DIAG_NMAX;
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const int maxiter = hsolver::DiagoIterAssist<T>::PW_DIAG_NMAX;
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auto hpsi_func = [&hm](T* psi_in, T* hpsi, const int ld_psi, const int nvec) {hm.hPsi(psi_in, hpsi, ld_psi, nvec);};
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auto spsi_func = [&hm](const T* psi_in, T* spsi, const int ld_psi, const int nvec)
@@ -84,7 +86,7 @@ namespace LR
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// do diag and add davidson iteration counts up to avg_iter
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hsolver::DiagoDavid<T> david(precondition.data(), nband, dim, PARAM.inp.pw_diag_ndim, PARAM.inp.use_paw, comm_info);
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hsolver::DiagoIterAssist<T>::avg_iter += static_cast<double>(david.diag(hpsi_func, spsi_func,
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dim, psi, eigenvalue.data(), diag_ethr, david_maxiter, ntry_max, 0));
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dim, psi, eigenvalue.data(), diag_ethr, maxiter, ntry_max, 0));
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}
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else if (method == "dav_subspace") //need refactor
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{
@@ -93,7 +95,7 @@ namespace LR
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dim,
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PARAM.inp.pw_diag_ndim,
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diag_ethr,
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david_maxiter,
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maxiter,
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false, //always do the subspace diag (check the implementation)
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comm_info);
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std::vector<double> ethr_band(nband, diag_ethr);
@@ -105,6 +107,44 @@ namespace LR
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ethr_band.data(),
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false /*scf*/));
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}
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else if (method == "cg")
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{
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////// `diagH_subspace` needs refactor:
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////// replace `Hamilt*` with `hpsi_func`
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////// or I cannot use `is_subspace=true` as my `HamiltLR` does not inherit `Hamilt`.
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// auto subspace_func = [&hm](const ct::Tensor& psi_in, ct::Tensor& psi_out) {
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// const auto ndim = psi_in.shape().ndim();
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// REQUIRES_OK(ndim == 2, "dims of psi_in should be less than or equal to 2");
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// // Convert a Tensor object to a psi::Psi object
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// auto psi_in_wrapper = psi::Psi<T>(psi_in.data<T>(),
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// 1,
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// psi_in.shape().dim_size(0),
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// psi_in.shape().dim_size(1));
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// auto psi_out_wrapper = psi::Psi<T>(psi_out.data<T>(),
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// 1,
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// psi_out.shape().dim_size(0),
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// psi_out.shape().dim_size(1));
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// auto eigen = ct::Tensor(ct::DataTypeToEnum<Real<T>>::value,
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// ct::DeviceType::CpuDevice,
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// ct::TensorShape({ psi_in.shape().dim_size(0) }));
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// hsolver::DiagoIterAssist<T>::diagH_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data<Real<T>>());
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// };
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////// why diago_cg depends on basis_type?
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// hsolver::DiagoCG<T> cg("lcao", "nscf", true, subspace_func, diag_ethr, maxiter, GlobalV::NPROC_IN_POOL);
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auto subspace_func = [](const ct::Tensor& psi_in, ct::Tensor& psi_out) {};
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hsolver::DiagoCG<T> cg("lcao", "nscf", false, subspace_func, diag_ethr, maxiter, GlobalV::NPROC_IN_POOL);
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auto psi_tensor = ct::TensorMap(psi, ct::DataTypeToEnum<T>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ nband, dim }));
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auto eigen_tensor = ct::TensorMap(eigenvalue.data(), ct::DataTypeToEnum<Real<T>>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ nband }));
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auto precon_tensor = ct::TensorMap(precondition.data(), ct::DataTypeToEnum<Real<T>>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ dim }));
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auto hpsi_func = [&hm](const ct::Tensor& psi_in, ct::Tensor& hpsi) {hm.hPsi(psi_in.data<T>(), hpsi.data<T>(), psi_in.shape().dim_size(0) /*nbasis_local*/, 1/*band-by-band*/);};
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auto spsi_func = [&hm](const ct::Tensor& psi_in, ct::Tensor& spsi)
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{ std::memcpy(spsi.data<T>(), psi_in.data<T>(), sizeof(T) * psi_in.NumElements()); };
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cg.diag(hpsi_func, spsi_func, psi_tensor, eigen_tensor, precon_tensor);
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}
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else { throw std::runtime_error("HSolverLR::solve: method not implemented"); }
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}
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