diag-precondition

source/module_lr/esolver_lrtd_lcao.cpp

@@ -16,6 +16,7 @@
 #include "module_base/scalapack_connector.h"
 #include "module_parameter/parameter.h"
 #include "module_lr/ri_benchmark/ri_benchmark.h"
+#include "module_lr/operator_casida/operator_lr_diag.h" // for precondition
 
 #ifdef __EXX
 template<>
@@ -444,20 +445,29 @@ void LR::ESolver_LR<T, TR>::runner(int istep, UnitCell& cell)
                 if (GlobalV::MY_RANK == 0) { assert(nst == LR_Util::write_value(efile(label), prec, e, nst)); }
                 assert(nst * dim == LR_Util::write_value(vfile(label), prec, v, nst, dim));
             };
+        std::vector<double> precondition(this->input.lr_solver == "lapack" ? 0 : nloc_per_band, 1.0);
         // allocate and initialize A matrix and density matrix
         if (openshell)
         {
+            for (int is : {0, 1})
+            {
+                const int offset_is = is * this->paraX_[0].get_local_size();
+                OperatorLRDiag<double> pre_op(this->eig_ks.c + is * nk * (nocc[0] + nvirt[0]), this->paraX_[is], this->nk, this->nocc[is], this->nvirt[is]);
+                if (input.lr_solver != "lapack") { pre_op.act(1, offset_is, 1, precondition.data() + offset_is, precondition.data() + offset_is); }
+            }
             std::cout << "Solving spin-conserving excitation for open-shell system." << std::endl;
             HamiltULR<T> hulr(xc_kernel, nspin, this->nbasis, this->nocc, this->nvirt, this->ucell, orb_cutoff_, GlobalC::GridD, *this->psi_ks, this->eig_ks,
 #ifdef __EXX
                 this->exx_lri, this->exx_info.info_global.hybrid_alpha,
 #endif
                 this->gint_, this->pot, this->kv, this->paraX_, this->paraC_, this->paraMat_);
-            LR::HSolver::solve(hulr, this->X[0].template data<T>(), nloc_per_band, nstates, this->pelec->ekb.c, this->input.lr_solver, this->input.lr_thr);
+            LR::HSolver::solve(hulr, this->X[0].template data<T>(), nloc_per_band, nstates, this->pelec->ekb.c, this->input.lr_solver, this->input.lr_thr, precondition);
             if (input.out_wfc_lr) { write_states("openshell", this->pelec->ekb.c, this->X[0].template data<T>(), nloc_per_band, nstates); }
         }
         else
         {
+            OperatorLRDiag<double> pre_op(this->eig_ks.c, this->paraX_[0], this->nk, this->nocc[0], this->nvirt[0]);
+            if (input.lr_solver != "lapack") { pre_op.act(1, nloc_per_band, 1, precondition.data(), precondition.data()); }
             auto spin_types = std::vector<std::string>({ "singlet", "triplet" });
             for (int is = 0;is < nspin;++is)
             {
@@ -470,7 +480,7 @@ void LR::ESolver_LR<T, TR>::runner(int istep, UnitCell& cell)
                     spin_types[is], input.ri_hartree_benchmark, (input.ri_hartree_benchmark == "aims" ? input.aims_nbasis : std::vector<int>({})));
                 // solve the Casida equation
                 LR::HSolver::solve(hlr, this->X[is].template data<T>(), nloc_per_band, nstates,
-                    this->pelec->ekb.c + is * nstates, this->input.lr_solver, this->input.lr_thr/*,
+                    this->pelec->ekb.c + is * nstates, this->input.lr_solver, this->input.lr_thr, precondition/*,
                         !std::set<std::string>({ "hf", "hse" }).count(this->xc_kernel)*/);  //whether the kernel is Hermitian
                 if (input.out_wfc_lr) { write_states(spin_types[is], this->pelec->ekb.c + is * nstates, this->X[is].template data<T>(), nloc_per_band, nstates); }
             }

source/module_lr/hsolver_lrtd.hpp

@@ -32,15 +32,15 @@ namespace LR
             double* eig,
             const std::string method,
             const Real<T>& diag_ethr, ///< threshold for diagonalization
+            const std::vector<Real<T>>& precondition,
             const bool hermitian = true)
         {
             ModuleBase::TITLE("HSolverLR", "solve");
             const std::vector<std::string> spin_types = { "singlet", "triplet" };
             // note: if not TDA, the eigenvalues will be complex
             // then we will need a new constructor of DiagoDavid
 
-            // 1. allocate precondition and eigenvalue
-            std::vector<Real<T>> precondition(dim);
+            // 1. allocate eigenvalue
             std::vector<Real<T>> eigenvalue(nband);   //nstates
             // 2. select the method
 #ifdef __MPI
@@ -67,9 +67,7 @@ namespace LR
             }
             else
             {
-                // 3. set precondition and diagethr
-                for (int i = 0; i < dim; ++i) { precondition[i] = static_cast<Real<T>>(1.0); }
-
+                // 3. set maxiter and funcs
                 const int maxiter = hsolver::DiagoIterAssist<T>::PW_DIAG_NMAX;
 
                 auto hpsi_func = [&hm](T* psi_in, T* hpsi, const int ld_psi, const int nvec) {hm.hPsi(psi_in, hpsi, ld_psi, nvec);};
@@ -139,7 +137,8 @@ namespace LR
 
                     auto psi_tensor = ct::TensorMap(psi, ct::DataTypeToEnum<T>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ nband, dim }));
                     auto eigen_tensor = ct::TensorMap(eigenvalue.data(), ct::DataTypeToEnum<Real<T>>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ nband }));
-                    auto precon_tensor = ct::TensorMap(precondition.data(), ct::DataTypeToEnum<Real<T>>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ dim }));
+                    std::vector<Real<T>> precondition_(precondition);   //since TensorMap does not support const pointer
+                    auto precon_tensor = ct::TensorMap(precondition_.data(), ct::DataTypeToEnum<Real<T>>::value, ct::DeviceType::CpuDevice, ct::TensorShape({ dim }));
                     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*/);};
                     auto spsi_func = [&hm](const ct::Tensor& psi_in, ct::Tensor& spsi)
                         { std::memcpy(spsi.data<T>(), psi_in.data<T>(), sizeof(T) * psi_in.NumElements()); };

source/module_lr/operator_casida/operator_lr_diag.h

@@ -46,9 +46,8 @@ namespace LR
             const bool is_first_node = false)const override
         {
             ModuleBase::TITLE("OperatorLRDiag", "act");
-            const int nlocal_ph = nk * pX.get_local_size();   // local size of particle-hole basis
             hsolver::vector_mul_vector_op<T, Device>()(this->ctx,
-                nk * pX.get_local_size(),
+                nk * pX.get_local_size(),   // local size of particle-hole basis
                 hpsi,
                 psi_in,
                 this->eig_ks_diff.c);

tests/integrate/291_NO_KP_LR/result.ref

@@ -1 +1 @@
-totexcitationenergyref 0.784471
+totexcitationenergyref 0.784274

tests/integrate/391_NO_GO_LR/result.ref

@@ -1 +1 @@
-totexcitationenergyref 2.641295
+totexcitationenergyref 2.641190

tests/integrate/392_NO_GO_LR_HF/result.ref

@@ -1 +1 @@
-totexcitationenergyref 3.067979
+totexcitationenergyref 3.067082