From 2dd215ab859f18b8f78b1c12d47282c4378a25b6 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Mon, 31 Aug 2026 17:18:04 +0800 Subject: [PATCH 01/11] Feature: Enable USPP generalized eigenproblems in PW BPCG --- source/source_hsolver/diago_bpcg.cpp | 94 ++++++++++++++---- source/source_hsolver/diago_bpcg.h | 47 ++++++--- source/source_hsolver/hsolver_pw.cpp | 6 +- .../source_hsolver/kernels/bpcg_kernel_op.cpp | 99 ++++++++++++------- .../source_hsolver/kernels/bpcg_kernel_op.h | 11 ++- .../kernels/cuda/bpcg_kernel_op.cu | 47 ++++++--- .../kernels/rocm/bpcg_kernel_op.hip.cu | 47 ++++++--- .../source_hsolver/test/diago_bpcg_test.cpp | 12 ++- 8 files changed, 262 insertions(+), 101 deletions(-) diff --git a/source/source_hsolver/diago_bpcg.cpp b/source/source_hsolver/diago_bpcg.cpp index 979419e38d5..f6fc17be115 100644 --- a/source/source_hsolver/diago_bpcg.cpp +++ b/source/source_hsolver/diago_bpcg.cpp @@ -50,8 +50,10 @@ void DiagoBPCG::init_iter(const int nband, const int nband_l, const i this->hsub = std::move(ct::Tensor(t_type, device_type, {this->n_band, this->n_band})); this->hpsi = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); + this->spsi = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); this->work = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); this->hgrad = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); + this->sgrad = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); this->grad_old = std::move(ct::Tensor(t_type, device_type, {this->n_band_l, this->n_basis})); this->prec = std::move(ct::Tensor(r_type, device_type, {this->n_basis})); @@ -94,15 +96,19 @@ bool DiagoBPCG::test_error(const ct::Tensor& err_in, const std::vecto // Finally, the last one! template void DiagoBPCG::line_minimize( - ct::Tensor& grad_in, - ct::Tensor& hgrad_in, - ct::Tensor& psi_out, - ct::Tensor& hpsi_out) + ct::Tensor& grad_in, + ct::Tensor& hgrad_in, + ct::Tensor& sgrad_in, + ct::Tensor& psi_out, + ct::Tensor& hpsi_out, + ct::Tensor& spsi_out) { line_minimize_with_block_op()(grad_in.data(), hgrad_in.data(), + sgrad_in.data(), psi_out.data(), hpsi_out.data(), + spsi_out.data(), this->n_dim, this->n_basis, this->n_band_l); @@ -112,13 +118,14 @@ void DiagoBPCG::line_minimize( // Finally, the last two! template void DiagoBPCG::orth_cholesky( - ct::Tensor& workspace_in, - ct::Tensor& psi_out, - ct::Tensor& hpsi_out, - ct::Tensor& hsub_out) + ct::Tensor& workspace_in, + ct::Tensor& psi_out, + ct::Tensor& hpsi_out, + ct::Tensor& spsi_out, + ct::Tensor& hsub_out) { - // gemm: hsub_out(n_band x n_band) = psi_out^T(n_band x n_basis) * psi_out(n_basis x n_band) - this->pmmcn.multiply(1.0, psi_out.data(), psi_out.data(), 0.0, hsub_out.data()); + // gemm: hsub_out(n_band x n_band) = psi_out^H(n_band x n_basis) * spsi_out(n_basis x n_band) + this->pmmcn.multiply(1.0, psi_out.data(), spsi_out.data(), 0.0, hsub_out.data()); // set hsub matrix to lower format; ct::kernels::set_matrix()( @@ -131,6 +138,7 @@ void DiagoBPCG::orth_cholesky( this->rotate_wf(hsub_out, psi_out, workspace_in); this->rotate_wf(hsub_out, hpsi_out, workspace_in); + this->rotate_wf(hsub_out, spsi_out, workspace_in); } template @@ -140,6 +148,7 @@ void DiagoBPCG::calc_grad_with_block( ct::Tensor& beta_out, ct::Tensor& psi_in, ct::Tensor& hpsi_in, + ct::Tensor& spsi_in, ct::Tensor& grad_out, ct::Tensor& grad_old_out) { @@ -148,6 +157,7 @@ void DiagoBPCG::calc_grad_with_block( beta_out.data(), psi_in.data(), hpsi_in.data(), + spsi_in.data(), grad_out.data(), grad_old_out.data(), this->n_dim, @@ -164,15 +174,18 @@ void DiagoBPCG::calc_prec() template void DiagoBPCG::orth_projection( const ct::Tensor& psi_in, + const ct::Tensor& spsi_in, ct::Tensor& hsub_in, - ct::Tensor& grad_out) + ct::Tensor& grad_out, + ct::Tensor& sgrad_out) { - // gemm: hsub_in(n_band x n_band) = psi_in^T(n_band x n_basis) * grad_out(n_basis x n_band) - this->pmmcn.multiply(1.0, psi_in.data(), grad_out.data(), 0.0, hsub_in.data()); + // gemm: hsub_in(n_band x n_band) = psi_in^H(n_band x n_basis) * sgrad_out(n_basis x n_band) + this->pmmcn.multiply(1.0, psi_in.data(), sgrad_out.data(), 0.0, hsub_in.data()); // grad_out(n_basis x n_band) = 1.0 * grad_out(n_basis x n_band) - psi_in(n_basis x n_band) * hsub_in(n_band x // n_band) this->plintrans.act(-1.0, psi_in.data(), hsub_in.data(), 1.0, grad_out.data()); + this->plintrans.act(-1.0, spsi_in.data(), hsub_in.data(), 1.0, sgrad_out.data()); return; } @@ -184,7 +197,12 @@ void DiagoBPCG::rotate_wf( { // gemm: workspace_in(n_basis x n_band) = psi_out(n_basis x n_band) * hsub_in(n_band x n_band) this->plintrans.act(1.0, psi_out.data(), hsub_in.data(), 0.0, workspace_in.data()); - syncmem_complex_op()(psi_out.template data(), workspace_in.template data(), this->n_band_l * this->n_basis); + syncmem_complex_2d_op()(psi_out.template data(), + this->n_basis, + workspace_in.template data(), + this->n_basis, + this->n_dim, + this->n_band_l); return; } @@ -199,6 +217,15 @@ void DiagoBPCG::calc_hpsi_with_block( hpsi_func(psi_in, hpsi_out.data(), this->n_basis, this->n_band_l); } +template +void DiagoBPCG::calc_spsi_with_block( + const SPsiFunc& spsi_func, + const T* psi_in, + ct::Tensor& spsi_out) +{ + spsi_func(psi_in, spsi_out.data(), this->n_basis, this->n_band_l); +} + template void DiagoBPCG::diag_hsub( const ct::Tensor& psi_in, @@ -218,15 +245,21 @@ void DiagoBPCG::diag_hsub( template void DiagoBPCG::calc_hsub_with_block( const HPsiFunc& hpsi_func, + const SPsiFunc& spsi_func, T *psi_in, ct::Tensor& psi_out, ct::Tensor& hpsi_out, + ct::Tensor& spsi_out, ct::Tensor& hsub_out, ct::Tensor& workspace_in, ct::Tensor& eigenvalue_out) { // Apply the H operator to psi and obtain the hpsi matrix. this->calc_hpsi_with_block(hpsi_func, psi_in, hpsi_out); + this->calc_spsi_with_block(spsi_func, psi_in, spsi_out); + + // Transform the generalized problem to an S-orthonormal subspace. + this->orth_cholesky(workspace_in, psi_out, hpsi_out, spsi_out, hsub_out); // Diagonalization of the subspace matrix. this->diag_hsub(psi_out,hpsi_out, hsub_out, eigenvalue_out); @@ -236,6 +269,7 @@ void DiagoBPCG::calc_hsub_with_block( // hpsi_out[n_basis, n_band] = psi_out[n_basis, n_band] x hsub_out[n_band, n_band] this->rotate_wf(hsub_out, psi_out, workspace_in); this->rotate_wf(hsub_out, hpsi_out, workspace_in); + this->rotate_wf(hsub_out, spsi_out, workspace_in); return; } @@ -260,6 +294,7 @@ void DiagoBPCG::calc_hsub_with_block_exit( template void DiagoBPCG::diag(const HPsiFunc& hpsi_func, + const SPsiFunc& spsi_func, T* psi_in, Real* eigenvalue_in, const std::vector& ethr_band) @@ -272,7 +307,15 @@ void DiagoBPCG::diag(const HPsiFunc& hpsi_func, this->calc_prec(); // Improving the initial guess of the wave function psi through a subspace diagonalization. - this->calc_hsub_with_block(hpsi_func, psi_in, this->psi, this->hpsi, this->hsub, this->work, this->eigen); + this->calc_hsub_with_block(hpsi_func, + spsi_func, + psi_in, + this->psi, + this->hpsi, + this->spsi, + this->hsub, + this->work, + this->eigen); setmem_complex_op()(this->grad_old.template data(), 0, this->n_basis * this->n_band_l); @@ -292,12 +335,15 @@ void DiagoBPCG::diag(const HPsiFunc& hpsi_func, // 4. gradient mix with the previous gradient // 5. Do precondition this->calc_grad_with_block(this->prec, this->err_st, this->beta, - this->psi, this->hpsi, this->grad, this->grad_old); + this->psi, this->hpsi, this->spsi, this->grad, this->grad_old); + + // Apply S before projecting the search directions in the generalized metric. + this->calc_spsi_with_block(spsi_func, this->grad.template data(), this->sgrad); // Orthogonalize column vectors g_i in matrix grad to column vectors p_j in matrix psi // for all 'j less or equal to i'. // Note: hsub and work are only used to store intermediate variables of gemm operator. - this->orth_projection(this->psi, this->hsub, this->grad); + this->orth_projection(this->psi, this->spsi, this->hsub, this->grad, this->sgrad); // this->grad_old = this->grad; syncmem_complex_op()(this->grad_old.template data(), this->grad.template data(), n_basis * n_band_l); @@ -309,13 +355,21 @@ void DiagoBPCG::diag(const HPsiFunc& hpsi_func, // 1. normalize grad // 2. calculate theta // 3. update psi as well as hpsi - this->line_minimize(this->grad, this->hgrad, this->psi, this->hpsi); + this->line_minimize(this->grad, this->hgrad, this->sgrad, this->psi, this->hpsi, this->spsi); // orthogonal psi by cholesky method - this->orth_cholesky(this->work, this->psi, this->hpsi, this->hsub); + this->orth_cholesky(this->work, this->psi, this->hpsi, this->spsi, this->hsub); if (current_scf_iter == 1 && ntry % this->nline == 0) { - this->calc_hsub_with_block(hpsi_func, psi_in, this->psi, this->hpsi, this->hsub, this->work, this->eigen); + this->calc_hsub_with_block(hpsi_func, + spsi_func, + psi_in, + this->psi, + this->hpsi, + this->spsi, + this->hsub, + this->work, + this->eigen); } } while (ntry < max_iter && this->test_error(this->err_st, ethr_band)); diff --git a/source/source_hsolver/diago_bpcg.h b/source/source_hsolver/diago_bpcg.h index 8577187fa9a..05a58b3656e 100644 --- a/source/source_hsolver/diago_bpcg.h +++ b/source/source_hsolver/diago_bpcg.h @@ -59,6 +59,7 @@ class DiagoBPCG void init_iter(const int nband, const int nband_l, const int nbasis, const int ndim); using HPsiFunc = std::function; + using SPsiFunc = std::function; /** * @brief Diagonalize the Hamiltonian using the BPCG method. @@ -67,10 +68,13 @@ class DiagoBPCG * * @param hpsi_func A function computing the product of the Hamiltonian matrix H * and a wavefunction blockvector X. + * @param spsi_func A function computing the product of the overlap matrix S + * and a wavefunction blockvector X. * @param psi_in Pointer to input wavefunction psi matrix with [dim: n_basis x n_band, column major]. * @param eigenvalue_in Pointer to the eigen array with [dim: n_band, column major]. */ void diag(const HPsiFunc& hpsi_func, + const SPsiFunc& spsi_func, T* psi_in, Real* eigenvalue_in, const std::vector& ethr_band); @@ -107,13 +111,18 @@ class DiagoBPCG /// Pointer to the input wavefunction. /// Note: this pointer does not own memory, instead it ref the psi_in object. /// H|psi> matrix. - ct::Tensor psi = {}, hpsi = {}; + ct::Tensor psi = {}; + ct::Tensor hpsi = {}; + ct::Tensor spsi = {}; ct::Tensor hsub = {}; - /// H|psi> - epsilo * psi, grad of the given problem. + /// H|psi> - epsilo * S|psi>, grad of the generalized problem. /// Dim: n_basis * n_band, column major, lda = n_basis_max. - ct::Tensor grad = {}, hgrad = {}, grad_old = {}; + ct::Tensor grad = {}; + ct::Tensor hgrad = {}; + ct::Tensor sgrad = {}; + ct::Tensor grad_old = {}; /// work for some calculations within this class, including rotate_wf call ct::Tensor work = {}; @@ -165,6 +174,15 @@ class DiagoBPCG T *psi_in, ct::Tensor& hpsi_out); + /** + * @brief Apply the overlap operator to a wavefunction block. + * + * @param spsi_func A function computing the product of the overlap matrix S and a wavefunction blockvector X. + * @param psi_in The input wavefunction block. + * @param spsi_out The resulting S|psi> block. + */ + void calc_spsi_with_block(const SPsiFunc& spsi_func, const T* psi_in, ct::Tensor& spsi_out); + /** * @brief Diagonalization of the subspace matrix. * @@ -221,7 +239,7 @@ class DiagoBPCG * @note The steps involved in optimization are: * 1. normalize psi * 2. calculate the epsilo - * 3. calculate the gradient by hpsi - epsilo * psi + * 3. calculate the gradient by hpsi - epsilo * spsi * 4. gradient mix with the previous gradient * 5. Do precondition */ @@ -229,7 +247,7 @@ class DiagoBPCG const ct::Tensor& prec_in, ct::Tensor& err_out, ct::Tensor& beta_out, - ct::Tensor& psi_in, ct::Tensor& hpsi_in, + ct::Tensor& psi_in, ct::Tensor& hpsi_in, ct::Tensor& spsi_in, ct::Tensor& grad_out, ct::Tensor& grad_old_out); /** @@ -250,8 +268,9 @@ class DiagoBPCG */ void calc_hsub_with_block( const HPsiFunc& hpsi_func, + const SPsiFunc& spsi_func, T *psi_in, - ct::Tensor& psi_out, ct::Tensor& hpsi_out, + ct::Tensor& psi_out, ct::Tensor& hpsi_out, ct::Tensor& spsi_out, ct::Tensor& hsub_out, ct::Tensor& workspace_in, ct::Tensor& eigenvalue_out); @@ -290,12 +309,14 @@ class DiagoBPCG */ void orth_projection( const ct::Tensor& psi_in, + const ct::Tensor& spsi_in, ct::Tensor& hsub_in, - ct::Tensor& grad_out); + ct::Tensor& grad_out, + ct::Tensor& sgrad_out); /** * - *@brief Optimize psi as well as the hpsi. + *@brief Optimize psi together with hpsi and spsi. * *@param grad_in Input gradient array, [dim: n_basis x n_band, column major, lda = n_basis_max]. *@param hgrad_in Product of grad_in and Hamiltonian, [dim: n_basis x n_band, column major, lda = n_basis_max]. @@ -309,11 +330,13 @@ class DiagoBPCG void line_minimize( ct::Tensor& grad_in, ct::Tensor& hgrad_in, + ct::Tensor& sgrad_in, ct::Tensor& psi_out, - ct::Tensor& hpsi_out); + ct::Tensor& hpsi_out, + ct::Tensor& spsi_out); /** - * @brief Orthogonalize and normalize the column vectors in psi_out using Cholesky decomposition. + * @brief S-orthogonalize and normalize the column vectors in psi_out using Cholesky decomposition. * * @param workspace_in Workspace memory, [dim: n_basis x n_band, column major, lda = n_basis_max].. * @param psi_out Input and output wavefunction array. [dim: n_basis x n_band, column major, lda = n_basis_max]. @@ -324,6 +347,7 @@ class DiagoBPCG ct::Tensor& workspace_in, ct::Tensor& psi_out, ct::Tensor& hpsi_out, + ct::Tensor& spsi_out, ct::Tensor& hsub_out); /** @@ -346,6 +370,7 @@ class DiagoBPCG using delmem_complex_op = ct::kernels::delete_memory; using resmem_complex_op = ct::kernels::resize_memory; using syncmem_complex_op = ct::kernels::synchronize_memory; + using syncmem_complex_2d_op = base_device::memory::synchronize_memory_2d_op; // note: these operators use template parameter base_device::Device_* // defined in source_base/module_device/types.h @@ -355,4 +380,4 @@ class DiagoBPCG }; } // namespace hsolver -#endif // DIAGO_BPCG_H_ \ No newline at end of file +#endif // DIAGO_BPCG_H_ diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index c0360c7d9dc..cfba532bb12 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -273,8 +273,8 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, hpsi_info info(&psi_wrapper, bands_range, hpsi_out); hm->ops->hPsi(info); }; - auto spsi_func = [hm](const T* psi_in, T* spsi_out, const int ld_psi, const int nvec) { - hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec); + auto spsi_func = [hm, cur_nbasis](const T* psi_in, T* spsi_out, const int ld_psi, const int nvec) { + hm->sPsi(psi_in, spsi_out, ld_psi, cur_nbasis, nvec); }; if (this->method == "cg") @@ -321,7 +321,7 @@ void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, const int ndim = psi.get_current_ngk(); DiagoBPCG bpcg(pre_condition.data()); bpcg.init_iter(this->nbands, nband_l, nbasis, ndim); - bpcg.diag(hpsi_func, psi.get_pointer(), eigenvalue, this->ethr_band); + bpcg.diag(hpsi_func, spsi_func, psi.get_pointer(), eigenvalue, this->ethr_band); } else if (this->method == "dav_subspace") { diff --git a/source/source_hsolver/kernels/bpcg_kernel_op.cpp b/source/source_hsolver/kernels/bpcg_kernel_op.cpp index da4f6213559..3b04f1390e2 100644 --- a/source/source_hsolver/kernels/bpcg_kernel_op.cpp +++ b/source/source_hsolver/kernels/bpcg_kernel_op.cpp @@ -1,5 +1,4 @@ #include "source_hsolver/kernels/bpcg_kernel_op.h" -#include "source_base/module_external/blas_connector.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_reduce.h" #include @@ -12,25 +11,37 @@ struct line_minimize_with_block_op using Real = typename GetTypeReal::type; void operator()(T* grad_out, T* hgrad_out, + T* sgrad_out, T* psi_out, T* hpsi_out, + T* spsi_out, const int& n_basis, const int& n_basis_max, const int& n_band) { - for (int band_idx = 0; band_idx < n_band; band_idx++) + for (int band_idx = 0; band_idx < n_band; ++band_idx) { - Real epsilo_0 = 0.0, epsilo_1 = 0.0, epsilo_2 = 0.0; - Real theta = 0.0, cos_theta = 0.0, sin_theta = 0.0; - auto A = reinterpret_cast(grad_out + band_idx * n_basis_max); - Real norm = BlasConnector::dot(2 * n_basis, A, 1, A, 1); + Real norm = 0.0; + Real epsilo_0 = 0.0; + Real epsilo_1 = 0.0; + Real epsilo_2 = 0.0; + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) + { + const int item = band_idx * n_basis_max + basis_idx; + norm += std::real(sgrad_out[item] * std::conj(grad_out[item])); + } Parallel_Reduce::reduce_pool(norm); - norm = 1.0 / sqrt(norm); - for (int basis_idx = 0; basis_idx < n_basis; basis_idx++) + if (!(norm > 1.0e-20)) + { + continue; + } + norm = 1.0 / std::sqrt(norm); + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) { - auto item = band_idx * n_basis_max + basis_idx; + const int item = band_idx * n_basis_max + basis_idx; grad_out[item] *= norm; hgrad_out[item] *= norm; + sgrad_out[item] *= norm; epsilo_0 += std::real(hpsi_out[item] * std::conj(psi_out[item])); epsilo_1 += std::real(grad_out[item] * std::conj(hpsi_out[item])); epsilo_2 += std::real(grad_out[item] * std::conj(hgrad_out[item])); @@ -38,14 +49,24 @@ struct line_minimize_with_block_op Parallel_Reduce::reduce_pool(epsilo_0); Parallel_Reduce::reduce_pool(epsilo_1); Parallel_Reduce::reduce_pool(epsilo_2); - theta = 0.5 * std::abs(std::atan(2 * epsilo_1 / (epsilo_0 - epsilo_2))); - cos_theta = std::cos(theta); - sin_theta = std::sin(theta); - for (int basis_idx = 0; basis_idx < n_basis; basis_idx++) + Real theta = 0.5 * std::atan2(2 * epsilo_1, epsilo_0 - epsilo_2); + // Choose the rotation associated with the lower Ritz value. + const Real energy_delta = (epsilo_0 - epsilo_2) * std::cos(2.0 * theta) + + 2.0 * epsilo_1 * std::sin(2.0 * theta); + const Real energy_1 = 0.5 * (epsilo_0 + epsilo_2 + energy_delta); + const Real energy_2 = 0.5 * (epsilo_0 + epsilo_2 - energy_delta); + if (energy_1 > energy_2) { - auto item = band_idx * n_basis_max + basis_idx; + theta += 2.0 * std::atan(1.0); + } + const Real cos_theta = std::cos(theta); + const Real sin_theta = std::sin(theta); + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) + { + const int item = band_idx * n_basis_max + basis_idx; psi_out[item] = psi_out[item] * cos_theta + grad_out[item] * sin_theta; hpsi_out[item] = hpsi_out[item] * cos_theta + hgrad_out[item] * sin_theta; + spsi_out[item] = spsi_out[item] * cos_theta + sgrad_out[item] * sin_theta; } } } @@ -60,49 +81,55 @@ struct calc_grad_with_block_op Real* beta_out, T* psi_out, T* hpsi_out, + T* spsi_out, T* grad_out, T* grad_old_out, const int& n_basis, const int& n_basis_max, const int& n_band) { - for (int band_idx = 0; band_idx < n_band; band_idx++) + for (int band_idx = 0; band_idx < n_band; ++band_idx) { - Real err = 0.0; - Real beta = 0.0; - Real epsilo = 0.0; - Real grad_2 = {0.0}; - T grad_1 = {0.0, 0.0}; - auto A = reinterpret_cast(psi_out + band_idx * n_basis_max); - Real norm = BlasConnector::dot(2 * n_basis, A, 1, A, 1); + Real norm = 0.0; + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) + { + const int item = band_idx * n_basis_max + basis_idx; + norm += std::real(spsi_out[item] * std::conj(psi_out[item])); + } Parallel_Reduce::reduce_pool(norm); - norm = 1.0 / sqrt(norm); - for (int basis_idx = 0; basis_idx < n_basis; basis_idx++) + norm = 1.0 / std::sqrt(norm); + + Real epsilo = 0.0; + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) { - auto item = band_idx * n_basis_max + basis_idx; + const int item = band_idx * n_basis_max + basis_idx; psi_out[item] *= norm; hpsi_out[item] *= norm; + spsi_out[item] *= norm; epsilo += std::real(hpsi_out[item] * std::conj(psi_out[item])); } Parallel_Reduce::reduce_pool(epsilo); - for (int basis_idx = 0; basis_idx < n_basis; basis_idx++) + + Real err = 0.0; + Real beta = 0.0; + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) { - auto item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi_out[item] - epsilo * psi_out[item]; - grad_2 = std::norm(grad_1); - err += grad_2; - beta += grad_2 / prec_in[basis_idx]; /// Mark here as we should div the prec? + const int item = band_idx * n_basis_max + basis_idx; + const T residual = hpsi_out[item] - epsilo * spsi_out[item]; + const Real residual_norm = std::norm(residual); + err += residual_norm; + beta += residual_norm / prec_in[basis_idx]; } Parallel_Reduce::reduce_pool(err); Parallel_Reduce::reduce_pool(beta); - for (int basis_idx = 0; basis_idx < n_basis; basis_idx++) + for (int basis_idx = 0; basis_idx < n_basis; ++basis_idx) { - auto item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi_out[item] - epsilo * psi_out[item]; - grad_out[item] = -grad_1 / prec_in[basis_idx] + beta / beta_out[band_idx] * grad_old_out[item]; + const int item = band_idx * n_basis_max + basis_idx; + const T residual = hpsi_out[item] - epsilo * spsi_out[item]; + grad_out[item] = -residual / prec_in[basis_idx] + beta / beta_out[band_idx] * grad_old_out[item]; } beta_out[band_idx] = beta; - err_out[band_idx] = sqrt(err); + err_out[band_idx] = std::sqrt(err); } } }; diff --git a/source/source_hsolver/kernels/bpcg_kernel_op.h b/source/source_hsolver/kernels/bpcg_kernel_op.h index 9ac7c5e2cee..83e7ce0a1a7 100644 --- a/source/source_hsolver/kernels/bpcg_kernel_op.h +++ b/source/source_hsolver/kernels/bpcg_kernel_op.h @@ -23,8 +23,10 @@ struct line_minimize_with_block_op /// T : dot product result void operator()(T* grad_out, T* hgrad_out, + T* sgrad_out, T* psi_out, T* hpsi_out, + T* spsi_out, const int& n_basis, const int& n_basis_max, const int& n_band); @@ -52,6 +54,7 @@ struct calc_grad_with_block_op Real* beta_out, T* psi_out, T* hpsi_out, + T* spsi_out, T* grad_out, T* grad_old_out, const int& n_basis, @@ -121,7 +124,8 @@ template struct refresh_hcc_scc_vcc_op { template struct line_minimize_with_block_op { using Real = typename GetTypeReal::type; - void operator()(T *grad_out, T *hgrad_out, T *psi_out, T *hpsi_out, + void operator()(T *grad_out, T *hgrad_out, T *sgrad_out, + T *psi_out, T *hpsi_out, T *spsi_out, const int &n_basis, const int &n_basis_max, const int &n_band); }; @@ -130,7 +134,8 @@ template struct calc_grad_with_block_op { using Real = typename GetTypeReal::type; void operator()(const Real *prec_in, Real *err_out, Real *beta_out, - T *psi_out, T *hpsi_out, T *grad_out, T *grad_old_out, + T *psi_out, T *hpsi_out, T *spsi_out, + T *grad_out, T *grad_old_out, const int &n_basis, const int &n_basis_max, const int &n_band); }; @@ -181,4 +186,4 @@ struct refresh_hcc_scc_vcc_op { #endif } // namespace hsolver -#endif \ No newline at end of file +#endif diff --git a/source/source_hsolver/kernels/cuda/bpcg_kernel_op.cu b/source/source_hsolver/kernels/cuda/bpcg_kernel_op.cu index 12d50b0df04..48113fe1d43 100644 --- a/source/source_hsolver/kernels/cuda/bpcg_kernel_op.cu +++ b/source/source_hsolver/kernels/cuda/bpcg_kernel_op.cu @@ -14,8 +14,10 @@ template __global__ void line_minimize_with_block( thrust::complex* grad, thrust::complex* hgrad, + thrust::complex* sgrad, thrust::complex* psi, thrust::complex* hpsi, + thrust::complex* spsi, const int n_basis, const int n_basis_max) { @@ -30,7 +32,7 @@ __global__ void line_minimize_with_block( for (int basis_idx = tid; basis_idx < n_basis; basis_idx += thread_per_block) { item = band_idx * n_basis_max + basis_idx; - data[tid] += (grad[item] * thrust::conj(grad[item])).real(); + data[tid] += (sgrad[item] * thrust::conj(grad[item])).real(); } __syncthreads(); // just do some parallel reduction in shared memory @@ -55,6 +57,9 @@ __global__ void line_minimize_with_block( __syncthreads(); + if (!(data[0] > 1.0e-20)) { + return; + } Real norm = 1.0 / sqrt(data[0]); __syncthreads(); @@ -65,6 +70,7 @@ __global__ void line_minimize_with_block( item = band_idx * n_basis_max + basis_idx; grad[item] *= norm; hgrad[item] *= norm; + sgrad[item] *= norm; data[tid] += (hpsi[item] * thrust::conj(psi[item])).real(); data[thread_per_block + tid] += (grad[item] * thrust::conj(hpsi[item])).real(); data[2 * thread_per_block + tid] += (grad[item] * thrust::conj(hgrad[item])).real(); @@ -105,13 +111,22 @@ __global__ void line_minimize_with_block( epsilo_1 = data[thread_per_block]; epsilo_2 = data[2 * thread_per_block]; - theta = 0.5 * abs(atan(2 * epsilo_1/(epsilo_0 - epsilo_2))); + theta = 0.5 * atan2(2 * epsilo_1, epsilo_0 - epsilo_2); + // Choose the rotation associated with the lower Ritz value. + const Real energy_delta = (epsilo_0 - epsilo_2) * cos(2.0 * theta) + + 2.0 * epsilo_1 * sin(2.0 * theta); + const Real energy_1 = 0.5 * (epsilo_0 + epsilo_2 + energy_delta); + const Real energy_2 = 0.5 * (epsilo_0 + epsilo_2 - energy_delta); + if (energy_1 > energy_2) { + theta += 2.0 * atan(1.0); + } cos_theta = cos(theta); sin_theta = sin(theta); for (int basis_idx = tid; basis_idx < n_basis; basis_idx += thread_per_block) { item = band_idx * n_basis_max + basis_idx; psi [item] = psi [item] * cos_theta + grad [item] * sin_theta; hpsi[item] = hpsi[item] * cos_theta + hgrad[item] * sin_theta; + spsi[item] = spsi[item] * cos_theta + sgrad[item] * sin_theta; } } @@ -122,6 +137,7 @@ __global__ void calc_grad_with_block( Real* beta, thrust::complex* psi, thrust::complex* hpsi, + thrust::complex* spsi, thrust::complex* grad, thrust::complex* grad_old, const int n_basis, @@ -142,7 +158,7 @@ __global__ void calc_grad_with_block( for (int basis_idx = tid; basis_idx < n_basis; basis_idx += thread_per_block) { item = band_idx * n_basis_max + basis_idx; - data[tid] += (psi[item] * thrust::conj(psi[item])).real(); + data[tid] += (spsi[item] * thrust::conj(psi[item])).real(); } __syncthreads(); // just do some parallel reduction in shared memory @@ -172,6 +188,7 @@ __global__ void calc_grad_with_block( item = band_idx * n_basis_max + basis_idx; psi[item] *= norm; hpsi[item] *= norm; + spsi[item] *= norm; data[tid] += (hpsi[item] * thrust::conj(psi[item])).real(); } __syncthreads(); @@ -201,7 +218,7 @@ __global__ void calc_grad_with_block( data[thread_per_block + tid] = 0; for (int basis_idx = tid; basis_idx < n_basis; basis_idx += thread_per_block) { item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi[item] - epsilo * psi[item]; + grad_1 = hpsi[item] - epsilo * spsi[item]; grad_2 = thrust::norm(grad_1); data[tid] += grad_2; data[thread_per_block + tid] += grad_2 / prec[basis_idx]; @@ -237,7 +254,7 @@ __global__ void calc_grad_with_block( beta_st = data[thread_per_block]; for (int basis_idx = tid; basis_idx < n_basis; basis_idx += thread_per_block) { item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi[item] - epsilo * psi[item]; + grad_1 = hpsi[item] - epsilo * spsi[item]; grad[item] = -grad_1 / prec[basis_idx] + beta_st / beta[band_idx] * grad_old[item]; } @@ -372,19 +389,23 @@ __global__ void refresh_hcc_scc_vcc_kernel( template void line_minimize_with_block_op::operator()(T* grad_out, T* hgrad_out, + T* sgrad_out, T* psi_out, T* hpsi_out, + T* spsi_out, const int& n_basis, const int& n_basis_max, const int& n_band) { auto A = reinterpret_cast*>(grad_out); auto B = reinterpret_cast*>(hgrad_out); - auto C = reinterpret_cast*>(psi_out); - auto D = reinterpret_cast*>(hpsi_out); + auto C = reinterpret_cast*>(sgrad_out); + auto D = reinterpret_cast*>(psi_out); + auto E = reinterpret_cast*>(hpsi_out); + auto F = reinterpret_cast*>(spsi_out); line_minimize_with_block<<>>( - A, B, C, D, + A, B, C, D, E, F, n_basis, n_basis_max); CHECK_CUDA_SYNC(); @@ -396,6 +417,7 @@ void calc_grad_with_block_op::operator()(const Real* Real* beta_out, T* psi_out, T* hpsi_out, + T* spsi_out, T* grad_out, T* grad_old_out, const int& n_basis, @@ -404,12 +426,13 @@ void calc_grad_with_block_op::operator()(const Real* { auto A = reinterpret_cast*>(psi_out); auto B = reinterpret_cast*>(hpsi_out); - auto C = reinterpret_cast*>(grad_out); - auto D = reinterpret_cast*>(grad_old_out); + auto C = reinterpret_cast*>(spsi_out); + auto D = reinterpret_cast*>(grad_out); + auto E = reinterpret_cast*>(grad_old_out); calc_grad_with_block<<>>( prec_in, err_out, beta_out, - A, B, C, D, + A, B, C, D, E, n_basis, n_basis_max); CHECK_CUDA_SYNC(); @@ -542,4 +565,4 @@ template struct normalize_op; template struct refresh_hcc_scc_vcc_op, base_device::DEVICE_GPU>; template struct refresh_hcc_scc_vcc_op, base_device::DEVICE_GPU>; template struct refresh_hcc_scc_vcc_op; -} \ No newline at end of file +} diff --git a/source/source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu b/source/source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu index b7bbeb74949..ee81337e2b8 100644 --- a/source/source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu +++ b/source/source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu @@ -11,8 +11,10 @@ template __global__ void line_minimize_with_block( thrust::complex* grad, thrust::complex* hgrad, + thrust::complex* sgrad, thrust::complex* psi, thrust::complex* hpsi, + thrust::complex* spsi, const int n_basis, const int n_basis_max) { @@ -27,7 +29,7 @@ __global__ void line_minimize_with_block( for (int basis_idx = tid; basis_idx < n_basis; basis_idx += THREAD_PER_BLOCK) { item = band_idx * n_basis_max + basis_idx; - data[tid] += (grad[item] * thrust::conj(grad[item])).real(); + data[tid] += (sgrad[item] * thrust::conj(grad[item])).real(); } __syncthreads(); // just do some parallel reduction in shared memory @@ -38,6 +40,9 @@ __global__ void line_minimize_with_block( __syncthreads(); } + if (!(data[0] > 1.0e-20)) { + return; + } Real norm = 1.0 / sqrt(data[0]); __syncthreads(); @@ -48,6 +53,7 @@ __global__ void line_minimize_with_block( item = band_idx * n_basis_max + basis_idx; grad[item] *= norm; hgrad[item] *= norm; + sgrad[item] *= norm; data[tid] += (hpsi[item] * thrust::conj(psi[item])).real(); data[THREAD_PER_BLOCK + tid] += (grad[item] * thrust::conj(hpsi[item])).real(); data[2 * THREAD_PER_BLOCK + tid] += (grad[item] * thrust::conj(hgrad[item])).real(); @@ -67,13 +73,22 @@ __global__ void line_minimize_with_block( epsilo_1 = data[THREAD_PER_BLOCK]; epsilo_2 = data[2 * THREAD_PER_BLOCK]; - theta = 0.5 * abs(atan(2 * epsilo_1/(epsilo_0 - epsilo_2))); + theta = 0.5 * atan2(2 * epsilo_1, epsilo_0 - epsilo_2); + // Choose the rotation associated with the lower Ritz value. + const Real energy_delta = (epsilo_0 - epsilo_2) * cos(2.0 * theta) + + 2.0 * epsilo_1 * sin(2.0 * theta); + const Real energy_1 = 0.5 * (epsilo_0 + epsilo_2 + energy_delta); + const Real energy_2 = 0.5 * (epsilo_0 + epsilo_2 - energy_delta); + if (energy_1 > energy_2) { + theta += 2.0 * atan(1.0); + } cos_theta = cos(theta); sin_theta = sin(theta); for (int basis_idx = tid; basis_idx < n_basis; basis_idx += THREAD_PER_BLOCK) { item = band_idx * n_basis_max + basis_idx; psi [item] = psi [item] * cos_theta + grad [item] * sin_theta; hpsi[item] = hpsi[item] * cos_theta + hgrad[item] * sin_theta; + spsi[item] = spsi[item] * cos_theta + sgrad[item] * sin_theta; } } @@ -84,6 +99,7 @@ __global__ void calc_grad_with_block( Real* beta, thrust::complex* psi, thrust::complex* hpsi, + thrust::complex* spsi, thrust::complex* grad, thrust::complex* grad_old, const int n_basis, @@ -104,7 +120,7 @@ __global__ void calc_grad_with_block( for (int basis_idx = tid; basis_idx < n_basis; basis_idx += THREAD_PER_BLOCK) { item = band_idx * n_basis_max + basis_idx; - data[tid] += (psi[item] * thrust::conj(psi[item])).real(); + data[tid] += (spsi[item] * thrust::conj(psi[item])).real(); } __syncthreads(); // just do some parallel reduction in shared memory @@ -123,6 +139,7 @@ __global__ void calc_grad_with_block( item = band_idx * n_basis_max + basis_idx; psi[item] *= norm; hpsi[item] *= norm; + spsi[item] *= norm; data[tid] += (hpsi[item] * thrust::conj(psi[item])).real(); } __syncthreads(); @@ -141,7 +158,7 @@ __global__ void calc_grad_with_block( data[THREAD_PER_BLOCK + tid] = 0; for (int basis_idx = tid; basis_idx < n_basis; basis_idx += THREAD_PER_BLOCK) { item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi[item] - epsilo * psi[item]; + grad_1 = hpsi[item] - epsilo * spsi[item]; grad_2 = thrust::norm(grad_1); data[tid] += grad_2; data[THREAD_PER_BLOCK + tid] += grad_2 / prec[basis_idx]; @@ -160,7 +177,7 @@ __global__ void calc_grad_with_block( beta_st = data[THREAD_PER_BLOCK]; for (int basis_idx = tid; basis_idx < n_basis; basis_idx += THREAD_PER_BLOCK) { item = band_idx * n_basis_max + basis_idx; - grad_1 = hpsi[item] - epsilo * psi[item]; + grad_1 = hpsi[item] - epsilo * spsi[item]; grad[item] = -grad_1 / prec[basis_idx] + beta_st / beta[band_idx] * grad_old[item]; } @@ -272,19 +289,23 @@ __global__ void refresh_hcc_scc_vcc_kernel( template void line_minimize_with_block_op::operator()(T* grad_out, T* hgrad_out, + T* sgrad_out, T* psi_out, T* hpsi_out, + T* spsi_out, const int& n_basis, const int& n_basis_max, const int& n_band) { auto A = reinterpret_cast*>(grad_out); auto B = reinterpret_cast*>(hgrad_out); - auto C = reinterpret_cast*>(psi_out); - auto D = reinterpret_cast*>(hpsi_out); + auto C = reinterpret_cast*>(sgrad_out); + auto D = reinterpret_cast*>(psi_out); + auto E = reinterpret_cast*>(hpsi_out); + auto F = reinterpret_cast*>(spsi_out); line_minimize_with_block<<>>( - A, B, C, D, + A, B, C, D, E, F, n_basis, n_basis_max); hipCheckOnDebug(); @@ -296,6 +317,7 @@ void calc_grad_with_block_op::operator()(const Real* Real* beta_out, T* psi_out, T* hpsi_out, + T* spsi_out, T* grad_out, T* grad_old_out, const int& n_basis, @@ -304,12 +326,13 @@ void calc_grad_with_block_op::operator()(const Real* { auto A = reinterpret_cast*>(psi_out); auto B = reinterpret_cast*>(hpsi_out); - auto C = reinterpret_cast*>(grad_out); - auto D = reinterpret_cast*>(grad_old_out); + auto C = reinterpret_cast*>(spsi_out); + auto D = reinterpret_cast*>(grad_out); + auto E = reinterpret_cast*>(grad_old_out); calc_grad_with_block<<>>( prec_in, err_out, beta_out, - A, B, C, D, + A, B, C, D, E, n_basis, n_basis_max); hipCheckOnDebug(); @@ -441,4 +464,4 @@ template struct normalize_op; template struct refresh_hcc_scc_vcc_op, base_device::DEVICE_GPU>; template struct refresh_hcc_scc_vcc_op, base_device::DEVICE_GPU>; template struct refresh_hcc_scc_vcc_op; -} \ No newline at end of file +} diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index dbd309041e3..8a531072ea1 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -11,6 +11,7 @@ #include "source_basis/module_pw/test/test_tool.h" #include +#include #include #include @@ -151,13 +152,16 @@ class DiagoBPCGPrepare &zero, hpsi_out, ld_psi); }; + auto spsi_func = [](const T* psi_in, T* spsi_out, const int ld_psi, const int nvec) { + std::copy(psi_in, psi_in + ld_psi * nvec, spsi_out); + }; const int ndim = psi_local.get_current_ngk(); bpcg.init_iter(nband, nband, npw, ndim); std::vector ethr_band(nband, 1e-5); - bpcg.diag(hpsi_func, psi_local.get_pointer(), en, ethr_band); - bpcg.diag(hpsi_func, psi_local.get_pointer(), en, ethr_band); - bpcg.diag(hpsi_func, psi_local.get_pointer(), en, ethr_band); - bpcg.diag(hpsi_func, psi_local.get_pointer(), en, ethr_band); + bpcg.diag(hpsi_func, spsi_func, psi_local.get_pointer(), en, ethr_band); + bpcg.diag(hpsi_func, spsi_func, psi_local.get_pointer(), en, ethr_band); + bpcg.diag(hpsi_func, spsi_func, psi_local.get_pointer(), en, ethr_band); + bpcg.diag(hpsi_func, spsi_func, psi_local.get_pointer(), en, ethr_band); end = MPI_Wtime(); //if(mypnum == 0) printf("diago time:%7.3f\n",end-start); delete [] DIAGOTEST::npw_local; From 60d0cc6e60526ab9d791a6e901d1dc2d95ea4c29 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Mon, 31 Aug 2026 18:50:52 +0800 Subject: [PATCH 02/11] Reject unsupported USPP SDFT and nspin=4 calculations --- source/source_esolver/esolver_fp.cpp | 11 ++ source/source_pw/module_pwdft/hamilt_pw.cpp | 143 +++++++++----------- 2 files changed, 78 insertions(+), 76 deletions(-) diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index b0114402c67..b9939ecb071 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -1,5 +1,6 @@ #include "esolver_fp.h" +#include "source_base/tool_quit.h" #include "source_cell/cal_ux.h" #include "source_estate/module_charge/symm_rho.h" #include "source_cell/read_pp_ucell.h" @@ -69,6 +70,16 @@ void ESolver_FP::before_all_runners(BaseCell& basecell, const Input_para& inp) this->inp_->bndpar, this->inp_->nelec, this->inp_->nupdown); + + if (atoms_info.use_uspp && inp.esolver_type == "sdft") + { + ModuleBase::WARNING_QUIT("ESolver_FP", "USPP is not implemented for esolver_type=sdft."); + } + if (atoms_info.use_uspp && inp.nspin == 4) + { + ModuleBase::WARNING_QUIT("ESolver_FP", "USPP is not implemented for nspin=4."); + } + elecstate::ParamUpdater::update_from_atoms_info(atoms_info); //! 2) setup pw_rho, pw_rhod, pw_big, sf, and read_pseudopotentials diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 9809e43ee46..01dc1f3188a 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -234,93 +234,84 @@ void HamiltPW::sPsi(const T* psi_in, // psi setmem_complex_op()(ps, 0, this->ppcell->nkb * nbands); // spsi = psi + sum qq |beta> - if (PARAM.inp.noncolin) + // qq + char transa = 'N'; + char transb = 'N'; + for (int it = 0; it < ucell->ntype; it++) { - // spsi_nc - std::cout << " noncolinear in uspp is not implemented yet " << std::endl; - exit(0); - } - else - { - // qq - char transa = 'N'; - char transb = 'N'; - for (int it = 0; it < ucell->ntype; it++) + Atom* atoms = &ucell->atoms[it]; + if (atoms->ncpp.tvanp) { - Atom* atoms = &ucell->atoms[it]; - if (atoms->ncpp.tvanp) - { - const int nh = atoms->ncpp.nh; - T* qqc = nullptr; - resmem_complex_op()(qqc, nh * nh, "Hamilt::qqc"); - std::vector qqc_host(nh*nh); - const double* qq_now_host = &this->ppcell->qq_nt.ptr[it * this->ppcell->nhm * this->ppcell->nhm]; + const int nh = atoms->ncpp.nh; + T* qqc = nullptr; + resmem_complex_op()(qqc, nh * nh, "Hamilt::qqc"); + std::vector qqc_host(nh*nh); + const double* qq_now_host = &this->ppcell->qq_nt.ptr[it * this->ppcell->nhm * this->ppcell->nhm]; - for (int i = 0; i < nh; i++) + for (int i = 0; i < nh; i++) + { + for (int j = 0; j < nh; j++) { - for (int j = 0; j < nh; j++) - { - const int source_index = i * this->ppcell->nhm + j; - const int target_index = i * nh + j; + const int source_index = i * this->ppcell->nhm + j; + const int target_index = i * nh + j; - qqc_host[target_index] = static_cast(qq_now_host[source_index]) * one; - } + qqc_host[target_index] = static_cast(qq_now_host[source_index]) * one; } + } - syncmem_complex_h2d_op()(qqc, qqc_host.data(), qqc_host.size()); + syncmem_complex_h2d_op()(qqc, qqc_host.data(), qqc_host.size()); - for (int ia = 0; ia < atoms->na; ia++) - { - const int iat = ucell->itia2iat(it, ia); - gemm_op()(transa, - transb, - nh, - nbands, - nh, - &one, - qqc, - nh, - &becp[this->ppcell->indv_ijkb0[iat]], - this->ppcell->nkb, - &zero, - &ps[this->ppcell->indv_ijkb0[iat]], - this->ppcell->nkb); - } - delmem_complex_op()(qqc); + for (int ia = 0; ia < atoms->na; ia++) + { + const int iat = ucell->itia2iat(it, ia); + gemm_op()(transa, + transb, + nh, + nbands, + nh, + &one, + qqc, + nh, + &becp[this->ppcell->indv_ijkb0[iat]], + this->ppcell->nkb, + &zero, + &ps[this->ppcell->indv_ijkb0[iat]], + this->ppcell->nkb); } + delmem_complex_op()(qqc); } + } - if (nbands == 1) - { - const int inc = 1; - gemv_op()(transa, - npw, - this->ppcell->nkb, - &one, - this->vkb, - this->ppcell->vkbnc, - ps, - inc, - &one, - spsi, - inc); - } - else - { - gemm_op()(transa, - transb, - npw, - nbands, - this->ppcell->nkb, - &one, - this->vkb, - this->ppcell->vkbnc, - ps, - this->ppcell->nkb, - &one, - spsi, - nrow); - } + if (nbands == 1) + { + const int inc = 1; + gemv_op()(transa, + npw, + this->ppcell->nkb, + &one, + this->vkb, + this->ppcell->vkbnc, + ps, + inc, + &one, + spsi, + inc); + } + else + { + gemm_op()(transa, + transb, + npw, + nbands, + this->ppcell->nkb, + &one, + this->vkb, + this->ppcell->vkbnc, + ps, + this->ppcell->nkb, + &one, + spsi, + nrow); } delmem_complex_op()(ps); delmem_complex_op()(becp); From faf44708e1ed0ccd6e472eff8731d4c2758a46f0 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Tue, 1 Sep 2026 15:20:01 +0800 Subject: [PATCH 03/11] Fix: Synchronize PW projector table caches after cell rescaling --- source/source_pw/module_pwdft/vnl_pw.cpp | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/source/source_pw/module_pwdft/vnl_pw.cpp b/source/source_pw/module_pwdft/vnl_pw.cpp index 7a8236684f1..1c1d3ed35d7 100644 --- a/source/source_pw/module_pwdft/vnl_pw.cpp +++ b/source/source_pw/module_pwdft/vnl_pw.cpp @@ -336,6 +336,19 @@ void pseudopot_cell_vnl::rescale_vnl(const double& omega_in) { this->qrad.ptr[i] *= ratio; } + if (this->use_gpu_) + { + if (this->s_tab != nullptr) + { + castmem_d2s_h2d_op()(this->s_tab, this->tab.ptr, this->tab.getSize()); + } + // The double table is also used by GPU force and stress paths. + syncmem_d2d_h2d_op()(this->d_tab, this->tab.ptr, this->tab.getSize()); + } + else if (this->s_tab != nullptr) + { + castmem_d2s_h2h_op()(this->s_tab, this->tab.ptr, this->tab.getSize()); + } } template <> From a091c341c1386e40a43325f79d8fc43f04119c6a Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Tue, 1 Sep 2026 18:15:01 +0800 Subject: [PATCH 04/11] Fix: Correct float input handling in radial_fft_q --- source/source_pw/module_pwdft/vnl_pw.h | 6 +++ source/source_pw/module_pwdft/vnl_pw_qrad.cpp | 37 +++++-------------- 2 files changed, 15 insertions(+), 28 deletions(-) diff --git a/source/source_pw/module_pwdft/vnl_pw.h b/source/source_pw/module_pwdft/vnl_pw.h index 5b58f486702..ca6a9f06a51 100644 --- a/source/source_pw/module_pwdft/vnl_pw.h +++ b/source/source_pw/module_pwdft/vnl_pw.h @@ -145,6 +145,12 @@ class pseudopot_cell_vnl const double* qnorm, const ModuleBase::matrix ylm, std::complex* qg) const; + + /** + * @brief Compute the radial Fourier transform using raw CPU pointers + * + * This template is instantiated for CPU float and double precision only. + */ template void radial_fft_q(Device* ctx, const int ng, diff --git a/source/source_pw/module_pwdft/vnl_pw_qrad.cpp b/source/source_pw/module_pwdft/vnl_pw_qrad.cpp index cc45f0563c7..3fc367eb5f4 100644 --- a/source/source_pw/module_pwdft/vnl_pw_qrad.cpp +++ b/source/source_pw/module_pwdft/vnl_pw_qrad.cpp @@ -18,7 +18,7 @@ * This file contains: * - compute_qrad(): build the qrad interpolation table * - radial_fft_q(): interpolate qrad on-the-fly for given G-vectors - * - Explicit template instantiations for CPU/GPU and float/double + * - Explicit template instantiations for CPU float/double */ /** @@ -184,12 +184,12 @@ void pseudopot_cell_vnl::radial_fft_q(const int ng, } /** - * @brief Interpolate the radial Q-function on given G-vectors (device template version). + * @brief Interpolate the radial Q-function on given G-vectors (CPU raw-pointer template version). * - * This version works with raw device pointers for both CPU and GPU backends. + * This version works with raw CPU pointers. * The angular momentum l is determined from the combined lm index. * - * @param ctx device context (CPU or GPU) + * @param ctx CPU device context * @param ng number of G-vectors * @param ih first beta function index * @param jh second beta function index @@ -229,8 +229,6 @@ void pseudopot_cell_vnl::radial_fft_q(Device* ctx, setmem_complex_op()(qg, 0, ng); - const double* qnorm_double = reinterpret_cast(qnorm); - // makes the sum over the non zero LM int l = -1; std::complex pref(0.0, 0.0); @@ -273,7 +271,8 @@ void pseudopot_cell_vnl::radial_fft_q(Device* ctx, double work = 0.0; for (int ig = 0; ig < ng; ig++) { - if (std::abs(qnorm_double[ig] - qm1) > 1e-6) + const double qnorm_value = static_cast(qnorm[ig]); + if (std::abs(qnorm_value - qm1) > 1e-6) { work = ModuleBase::PolyInt::Polynomial_Interpolation(this->qrad, itype, @@ -281,15 +280,15 @@ void pseudopot_cell_vnl::radial_fft_q(Device* ctx, ijv, PARAM.globalv.nqxq, PARAM.globalv.dq, - qnorm_double[ig]); - qm1 = qnorm_double[ig]; + qnorm_value); + qm1 = qnorm_value; } qg[ig] += pref * static_cast(work) * ylm[lp * ng + ig]; } } } -// Explicit instantiations for CPU/GPU and float/double precision. +// Explicit instantiations for CPU float/double precision. // These must stay in the same translation unit as the template definition. template void pseudopot_cell_vnl::radial_fft_q(base_device::DEVICE_CPU*, const int, @@ -307,21 +306,3 @@ template void pseudopot_cell_vnl::radial_fft_q( const double*, const double*, std::complex*) const; -#if defined(__CUDA) || defined(__ROCM) -template void pseudopot_cell_vnl::radial_fft_q(base_device::DEVICE_GPU*, - const int, - const int, - const int, - const int, - const float*, - const float*, - std::complex*) const; -template void pseudopot_cell_vnl::radial_fft_q(base_device::DEVICE_GPU*, - const int, - const int, - const int, - const int, - const double*, - const double*, - std::complex*) const; -#endif From 902dac4a5817f4e998ec6ae42c1d0d35cb997351 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Wed, 2 Sep 2026 14:43:04 +0800 Subject: [PATCH 05/11] Fix: Use double becsum for single-precision USPP force and stress --- source/source_estate/elecstate_pw.cpp | 42 ++++++++++++++----- source/source_estate/elecstate_pw.h | 28 ++++++++++--- .../source_estate/test/elecstate_pw_test.cpp | 2 + source/source_pw/module_pwdft/force_pw_us.cpp | 11 ++++- source/source_pw/module_pwdft/stress_us.cpp | 11 ++++- 5 files changed, 74 insertions(+), 20 deletions(-) diff --git a/source/source_estate/elecstate_pw.cpp b/source/source_estate/elecstate_pw.cpp index 9ff18d7c1de..e4424cf8fef 100644 --- a/source/source_estate/elecstate_pw.cpp +++ b/source/source_estate/elecstate_pw.cpp @@ -49,10 +49,6 @@ ElecStatePW::~ElecStatePW() delete[] this->kin_r; } } - if (PARAM.globalv.use_uspp) - { - delmem_var_h_op()(this->becsum); - } delmem_complex_op()(this->wfcr); delmem_complex_op()(this->wfcr_another_spin); } @@ -291,9 +287,8 @@ void ElecStatePW::cal_becsum(const psi::Psi& psi) const int nkb = this->ppcell->nkb; this->vkb = this->ppcell->template get_vkb_data(); const int nh_tot = this->ppcell->nhm * (this->ppcell->nhm + 1) / 2; - // becsum on CPU (forces_us / stress_us use CPU dgemm) - resmem_var_h_op()(becsum, nh_tot * ucell->nat * PARAM.inp.nspin, "ElecState::becsum"); - setmem_var_h_op()(becsum, 0, nh_tot * ucell->nat * PARAM.inp.nspin); + const int becsum_size = nh_tot * ucell->nat * PARAM.inp.nspin; + this->becsum_.assign(becsum_size, 0.0); // becp: device buffer for gemm, then D2H for host loops T* becp = nullptr; @@ -429,11 +424,11 @@ void ElecStatePW::cal_becsum(const psi::Psi& psi) { if (ih == jh) { - becsum[index + ijh] += std::real(aux_gk_host[ih * nh_atom + jh]); + this->becsum_[index + ijh] += static_cast(std::real(aux_gk_host[ih * nh_atom + jh])); } else { - becsum[index + ijh] += 2.0 * std::real(aux_gk_host[ih * nh_atom + jh]); + this->becsum_[index + ijh] += 2.0 * static_cast(std::real(aux_gk_host[ih * nh_atom + jh])); } ijh++; } @@ -470,7 +465,7 @@ void ElecStatePW::add_usrho(const psi::Psi& psi) // add to the charge density in reciprocal space the part which is due to the US augmentation. if (PARAM.globalv.use_uspp) { - this->addusdens_g(becsum, this->charge->rhog); + this->addusdens_g(this->charge->rhog); } // transform back to real space using dense grids if (PARAM.globalv.double_grid || PARAM.globalv.use_uspp) @@ -483,13 +478,14 @@ void ElecStatePW::add_usrho(const psi::Psi& psi) } template -void ElecStatePW::addusdens_g(const Real* becsum, std::complex** rhog) +void ElecStatePW::addusdens_g(std::complex** rhog) { const T one{1, 0}; const T zero{0, 0}; const int npw = this->charge->rhopw->npw; const int lmaxq = this->ppcell->lmaxq; const int nh_tot = this->ppcell->nhm * (this->ppcell->nhm + 1) / 2; + const double* becsum = this->becsum_.data(); Structure_Factor* psf = this->ppcell->psf; const std::complex ci_tpi = ModuleBase::NEG_IMAG_UNIT * ModuleBase::TWO_PI; @@ -577,11 +573,35 @@ void ElecStatePW::addusdens_g(const Real* becsum, std::complex +const std::vector* get_becsum(const ElecState& elec) +{ + const ElecStatePW, Device>* double_elec = dynamic_cast, Device>*>(&elec); + if (double_elec != nullptr) + { + return &double_elec->get_becsum(); + } + + const ElecStatePW, Device>* single_elec = dynamic_cast, Device>*>(&elec); + if (single_elec != nullptr) + { + return &single_elec->get_becsum(); + } + + return nullptr; +} + template class ElecStatePW, base_device::DEVICE_CPU>; template class ElecStatePW, base_device::DEVICE_CPU>; +template const std::vector* get_becsum(const ElecState& elec); #if ((defined __CUDA) || (defined __ROCM)) template class ElecStatePW, base_device::DEVICE_GPU>; template class ElecStatePW, base_device::DEVICE_GPU>; +template const std::vector* get_becsum(const ElecState& elec); #endif } // namespace elecstate diff --git a/source/source_estate/elecstate_pw.h b/source/source_estate/elecstate_pw.h index 203838878ab..0408d4c386d 100644 --- a/source/source_estate/elecstate_pw.h +++ b/source/source_estate/elecstate_pw.h @@ -1,6 +1,8 @@ #ifndef ELECSTATEPW_H #define ELECSTATEPW_H +#include + #include #include "elecstate.h" @@ -41,7 +43,15 @@ class ElecStatePW : public ElecState //! calculate becsum for uspp void cal_becsum(const psi::Psi& psi); - Real* becsum = nullptr; + /** + * @brief Return the USPP projector occupancy coefficients. + * + * @return Read-only canonical double-precision coefficients. + */ + const std::vector& get_becsum() const + { + return becsum_; + } //! init rho_data and kin_r_data void init_rho_data(); @@ -74,7 +84,7 @@ class ElecStatePW : public ElecState //! Non-local pseudopotentials //! \sum_lm Q_lm(r) \sum_i w_i - void addusdens_g(const Real* becsum, std::complex** rhog); + void addusdens_g(std::complex** rhog); Device * ctx = {}; @@ -89,6 +99,8 @@ class ElecStatePW : public ElecState T* wfcr_another_spin = nullptr; private: + std::vector becsum_; + using meta_op = hamilt::meta_pw_op; using elecstate_pw_op = elecstate::elecstate_pw_op; @@ -106,9 +118,6 @@ class ElecStatePW : public ElecState using syncmem_complex_d2h_op = base_device::memory::synchronize_memory_op; using syncmem_complex_h2d_op = base_device::memory::synchronize_memory_op; - using resmem_var_h_op = base_device::memory::resize_memory_op; - using delmem_var_h_op = base_device::memory::delete_memory_op; - using setmem_var_h_op = base_device::memory::set_memory_op; using syncmem_var_h2d_op = base_device::memory::synchronize_memory_op; using syncmem_var_d2h_op = base_device::memory::synchronize_memory_op; @@ -116,6 +125,15 @@ class ElecStatePW : public ElecState using gemm_op = ModuleBase::gemm_op; }; +/** + * @brief Return the USPP projector occupancy coefficients of a PW electronic state. + * + * @param elec Electronic state to inspect. + * @return Read-only coefficients, or nullptr when the state is not a supported PW state for Device. + */ +template +const std::vector* get_becsum(const ElecState& elec); + } // namespace elecstate #endif diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 08ef2a53d3d..ee59cce74f4 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -242,6 +242,7 @@ TEST_F(ElecStatePWTest, ConstructorDouble) EXPECT_EQ(elecstate_pw_d->charge, chg); EXPECT_EQ(elecstate_pw_d->klist, klist); EXPECT_EQ(elecstate_pw_d->bigpw, bigpw); + EXPECT_TRUE(elecstate_pw_d->get_becsum().empty()); } TEST_F(ElecStatePWTest, ConstructorSingle) @@ -257,6 +258,7 @@ TEST_F(ElecStatePWTest, ConstructorSingle) EXPECT_EQ(elecstate_pw_s->charge, chg); EXPECT_EQ(elecstate_pw_s->klist, klist); EXPECT_EQ(elecstate_pw_s->bigpw, bigpw); + EXPECT_TRUE(elecstate_pw_s->get_becsum().empty()); } TEST_F(ElecStatePWTest, InitRhoDataDouble) diff --git a/source/source_pw/module_pwdft/force_pw_us.cpp b/source/source_pw/module_pwdft/force_pw_us.cpp index 7d6205f4c94..cf22e3e07ff 100644 --- a/source/source_pw/module_pwdft/force_pw_us.cpp +++ b/source/source_pw/module_pwdft/force_pw_us.cpp @@ -1,3 +1,6 @@ +#include +#include + #include "force_pw.h" #include "source_base/parallel_reduce.h" #include "source_pw/module_pwdft/vnl_pw.h" @@ -29,11 +32,15 @@ void Forces::cal_force_us(ModuleBase::matrix& forcenl, const int nh_tot = nlpp.nhm * (nlpp.nhm + 1) / 2; const std::complex fac = ModuleBase::NEG_IMAG_UNIT * ucell.tpiba; const std::complex ci_tpi = ModuleBase::IMAG_UNIT * ModuleBase::TWO_PI; - double* becsum = static_cast, Device>&>(elec).becsum; + ModuleBase::matrix veff = elec.pot->get_eff_v(); + const std::vector* becsum_vector = elecstate::get_becsum(elec); + assert(becsum_vector != nullptr); + const std::size_t becsum_size = static_cast(veff.nr) * static_cast(ucell.nat) * nh_tot; + assert(becsum_vector->size() == becsum_size); + const double* becsum = becsum_vector->data(); ModuleBase::matrix forceq(ucell.nat, 3); - ModuleBase::matrix veff = elec.pot->get_eff_v(); ModuleBase::ComplexMatrix vg(PARAM.inp.nspin, npw); // fourier transform of the total effective potential for (int is = 0; is < PARAM.inp.nspin; is++) diff --git a/source/source_pw/module_pwdft/stress_us.cpp b/source/source_pw/module_pwdft/stress_us.cpp index 82a0f16eb73..e294640f470 100644 --- a/source/source_pw/module_pwdft/stress_us.cpp +++ b/source/source_pw/module_pwdft/stress_us.cpp @@ -1,3 +1,6 @@ +#include +#include + #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" #include "source_io/module_parameter/parameter.h" @@ -23,11 +26,15 @@ void Stress_PW::stress_us(ModuleBase::matrix& sigma, const int nh_tot = nlpp.nhm * (nlpp.nhm + 1) / 2; const std::complex fac = ModuleBase::NEG_IMAG_UNIT * ucell.tpiba; const std::complex ci_tpi = ModuleBase::IMAG_UNIT * ModuleBase::TWO_PI; - double* becsum = static_cast, Device>*>(this->pelec)->becsum; + ModuleBase::matrix veff = this->pelec->pot->get_eff_v(); + const std::vector* becsum_vector = elecstate::get_becsum(*this->pelec); + assert(becsum_vector != nullptr); + const std::size_t becsum_size = static_cast(veff.nr) * static_cast(ucell.nat) * nh_tot; + assert(becsum_vector->size() == becsum_size); + const double* becsum = becsum_vector->data(); ModuleBase::matrix stressus(3, 3); - ModuleBase::matrix veff = this->pelec->pot->get_eff_v(); ModuleBase::ComplexMatrix vg(PARAM.inp.nspin, npw); // fourier transform of the total effective potential for (int is = 0; is < PARAM.inp.nspin; is++) From b3a5c08669e00e8be7c30503485fa26e75e2b075 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 3 Sep 2026 18:02:37 +0800 Subject: [PATCH 06/11] Reject unsupported USPP calculations before they start --- source/source_esolver/esolver_fp.cpp | 25 +++---- source/source_pw/module_pwdft/CMakeLists.txt | 1 + .../source_pw/module_pwdft/uspp_support.cpp | 74 +++++++++++++++++++ source/source_pw/module_pwdft/uspp_support.h | 24 ++++++ 4 files changed, 111 insertions(+), 13 deletions(-) create mode 100644 source/source_pw/module_pwdft/uspp_support.cpp create mode 100644 source/source_pw/module_pwdft/uspp_support.h diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index b9939ecb071..5f6c17271ef 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -13,6 +13,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/setup_pwrho.h" // mohan 20251005 +#include "source_pw/module_pwdft/uspp_support.h" #include "source_hamilt/module_xc/xc_functional.h" // mohan 20251005 #include "source_io/module_ctrl/ctrl_output_fp.h" #include "source_io/module_chgpot/write_init.h" // write_chg_init, write_pot_init @@ -71,17 +72,19 @@ void ESolver_FP::before_all_runners(BaseCell& basecell, const Input_para& inp) this->inp_->nelec, this->inp_->nupdown); - if (atoms_info.use_uspp && inp.esolver_type == "sdft") - { - ModuleBase::WARNING_QUIT("ESolver_FP", "USPP is not implemented for esolver_type=sdft."); - } - if (atoms_info.use_uspp && inp.nspin == 4) - { - ModuleBase::WARNING_QUIT("ESolver_FP", "USPP is not implemented for nspin=4."); - } - elecstate::ParamUpdater::update_from_atoms_info(atoms_info); + XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); + pw::validate_uspp_support(atoms_info.use_uspp, + inp.basis_type, + inp.esolver_type, + inp.nspin, + XC_Functional::get_func_type(), + inp.berry_phase, + inp.towannier90, + inp.cal_cond); + GlobalV::ofs_running << XC_Functional::output_info() << std::endl; + //! 2) setup pw_rho, pw_rhod, pw_big, sf, and read_pseudopotentials pw::setup_pwrho(ucell, PARAM.globalv.double_grid, this->pw_rho_flag, this->pw_rho, this->pw_rhod, this->pw_big, this->classname, inp); @@ -123,10 +126,6 @@ void ESolver_FP::before_all_runners(BaseCell& basecell, const Input_para& inp) //! 10) calculate the structure factor this->sf.setup(&ucell, Pgrid, this->pw_rhod); - //! 11) setup the xc functional - XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func); - GlobalV::ofs_running<chr.set_rhopw(this->pw_rhod); // mohan add 20251130 diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index fad0609edc8..ad769f4ca39 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -20,6 +20,7 @@ list(APPEND objects setup_pot.cpp setup_pwrho.cpp setup_pwwfc.cpp + uspp_support.cpp update_cell_pw.cpp setup_dftu_pw.cpp deltaspin_pw.cpp diff --git a/source/source_pw/module_pwdft/uspp_support.cpp b/source/source_pw/module_pwdft/uspp_support.cpp new file mode 100644 index 00000000000..5e5fd9075a6 --- /dev/null +++ b/source/source_pw/module_pwdft/uspp_support.cpp @@ -0,0 +1,74 @@ +#include "uspp_support.h" + +#include "source_base/tool_quit.h" + +#include +#include + +namespace pw +{ + +void validate_uspp_support(const bool use_uspp, + const std::string& basis_type, + const std::string& esolver_type, + const int nspin, + const int xc_func_type, + const bool berry_phase, + const bool towannier90, + const bool cal_cond) +{ + if (!use_uspp) + { + return; + } + + std::vector violations; + if (basis_type != "pw") + { + violations.push_back("basis_type=" + basis_type + " (only pw is supported)"); + } + if (esolver_type != "ksdft") + { + violations.push_back("esolver_type=" + esolver_type + " (only ksdft is supported)"); + } + if (nspin != 1 && nspin != 2) + { + violations.push_back("nspin=" + std::to_string(nspin) + " (only 1 and 2 are supported)"); + } + if (xc_func_type != 1 && xc_func_type != 2) + { + violations.push_back("XC functional type=" + std::to_string(xc_func_type) + " (only LDA and GGA are supported)"); + } + if (berry_phase) + { + violations.push_back("berry_phase=true is not supported"); + } + if (towannier90) + { + violations.push_back("towannier90=true is not supported"); + } + if (cal_cond) + { + violations.push_back("cal_cond=true is not supported"); + } + + if (violations.empty()) + { + return; + } + + std::ostringstream message; + message << "Unsupported USPP configuration: "; + for (std::size_t index = 0; index < violations.size(); ++index) + { + if (index != 0) + { + message << "; "; + } + message << violations[index]; + } + message << "."; + ModuleBase::WARNING_QUIT("pw::validate_uspp_support", message.str()); +} + +} // namespace pw diff --git a/source/source_pw/module_pwdft/uspp_support.h b/source/source_pw/module_pwdft/uspp_support.h new file mode 100644 index 00000000000..12ee8a138df --- /dev/null +++ b/source/source_pw/module_pwdft/uspp_support.h @@ -0,0 +1,24 @@ +#ifndef USPP_SUPPORT_H_ +#define USPP_SUPPORT_H_ + +#include + +namespace pw +{ + +/** + * Validate that a calculation using ultrasoft pseudopotentials stays within + * the currently reviewed support boundary. + */ +void validate_uspp_support(bool use_uspp, + const std::string& basis_type, + const std::string& esolver_type, + int nspin, + int xc_func_type, + bool berry_phase, + bool towannier90, + bool cal_cond); + +} // namespace pw + +#endif From 6c54a8b3903d8fb64fc160e5f230846a2a2d5546 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 3 Sep 2026 19:01:32 +0800 Subject: [PATCH 07/11] Fix: Use a dense FFT grid when only the z dimension is increased --- source/source_io/module_parameter/read_inp_sys.cpp | 2 +- source/source_io/test_serial/read_input_item_test.cpp | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/source/source_io/module_parameter/read_inp_sys.cpp b/source/source_io/module_parameter/read_inp_sys.cpp index c20ad9c5b4a..d3ef1756ee4 100644 --- a/source/source_io/module_parameter/read_inp_sys.cpp +++ b/source/source_io/module_parameter/read_inp_sys.cpp @@ -1177,7 +1177,7 @@ Available options are: item.default_value = "0"; read_sync_int(input.ndz); item.reset_value = [](const Input_Item& item, Parameter& para) { - if (para.input.ndy > para.input.ny) + if (para.input.ndz > para.input.nz) { para.sys.double_grid = true; } diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index c5815f858ae..0b393ae487a 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -617,6 +617,7 @@ TEST_F(InputTest, Item_test) } { // ndx auto it = find_label("ndx", readinput.input_lists); + param.sys.double_grid = false; param.input.ndx = 2; param.input.nx = 1; it->second.reset_value(it->second, param); @@ -639,6 +640,7 @@ TEST_F(InputTest, Item_test) } { // ndy auto it = find_label("ndy", readinput.input_lists); + param.sys.double_grid = false; param.input.ndy = 2; param.input.ny = 1; it->second.reset_value(it->second, param); @@ -661,6 +663,7 @@ TEST_F(InputTest, Item_test) } { // ndz auto it = find_label("ndz", readinput.input_lists); + param.sys.double_grid = false; param.input.ndz = 2; param.input.nz = 1; it->second.reset_value(it->second, param); From d5458b84c4ce2d1d97f085d9ecacce38b421edf2 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 3 Sep 2026 19:21:29 +0800 Subject: [PATCH 08/11] Test: Add USPP BPCG regression coverage with BNDPAR --- tests/01_PW/212_PW_USPP_BPCG/INPUT | 40 +++++++++++++++++++++++++ tests/01_PW/212_PW_USPP_BPCG/KPT | 4 +++ tests/01_PW/212_PW_USPP_BPCG/README | 1 + tests/01_PW/212_PW_USPP_BPCG/STRU | 13 ++++++++ tests/01_PW/212_PW_USPP_BPCG/result.ref | 5 ++++ tests/01_PW/CASES_CPU.txt | 1 + 6 files changed, 64 insertions(+) create mode 100644 tests/01_PW/212_PW_USPP_BPCG/INPUT create mode 100644 tests/01_PW/212_PW_USPP_BPCG/KPT create mode 100644 tests/01_PW/212_PW_USPP_BPCG/README create mode 100644 tests/01_PW/212_PW_USPP_BPCG/STRU create mode 100644 tests/01_PW/212_PW_USPP_BPCG/result.ref diff --git a/tests/01_PW/212_PW_USPP_BPCG/INPUT b/tests/01_PW/212_PW_USPP_BPCG/INPUT new file mode 100644 index 00000000000..c938c190ad9 --- /dev/null +++ b/tests/01_PW/212_PW_USPP_BPCG/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +# Parameters (1.General) +suffix autotest +calculation scf +nbands 10 +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB + +# Parameters (2.Iteration) +ecutwfc 8 +ecutrho 60 +scf_thr 1e-9 +scf_nmax 100 + +# Parameters (3.Basis) +basis_type pw +ks_solver bpcg +kpar 1 +bndpar 2 + +# Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +# Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 + +pseudo_mesh 1 +pseudo_rcut 10 + +cal_force 1 +cal_stress 1 + +pw_seed 1 diff --git a/tests/01_PW/212_PW_USPP_BPCG/KPT b/tests/01_PW/212_PW_USPP_BPCG/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/01_PW/212_PW_USPP_BPCG/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/01_PW/212_PW_USPP_BPCG/README b/tests/01_PW/212_PW_USPP_BPCG/README new file mode 100644 index 00000000000..bc5059c862f --- /dev/null +++ b/tests/01_PW/212_PW_USPP_BPCG/README @@ -0,0 +1 @@ +Test UPF201 USPP with PW BPCG and BNDPAR=2. diff --git a/tests/01_PW/212_PW_USPP_BPCG/STRU b/tests/01_PW/212_PW_USPP_BPCG/STRU new file mode 100644 index 00000000000..140895b1f08 --- /dev/null +++ b/tests/01_PW/212_PW_USPP_BPCG/STRU @@ -0,0 +1,13 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.pbe-nd-rrkjus.UPF + +LATTICE_CONSTANT +5.4 + +ATOMIC_POSITIONS +Direct + +Fe +8 +1 +0 0 0 diff --git a/tests/01_PW/212_PW_USPP_BPCG/result.ref b/tests/01_PW/212_PW_USPP_BPCG/result.ref new file mode 100644 index 00000000000..4805a3840b0 --- /dev/null +++ b/tests/01_PW/212_PW_USPP_BPCG/result.ref @@ -0,0 +1,5 @@ +etotref -673.8349347374721674 +etotperatomref -673.8349347375 +totalforceref 0.000000 +totalstressref 66620.137229 +totaltimeref 0.97 diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index ee87738c7dc..f7df434e4f1 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -116,6 +116,7 @@ scf_out_chg_tau 209_PW_DFTHALF 210_PW_kspace_shift 211_PW_BPCG_KB_OCP_CHG +212_PW_USPP_BPCG 801_PW_LT_sc 802_PW_LT_fcc 803_PW_LT_bcc From c9163cb719b4a30c4d57ccd10fe7e9ab5484839f Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 3 Sep 2026 20:06:06 +0800 Subject: [PATCH 09/11] Resolve CI/CD failure regarding Makefile --- source/Makefile.Objects | 1 + 1 file changed, 1 insertion(+) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 7104d8a62e6..ad68291ff0a 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -819,6 +819,7 @@ OBJS_SRCPW=h_ewald_pw.o\ setup_pot.o\ setup_pwrho.o\ setup_pwwfc.o\ + uspp_support.o\ update_cell_pw.o\ dftu_base.o\ dftu_base_io.o\ From f955fcf7f19066cc8fd383a955f5530c1beca058 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 3 Sep 2026 21:19:39 +0800 Subject: [PATCH 10/11] Update 005_PW_SDFT_MALL_BPCG_GPU reference --- tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref index cd6c5029d45..4ff313683ac 100644 --- a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref +++ b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -96.9361125708192191 -etotperatomref -48.4680562854 -totalforceref 248.979476 -totalstressref 230453.662470 +etotref -96.9361166620910950 +etotperatomref -48.4680583310 +totalforceref 248.979382 +totalstressref 230454.027073 totaltimeref 6.44 From b0ad263476ccd63a5950bcdef1ad1935879576ac Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Fri, 4 Sep 2026 02:30:41 +0800 Subject: [PATCH 11/11] Update BPCG output references after solver correction --- .../pchgi4s1.cube.ref | 1944 ++++++++--------- .../087_PW_get_pchg_kpar_bndpar/result.ref | 4 +- .../089_PW_get_wf_kpar_bndpar/result.ref | 108 +- 3 files changed, 1028 insertions(+), 1028 deletions(-) diff --git a/tests/01_PW/087_PW_get_pchg_kpar_bndpar/pchgi4s1.cube.ref b/tests/01_PW/087_PW_get_pchg_kpar_bndpar/pchgi4s1.cube.ref index 64aa257d8da..49c2d24afab 100644 --- a/tests/01_PW/087_PW_get_pchg_kpar_bndpar/pchgi4s1.cube.ref +++ b/tests/01_PW/087_PW_get_pchg_kpar_bndpar/pchgi4s1.cube.ref @@ -6,975 +6,975 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 18 0.247222 0.247222 0.000000 14 4.000000 0.000000 0.000000 0.000000 14 4.000000 2.581000 2.403000 2.225000 - 4.20029750192e-07 2.16808376118e-03 9.82863221299e-03 1.98326912348e-02 2.65751828509e-02 2.84336420937e-02 - 2.69964765330e-02 2.34251177805e-02 1.81738933489e-02 1.22124717139e-02 6.88854816057e-03 3.24502800472e-03 - 1.80068981020e-03 2.11662161462e-03 2.83289618042e-03 2.90745840709e-03 2.22662294366e-03 9.82247459848e-04 - 2.68017220843e-03 1.25911282186e-02 2.67763113338e-02 3.73940667175e-02 4.08091008883e-02 3.92506072980e-02 - 3.51369466892e-02 2.87939010083e-02 2.06266572097e-02 1.24496358422e-02 6.22361503880e-03 2.87770871702e-03 - 2.20333370353e-03 2.94946477550e-03 3.50821141886e-03 2.95007751184e-03 1.32897940269e-03 3.67378043955e-05 - 1.10791677569e-02 2.74717765373e-02 4.24693464343e-02 4.95485558218e-02 4.97433508542e-02 4.65050333066e-02 - 4.05514020694e-02 3.13109944493e-02 2.03335201468e-02 1.08919907795e-02 5.09697932808e-03 2.94488670387e-03 - 3.14839724560e-03 3.94708088084e-03 3.82901311213e-03 2.19686908770e-03 1.82065916978e-04 1.61605529743e-03 - 2.13974040041e-02 3.83527207545e-02 4.98320109255e-02 5.39490022753e-02 5.35374311218e-02 4.99038993486e-02 - 4.17570663783e-02 2.93994406801e-02 1.68244577876e-02 8.19001582298e-03 4.38722148170e-03 3.78776366804e-03 - 4.30381130173e-03 4.31075390174e-03 2.94265738781e-03 6.90498805892e-04 4.37359583750e-04 6.83532471512e-03 - 2.80697841783e-02 4.16061547829e-02 4.97903369898e-02 5.32212447920e-02 5.31036435771e-02 4.80821108233e-02 - 3.69232450069e-02 2.28004860969e-02 1.15793794216e-02 6.11019050391e-03 4.88003828191e-03 5.06928112185e-03 - 4.81475967786e-03 3.42782295564e-03 1.24064639072e-03 4.06383533041e-05 3.17932458688e-03 1.32232286813e-02 - 2.95054836029e-02 3.94534935925e-02 4.58152241503e-02 4.88424186199e-02 4.75133251420e-02 3.98362724384e-02 - 2.70326150551e-02 1.47932285642e-02 7.93360199597e-03 6.16088789107e-03 6.27846445388e-03 5.84844698466e-03 - 4.19818724131e-03 1.85537068252e-03 1.51260753251e-04 1.15622447183e-03 6.90007518895e-03 1.73818943385e-02 - 2.73305383590e-02 3.45431377800e-02 3.92230032822e-02 4.06198178295e-02 3.70715278537e-02 2.81844039063e-02 - 1.75671145350e-02 1.03576897806e-02 7.96349000072e-03 7.87260031073e-03 7.39103649381e-03 5.56844855583e-03 - 2.90409283459e-03 6.48179427160e-04 2.89884776935e-04 3.10249405240e-03 9.48795058122e-03 1.83318670748e-02 - 2.31485274185e-02 2.79792899727e-02 3.06618998927e-02 3.03296845973e-02 2.62260850473e-02 1.95979654619e-02 - 1.38663434103e-02 1.11831976846e-02 1.04341718095e-02 9.49759643826e-03 7.42379442921e-03 4.47741853656e-03 - 1.65893007816e-03 2.28783708195e-04 1.12323764149e-03 4.59313207952e-03 1.01927111897e-02 1.68486324376e-02 - 1.80780560523e-02 2.09922636249e-02 2.24247525199e-02 2.21005263644e-02 2.01240315240e-02 1.76423301327e-02 - 1.58844287211e-02 1.45870215438e-02 1.26860283070e-02 9.82598315197e-03 6.38783476213e-03 3.08255457252e-03 - 8.32214138116e-04 3.98996687526e-04 1.94259719555e-03 5.11244329241e-03 9.37243898804e-03 1.39902628379e-02 - 1.33832456969e-02 1.54251971314e-02 1.71044723532e-02 1.85082067880e-02 1.95899698068e-02 2.01218221392e-02 - 1.94245159915e-02 1.69120887283e-02 1.29706524646e-02 8.60339563377e-03 4.66349811964e-03 1.79667454536e-03 - 4.89087976908e-04 8.04964579527e-04 2.38067547347e-03 4.81536912275e-03 7.77896652266e-03 1.07973657373e-02 - 1.01227197424e-02 1.24614235240e-02 1.54271923963e-02 1.88078481528e-02 2.16843532231e-02 2.26237496715e-02 - 2.06379086525e-02 1.62263312556e-02 1.09704604659e-02 6.26130135602e-03 2.83070423471e-03 9.58373471492e-04 - 5.44109822713e-04 1.17034260497e-03 2.43674530939e-03 4.14795933079e-03 6.12372500826e-03 8.12058948797e-03 - 8.79657806751e-03 1.22227372944e-02 1.65688785523e-02 2.08382045024e-02 2.32714115737e-02 2.23784184097e-02 - 1.83044121880e-02 1.27610880363e-02 7.57616801232e-03 3.75188634781e-03 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