fix a call to aug_op_pw_coeffs_deriv_gpu()

electronic-structure · Mar 25, 2020 · d0efeb2 · d0efeb2
1 parent c855ba5
commit d0efeb2
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Showing 3 changed files with 5 additions and 4 deletions.
diff --git a/src/density/augmentation_operator.cpp b/src/density/augmentation_operator.cpp
@@ -277,7 +277,7 @@ void Augmentation_operator_gvec_deriv::prepare(Atom_type const& atom_type__,
 {
     PROFILE("sirius::Augmentation_operator_gvec_deriv::prepare");
 
-    int lmax_beta = atom_type__.indexr().lmax();
+    int lmax_beta = atom_type__.lmax_beta();
 
     /* number of beta- radial functions */
     int nbrf = atom_type__.mt_radial_basis_size();
@@ -394,7 +394,6 @@ void Augmentation_operator_gvec_deriv::generate_pw_coeffs(Atom_type const& atom_
 
     switch (atom_type__.parameters().processing_unit()) {
         case device_t::CPU: {
-            auto gc = gaunt_coefs_->get_full_set_L3();
             #pragma omp parallel for schedule(static)
             for (int igloc = 0; igloc < gvec_count; igloc++) {
                 /* index of the G-vector shell */
@@ -428,7 +427,7 @@ void Augmentation_operator_gvec_deriv::generate_pw_coeffs(Atom_type const& atom_
             aug_op_pw_coeffs_deriv_gpu(gvec_count, gvec_shell_.at(memory_t::device), gvec_cart_.at(memory_t::device),
                 idx_.at(memory_t::device), static_cast<int>(idx_.size(1)),
                 gc.at(memory_t::device), static_cast<int>(gc.size(0)), static_cast<int>(gc.size(1)),
-                rlm_g_.at(memory_t::device), rlm_dg_.at(memory_t::device), lmmax,
+                rlm_g_.at(memory_t::device), rlm_dg_.at(memory_t::device), static_cast<int>(rlm_g_.size(0)),
                 ri_values_.at(memory_t::device), ri_dg_values_.at(memory_t::device), static_cast<int>(ri_values_.size(0)),
                 static_cast<int>(ri_values_.size(1)), q_pw_.at(memory_t::device), static_cast<int>(q_pw_.size(0)),
                 fourpi, nu__, lmax_q);

diff --git a/src/gpu/augmentation_operator.cu b/src/gpu/augmentation_operator.cu
@@ -105,7 +105,7 @@ __global__ void aug_op_pw_coeffs_deriv_gpu_kernel(int ngvec__, int const* gvec_s
             z.x += d * phase.x;
             z.y -= d * phase.y;
             /* i^l */
-            phase = accCmul(phase, make_accDoubleComplex(0, -1));
+            phase = accCmul(phase, make_accDoubleComplex(0, 1));
         }
         q_pw__[array2D_offset(idx12, 2 * igloc,     ld5__)] = z.x * fourpi__;
         q_pw__[array2D_offset(idx12, 2 * igloc + 1, ld5__)] = z.y * fourpi__;

diff --git a/src/unit_cell/atom_type.hpp b/src/unit_cell/atom_type.hpp
@@ -1485,7 +1485,9 @@ inline void Atom_type::print_info() const
     std::printf("number of aw basis functions     : %i\n", indexb().size_aw());
     std::printf("number of lo basis functions     : %i\n", indexb().size_lo());
     if (!parameters_.full_potential()) {
+        std::printf("lmax of beta-projectors          : %i\n", this->lmax_beta());
         std::printf("number of ps wavefunctions       : %i\n", this->indexr_wfs().size());
+        std::printf("charge augmentation              : %s\n", utils::boolstr(this->augment()).c_str());
     }
     std::printf("Hubbard correction               : %s\n", utils::boolstr(this->hubbard_correction()).c_str());
     if (parameters_.hubbard_correction() && this->hubbard_correction_) {