Merge pull request #486 from toxa81/develop

bugfix in computing derivative of augmentation operator on GPU
electronic-structure · Mar 25, 2020 · 2b2720b · 2b2720b
2 parents 6df5b0b + d0efeb2
commit 2b2720b
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Showing 4 changed files with 12 additions and 31 deletions.
diff --git a/README.md b/README.md
@@ -88,8 +88,6 @@ RUN wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/nul
 RUN apt-add-repository 'deb https://apt.kitware.com/ubuntu/ bionic main'
 RUN apt-get update
 RUN apt-get install -y cmake
-RUN apt-get install -y kitware-archive-keyring
-RUN apt-key --keyring /etc/apt/trusted.gpg del C1F34CDD40CD72DA
 
 WORKDIR /root
 ENTRYPOINT ["bash", "-l"]
@@ -335,29 +333,11 @@ Have you got any questions, feel free to contact us:
 
 ## Acknowledgements
 The development of SIRIUS library would not be possible without support of the following organizations:
-
-|List of supporting organizations                  |
-|:------------------------------------------------:|
-|                                                  |
-| Swiss Federal Institute of Technology in Zürich  |                                                  |
-| ![ethz](doc/images/logo_ethz.png)                |
-| https://www.ethz.ch/                             |
-|                                                  |
-| Swiss National Supercomputing Centre             |
-| ![cscs](doc/images/logo_cscs.png)                |
-|  https://www.cscs.ch/                            |
-|                                                  |
-|  Platform for Advanced Scientific Computing      |
-|  ![pasc](doc/images/logo_pasc.png)               |
-|  https://www.pasc-ch.org/                        |
-|                                                  |
-|  MAX (MAterials design at the eXascale) <br> European Centre of Excellence |
-| ![pasc](doc/images/logo_max.png)                                           |
-|  http://www.max-centre.eu/                                                 |
-|                                                  |
-|  Partnership for Advanced Computing in Europe    |
-| ![pasc](doc/images/logo_prace.png)               |
-|  https://prace-ri.eu/                            |
-
-
+| Logo | Name | URL |
+|:----:|:----:|:---:|
+|![ethz](doc/images/logo_ethz.png) | Swiss Federal Institute of Technology in Zürich | https://www.ethz.ch/      |
+|![cscs](doc/images/logo_cscs.png) | Swiss National Supercomputing Centre            | https://www.cscs.ch/      |
+|![pasc](doc/images/logo_pasc.png) | Platform for Advanced Scientific Computing      | https://www.pasc-ch.org/  |
+|![pasc](doc/images/logo_max.png)  | MAX (MAterials design at the eXascale) <br> European Centre of Excellence | http://www.max-centre.eu/   |
+|![pasc](doc/images/logo_prace.png) | Partnership for Advanced Computing in Europe | https://prace-ri.eu/  |
 
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_) {