diff --git a/README.md b/README.md index 8a7f548f9..7d17f2b1e 100644 --- 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)
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)
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 index 9b6355461..ec452b5a8 100644 --- 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(idx_.size(1)), gc.at(memory_t::device), static_cast(gc.size(0)), static_cast(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(rlm_g_.size(0)), ri_values_.at(memory_t::device), ri_dg_values_.at(memory_t::device), static_cast(ri_values_.size(0)), static_cast(ri_values_.size(1)), q_pw_.at(memory_t::device), static_cast(q_pw_.size(0)), fourpi, nu__, lmax_q); diff --git a/src/gpu/augmentation_operator.cu b/src/gpu/augmentation_operator.cu index 57b0d8bc4..a6722a41d 100644 --- 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 index beff2e930..4da555a19 100644 --- 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_) {