diff --git a/src/SDDK/gvec.hpp b/src/SDDK/gvec.hpp index 87717778f..478a67f14 100644 --- a/src/SDDK/gvec.hpp +++ b/src/SDDK/gvec.hpp @@ -128,7 +128,7 @@ class Gvec matrix3d lattice_vectors_; /// Total communicator which is used to distribute G or G+k vectors. - Communicator const& comm_; + Communicator comm_; /// Indicates that G-vectors are reduced by inversion symmetry. bool reduce_gvec_{false}; diff --git a/src/SDDK/wf_ortho.cpp b/src/SDDK/wf_ortho.cpp index 7c330b165..ecdce7e9e 100644 --- a/src/SDDK/wf_ortho.cpp +++ b/src/SDDK/wf_ortho.cpp @@ -309,6 +309,10 @@ orthogonalize(::spla::Context& spla_ctx__, memory_t mem__, linalg_t la__, spin_r RTE_OUT(std::cout) << "orthogonalization error : " << err << std::endl; } } + + // TODO: remove this? + (void) gflops; + return 0; } diff --git a/src/linalg/blacs_grid.hpp b/src/linalg/blacs_grid.hpp index b0bf61096..b1b709d60 100644 --- a/src/linalg/blacs_grid.hpp +++ b/src/linalg/blacs_grid.hpp @@ -39,7 +39,10 @@ class BLACS_grid std::unique_ptr mpi_grid_; + +#ifdef SIRIUS_SCALAPACK int blacs_handler_{-1}; +#endif int blacs_context_{-1}; diff --git a/src/mixer/mixer.hpp b/src/mixer/mixer.hpp index 439bb0eb8..b03cec8b1 100644 --- a/src/mixer/mixer.hpp +++ b/src/mixer/mixer.hpp @@ -31,7 +31,7 @@ #include #include #include -#include +#include #include #include diff --git a/src/mixer/mixer_functions.cpp b/src/mixer/mixer_functions.cpp index 02641265e..fb4b4c73f 100644 --- a/src/mixer/mixer_functions.cpp +++ b/src/mixer/mixer_functions.cpp @@ -360,18 +360,11 @@ FunctionProperties paw_density_function_property() { for (int i = 0; i < x.ctx().unit_cell().spl_num_paw_atoms().local_size(); i++) { for (int j = 0; j < x.ctx().num_mag_dims() + 1; j++) { - { - auto tmp1 = x.ae_density(j, i) * c + y.ae_density(j, i) * s; - auto tmp2 = x.ae_density(j, i) * -s + y.ae_density(j, i) * c; - x.ae_density(j, i) = std::move(tmp1); - y.ae_density(j, i) = std::move(tmp2); - } - { - auto tmp1 = x.ps_density(j, i) * c + y.ps_density(j, i) * s; - auto tmp2 = x.ps_density(j, i) * -s + y.ps_density(j, i) * c; - x.ps_density(j, i) = std::move(tmp1); - y.ps_density(j, i) = std::move(tmp2); - } + x.ae_density(j, i) = x.ae_density(j, i) * c + y.ae_density(j, i) * s; + y.ae_density(j, i) = x.ae_density(j, i) * -s + y.ae_density(j, i) * c; + + x.ps_density(j, i) = x.ps_density(j, i) * c + y.ps_density(j, i) * s; + y.ps_density(j, i) = x.ps_density(j, i) * -s + y.ps_density(j, i) * c; } } }; diff --git a/src/specfunc/sbessel.cpp b/src/specfunc/sbessel.cpp index 94006c45b..0836efb85 100644 --- a/src/specfunc/sbessel.cpp +++ b/src/specfunc/sbessel.cpp @@ -45,8 +45,7 @@ static void custom_bessel(int lmax, double x, double* result) { Spherical_Bessel_functions::Spherical_Bessel_functions(int lmax__, Radial_grid const& rgrid__, double q__) - : lmax_(lmax__) - , q_(q__) + : q_(q__) , rgrid_(&rgrid__) { assert(q_ >= 0); @@ -99,14 +98,12 @@ Spherical_Bessel_functions::sbessel_deriv_q(int lmax__, double q__, double x__, Spline const& Spherical_Bessel_functions::operator[](int l__) const { - assert(l__ <= lmax_); return sbessel_[l__]; } Spline Spherical_Bessel_functions::deriv_q(int l__) { - assert(l__ <= lmax_); assert(q_ >= 0); Spline s(*rgrid_); if (q_ != 0) { diff --git a/src/specfunc/sbessel.hpp b/src/specfunc/sbessel.hpp index b51215fbf..4ffc7b0b2 100644 --- a/src/specfunc/sbessel.hpp +++ b/src/specfunc/sbessel.hpp @@ -35,8 +35,6 @@ namespace sirius { class Spherical_Bessel_functions { private: - int lmax_{-1}; - double q_{0}; Radial_grid const* rgrid_{nullptr};