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Relativistic projectors See merge request npneq/inq!1172
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| /* -*- indent-tabs-mode: t -*- */ | ||
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| #ifndef INQ__HAMILTONIAN__RELATIVISTIC_PROJECTOR | ||
| #define INQ__HAMILTONIAN__RELATIVISTIC_PROJECTOR | ||
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| // Copyright (C) 2019-2023 Lawrence Livermore National Security, LLC., Xavier Andrade, Alfredo A. Correa | ||
| // | ||
| // This Source Code Form is subject to the terms of the Mozilla Public | ||
| // License, v. 2.0. If a copy of the MPL was not distributed with this | ||
| // file, You can obtain one at https://mozilla.org/MPL/2.0/. | ||
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| #include <pseudopod/math/sharmonic.hpp> | ||
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| #include <gpu/array.hpp> | ||
| #include <math/vector3.hpp> | ||
| #include <basis/double_grid.hpp> | ||
| #include <basis/real_space.hpp> | ||
| #include <basis/spherical_grid.hpp> | ||
| #include <hamiltonian/atomic_potential.hpp> | ||
| #include <utils/profiling.hpp> | ||
| #include <utils/raw_pointer_cast.hpp> | ||
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| namespace inq { | ||
| namespace hamiltonian { | ||
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| class relativistic_projector { | ||
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| basis::spherical_grid sphere_; | ||
| int nproj_; | ||
| gpu::array<double, 3> beta_; | ||
| gpu::array<double, 1> kb_coeff_; | ||
| int iatom_; | ||
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| public: // for CUDA | ||
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| void build(basis::real_space const & basis, basis::double_grid const & double_grid, atomic_potential::pseudopotential_type const & ps) { | ||
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| CALI_CXX_MARK_SCOPE("relativistic_projector::build"); | ||
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| assert(ps.has_total_angular_momentum()); | ||
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| nproj_ = 0.0; | ||
| for(int iproj = 0; iproj < ps.num_projectors_l(); iproj++){ | ||
| nproj_ += ps.projector_2j(iproj) + 1; | ||
| } | ||
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| beta_.reextent({nproj_, sphere_.size(), 2}); | ||
| kb_coeff_.reextent(nproj_); | ||
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| int iproj_lm = 0; | ||
| for(int iproj = 0; iproj < ps.num_projectors_l(); iproj++){ | ||
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| auto ll = ps.projector_l(iproj); | ||
| int const jj = ps.projector_2j(iproj); | ||
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| assert(jj%2 == 1); | ||
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| // std::cout << "LL = " << ll << " JJ = " << jj/2.0 << std::endl; | ||
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| auto sgn = 1.0; | ||
| if(jj == 2*ll - 1.0) sgn = -1.0; | ||
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| for(auto mj = -jj; mj <= jj; mj += 2){ | ||
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| auto den = sqrt(jj - sgn + 1); | ||
| auto cc0 = sgn*sqrt(jj/2.0 - 0.5*sgn + sgn*mj/2.0 + 0.5)/den; | ||
| auto cc1 = sqrt(jj/2.0 - 0.5*sgn - sgn*mj/2.0 + 0.5)/den; | ||
| auto ml0 = (mj - 1)/2; | ||
| auto ml1 = (mj + 1)/2; | ||
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| // std::cout << cc0 << '\t' << cc1 << '\t' << ml0 << '\t' << ml1 << std::endl; | ||
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| gpu::run(sphere_.size(), | ||
| [bet = begin(beta_), | ||
| spline = ps.projector(iproj).function(), | ||
| sph = sphere_.ref(), cc0, cc1, ml0, ml1, ll, iproj_lm, | ||
| metric = basis.cell().metric()] GPU_LAMBDA (auto ipoint) { | ||
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| if(abs(ml0) <= ll) { | ||
| bet[iproj_lm][ipoint][0] = cc0*spline(sph.distance(ipoint))*pseudo::math::sharmonic(ll, ml0, metric.to_cartesian(sph.point_pos(ipoint))); | ||
| } else { | ||
| bet[iproj_lm][ipoint][0] = 0.0; | ||
| } | ||
| if(abs(ml1) <= ll) { | ||
| bet[iproj_lm][ipoint][1] = cc1*spline(sph.distance(ipoint))*pseudo::math::sharmonic(ll, ml1, metric.to_cartesian(sph.point_pos(ipoint))); | ||
| } else { | ||
| bet[iproj_lm][ipoint][1] = 0.0; | ||
| } | ||
| }); | ||
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| kb_coeff_[iproj_lm] = ps.kb_coeff(iproj); | ||
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| iproj_lm++; | ||
| } | ||
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| } | ||
| } | ||
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| public: | ||
| relativistic_projector(const basis::real_space & basis, basis::double_grid const & double_grid, atomic_potential::pseudopotential_type const & ps, vector3<double> atom_position, int iatom): | ||
| sphere_(basis, atom_position, ps.projector_radius()), | ||
| iatom_(iatom){ | ||
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| build(basis, double_grid, ps); | ||
| } | ||
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| relativistic_projector(relativistic_projector const &) = delete; | ||
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| auto empty() const { | ||
| return nproj_ == 0; | ||
| } | ||
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| auto locally_empty() const { | ||
| return nproj_ == 0 or sphere_.size() == 0; | ||
| } | ||
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| int num_projectors() const { | ||
| return nproj_; | ||
| } | ||
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| auto kb_coeff(int iproj){ | ||
| return kb_coeff_[iproj]; | ||
| } | ||
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| auto iatom() const { | ||
| return iatom_; | ||
| } | ||
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| auto & sphere() const { | ||
| return sphere_; | ||
| } | ||
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| auto & beta() const { | ||
| return beta_; | ||
| } | ||
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| template <typename KpointType> | ||
| gpu::array<complex, 3> project(states::orbital_set<basis::real_space, complex> const & phi, KpointType const & kpoint) const { | ||
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| gpu::array<complex, 3> sphere_phi({sphere_.size(), phi.local_spinor_set_size(), 2}); | ||
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| gpu::run(phi.local_spinor_set_size(), sphere_.size(), | ||
| [gr = begin(phi.spinor_hypercubic()), sph = sphere_.ref(), sgr = begin(sphere_phi)] GPU_LAMBDA (auto ist, auto ipoint){ | ||
| auto point = sph.grid_point(ipoint); | ||
| sgr[ipoint][ist][0] = gr[point[0]][point[1]][point[2]][0][ist]; | ||
| sgr[ipoint][ist][1] = gr[point[0]][point[1]][point[2]][1][ist]; | ||
| }); | ||
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| gpu::array<complex, 3> projections({nproj_, phi.local_spinor_set_size(), 2}); | ||
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| gpu::run(phi.local_spinor_set_size(), nproj_, | ||
| [proj = begin(projections), sgr = begin(sphere_phi), bet = begin(beta_), np = sphere_.size(), vol = phi.basis().volume_element()] GPU_LAMBDA (auto ist, auto iproj) { | ||
| proj[iproj][ist][0] = 0.0; | ||
| proj[iproj][ist][1] = 0.0; | ||
| for(int ip = 0; ip < np; ip++) { | ||
| proj[iproj][ist][0] += bet[iproj][ip][0]*sgr[ip][ist][0]; | ||
| proj[iproj][ist][1] += bet[iproj][ip][1]*sgr[ip][ist][1]; | ||
| } | ||
| proj[iproj][ist][0] *= vol; | ||
| proj[iproj][ist][1] *= vol; | ||
| }); | ||
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| //missing parallel reduction of projections | ||
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| return projections; | ||
| } | ||
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| template <typename KpointType> | ||
| void apply(states::orbital_set<basis::real_space, complex> const & phi, states::orbital_set<basis::real_space, complex> & vnlphi, KpointType const & kpoint) const { | ||
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| auto projections = project(phi, kpoint); | ||
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| gpu::run(phi.local_spinor_set_size(), nproj_, | ||
| [proj = begin(projections), coe = begin(kb_coeff_)] GPU_LAMBDA (auto ist, auto iproj) { | ||
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| // std::cout << "PROJ " << iproj << '\t' << proj[iproj][ist][0] << '\t' << proj[iproj][ist][1] << '\t' << coe[iproj] << std::endl; | ||
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| proj[iproj][ist][0] *= coe[iproj]; | ||
| proj[iproj][ist][1] *= coe[iproj]; | ||
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| }); | ||
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| gpu::run(phi.local_spinor_set_size(), sphere_.size(), | ||
| [gr = begin(vnlphi.spinor_hypercubic()), sph = sphere_.ref(), nproj = nproj_, bet = begin(beta_), proj = begin(projections)] GPU_LAMBDA (auto ist, auto ip){ | ||
| auto point = sph.grid_point(ip); | ||
| for(int iproj = 0; iproj < nproj; iproj++) { | ||
| gr[point[0]][point[1]][point[2]][0][ist] += conj(bet[iproj][ip][0])*(proj[iproj][ist][0] + proj[iproj][ist][1]); | ||
| gr[point[0]][point[1]][point[2]][1][ist] += conj(bet[iproj][ip][1])*(proj[iproj][ist][0] + proj[iproj][ist][1]); | ||
| } | ||
| }); | ||
| } | ||
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| template <typename Occupations, typename KpointType> | ||
| double energy(states::orbital_set<basis::real_space, complex> const & phi, Occupations const & occupations, KpointType const & kpoint) const { | ||
| auto projections = project(phi, kpoint); | ||
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| return gpu::run(gpu::reduce(phi.local_spinor_set_size()), gpu::reduce(nproj_), 0.0, | ||
| [proj = begin(projections), coe = begin(kb_coeff_), occ = begin(occupations)] GPU_LAMBDA (auto ist, auto iproj) { | ||
| auto pp = proj[iproj][ist][0] + proj[iproj][ist][1]; | ||
| return real(conj(pp)*pp)*coe[iproj]*occ[ist]; | ||
| }); | ||
| } | ||
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| friend class projector_all; | ||
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| }; | ||
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| } | ||
| } | ||
| #endif | ||
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| #ifdef INQ_HAMILTONIAN_RELATIVISTIC_PROJECTOR_UNIT_TEST | ||
| #undef INQ_HAMILTONIAN_RELATIVISTIC_PROJECTOR_UNIT_TEST | ||
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| #include <config/path.hpp> | ||
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| #include <catch2/catch_all.hpp> | ||
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| TEST_CASE(INQ_TEST_FILE, INQ_TEST_TAG) { | ||
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| using namespace inq; | ||
| using namespace inq::magnitude; | ||
| using namespace Catch::literals; | ||
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| pseudo::math::erf_range_separation const sep(0.625); | ||
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| parallel::communicator comm{boost::mpi3::environment::get_world_instance()}; | ||
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| basis::real_space rs(systems::cell::cubic(10.0_b), /*spacing = */ 0.49672941, comm); | ||
| basis::double_grid dg(false); | ||
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| SECTION("He") { | ||
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| hamiltonian::atomic_potential::pseudopotential_type ps(config::path::unit_tests_data() + "He_fr.upf.gz", sep, rs.gcutoff()); | ||
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| hamiltonian::relativistic_projector proj(rs, dg, ps, vector3<double>(0.0, 0.0, 0.0), 77); | ||
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| CHECK(proj.num_projectors() == 10); | ||
| /* | ||
| if(not proj.empty()){ | ||
| CHECK(proj.kb_coeff(0) == 7.494508815_a); | ||
| CHECK(proj.kb_coeff(1) == 0.6363049519_a); | ||
| CHECK(proj.kb_coeff(2) == -4.2939052122_a); | ||
| CHECK(proj.kb_coeff(3) == -4.2939052122_a); | ||
| CHECK(proj.kb_coeff(4) == -4.2939052122_a); | ||
| CHECK(proj.kb_coeff(5) == -1.0069878791_a); | ||
| CHECK(proj.kb_coeff(6) == -1.0069878791_a); | ||
| CHECK(proj.kb_coeff(7) == -1.0069878791_a); | ||
| } | ||
| CHECK(proj.iatom() == 77); | ||
| */ | ||
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| } | ||
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| SECTION("Xe") { | ||
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| hamiltonian::atomic_potential::pseudopotential_type ps(config::path::unit_tests_data() + "Xe_fr.UPF.gz", sep, rs.gcutoff()); | ||
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| hamiltonian::relativistic_projector proj(rs, dg, ps, vector3<double>(0.0, 0.0, 0.0), 77); | ||
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| CHECK(proj.num_projectors() == 16); | ||
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| } | ||
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| } | ||
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| #endif | ||
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