From 1f5fc2014dd9643412a05f75ca7d607df81b4ac1 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Fri, 2 Jun 2017 18:59:20 +0200 Subject: [PATCH 01/74] work on collinear forces and stress --- src/Geometry/non_local_functor.h | 59 +++++++++++++++++++++++++------- src/Potential/paw_potential.hpp | 4 +-- 2 files changed, 49 insertions(+), 14 deletions(-) diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 14d5ed024..5cbad61cb 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -25,6 +25,13 @@ class Non_local_functor Simulation_context& ctx_; Beta_projectors_base& bp_base_; + enum spin_state_t + { + non_mag=0, + spin_up, + spin_down + }; + public: Non_local_functor(Simulation_context& ctx__, @@ -47,6 +54,8 @@ class Non_local_functor double main_two_factor = -2.0; + spin_state_t spin_state = spin_state_t::non_mag; + // #ifdef __GPU // for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { // if (ctx_.processing_unit() == GPU) { @@ -64,6 +73,16 @@ class Non_local_functor bp.generate(icnk); for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + + if (ctx_.num_spins() == 2){ + if (ispn == 0) { + spin_state = spin_state_t::spin_up; + } + if (ispn == 1) { + spin_state = spin_state_t::spin_down; + } + } + /* total number of occupied bands for this spin */ int nbnd = kpoint__.num_occupied_bands(ispn); @@ -90,26 +109,42 @@ class Non_local_functor int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); int iat = unit_cell.atom(ia).type_id(); - /* iterate ove mpi-distributed bands */ + // TODO store this to array before (for speed optimization) + auto D_aug_mtrx = [&](int i, int j, int ibnd) + { + double dij = 0.0; + + switch (spin_state) { + case non_mag : + dij = unit_cell.atom(ia).d_mtrx(i, j, 0); break; + + case spin_up : + dij = 0.5 * (unit_cell.atom(ia).d_mtrx(i, j, 0) + unit_cell.atom(ia).d_mtrx(i, j, 1)); break; + + case spin_down: + dij = 0.5 * (unit_cell.atom(ia).d_mtrx(i, j, 0) - unit_cell.atom(ia).d_mtrx(i, j, 1)); break; + + default : + TERMINATE("ERROR in Non_local_functor"); + } + + if (unit_cell.atom(ia).type().pp_desc().augment) { + dij -= kpoint__.band_energy(ibnd) * ctx_.augmentation_op(iat).q_mtrx(i, j); + } + + return dij; + }; + + /* iterate over mpi-distributed bands */ for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { int ibnd = spl_nbnd[ibnd_loc]; - auto D_aug_mtrx = [&](int i, int j) - { - if (unit_cell.atom(ia).type().pp_desc().augment) { - return unit_cell.atom(ia).d_mtrx(i, j, ispn) - kpoint__.band_energy(ibnd) * - ctx_.augmentation_op(iat).q_mtrx(i, j); - } else { - return unit_cell.atom(ia).d_mtrx(i, j, ispn); - } - }; - for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { /* calculate scalar part of the forces */ double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + ispn * ctx_.num_fv_states()) * kpoint__.weight() * - D_aug_mtrx(ibf, jbf) * std::conj(bp_phi_chunk(offs + jbf, ibnd)); + D_aug_mtrx(ibf, jbf, ibnd) * std::conj(bp_phi_chunk(offs + jbf, ibnd)); /* multiply scalar part by gradient components */ collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); diff --git a/src/Potential/paw_potential.hpp b/src/Potential/paw_potential.hpp index e2e363458..928b1a821 100644 --- a/src/Potential/paw_potential.hpp +++ b/src/Potential/paw_potential.hpp @@ -213,8 +213,8 @@ inline double Potential::xc_mt_PAW_collinear(const Radial_grid& rgrid, exc_tp_sf); // transform back in lm - out_atom_effective_pot_sf += transform(sht_.get(), 0.5 * (vxc_u_tp_sf + vxc_u_tp_sf) ); - out_atom_effective_field_sf += transform(sht_.get(), 0.5 * (vxc_u_tp_sf - vxc_u_tp_sf)); + out_atom_effective_pot_sf += transform(sht_.get(), 0.5 * (vxc_u_tp_sf + vxc_d_tp_sf) ); + out_atom_effective_field_sf += transform(sht_.get(), 0.5 * (vxc_u_tp_sf - vxc_d_tp_sf)); //------------------------ //--- calculate energy --- From 658310d4fdb94c074dfe49f6db96b43a8fd68def Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Fri, 9 Jun 2017 12:27:03 +0200 Subject: [PATCH 02/74] try collinear magnetism --- examples/pp-pw/STRESS/Cu_paw/sirius.json | 6 +- src/Geometry/forces.h | 133 +++++++++++++++-------- src/Geometry/non_local_functor.h | 40 ++----- src/Geometry/stress.h | 32 ++++-- 4 files changed, 126 insertions(+), 85 deletions(-) diff --git a/examples/pp-pw/STRESS/Cu_paw/sirius.json b/examples/pp-pw/STRESS/Cu_paw/sirius.json index e4568e0e8..e1de59ad2 100644 --- a/examples/pp-pw/STRESS/Cu_paw/sirius.json +++ b/examples/pp-pw/STRESS/Cu_paw/sirius.json @@ -5,7 +5,9 @@ "!std_evp_solver_type" : "lapack", "!gen_evp_solver_type" : "lapack", "verbosity": 1, - "reduce_gvec": true + "reduce_gvec": true, + "print_stress" : true, + "print_forces" : true }, "parameters" : { @@ -16,7 +18,7 @@ "smearing_width" : 0.02, - "use_symmetry" : 1, + "use_symmetry" : true, "num_mag_dims" : 0, diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index c206f23ac..8ea563084 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -42,14 +42,14 @@ class Forces_PS mdarray us_nl_forces_; template - void add_k_point_contribution(K_point& kpoint, mdarray& forces) - { - Beta_projectors_gradient bp_grad(ctx_, kpoint.gkvec(), kpoint.beta_projectors()); + void add_k_point_contribution(K_point& kpoint, mdarray& forces) + { + Beta_projectors_gradient bp_grad(ctx_, kpoint.gkvec(), kpoint.beta_projectors()); - Non_local_functor nlf(ctx_, bp_grad); + Non_local_functor nlf(ctx_, bp_grad); - nlf.add_k_point_contribution(kpoint, forces); - } + nlf.add_k_point_contribution(kpoint, forces); + } inline void allocate() @@ -63,16 +63,17 @@ class Forces_PS us_nl_forces_ = mdarray(3, ctx_.unit_cell().num_atoms()); } - inline void symmetrize_forces(mdarray& unsym_forces, mdarray& sym_forces) + inline void symmetrize_forces(mdarray& forces) { + mdarray sym_forces(3, ctx_.unit_cell().num_atoms()); + sym_forces.zero(); + matrix3d const& lattice_vectors = ctx_.unit_cell().symmetry().lattice_vectors(); matrix3d const& inverse_lattice_vectors = ctx_.unit_cell().symmetry().inverse_lattice_vectors(); - sym_forces.zero(); - #pragma omp parallel for for (int ia = 0; ia < ctx_.unit_cell().num_atoms(); ia++) { - vector3d cart_force(&unsym_forces(0, ia)); + vector3d cart_force(&forces(0, ia)); vector3d lat_force = inverse_lattice_vectors * (cart_force / (double)ctx_.unit_cell().symmetry().num_mag_sym()); @@ -92,6 +93,8 @@ class Forces_PS sym_forces(2, ja) += rot_force[2]; } } + + forces = std::move(sym_forces); } public: @@ -164,6 +167,7 @@ class Forces_PS const mdarray& density_matrix = density_.density_matrix(); const Periodic_function* veff_full = potential_.effective_potential(); + const Periodic_function* field_eff = potential_.effective_magnetic_field(0); Unit_cell& unit_cell = ctx_.unit_cell(); @@ -185,36 +189,79 @@ class Forces_PS continue; } - for (int igloc = 0; igloc < gvec_count; igloc++) { - int ig = gvec_offset + igloc; + for (int ispin = 0; ispin < ctx_.num_spins(); ispin++ ){ + double spin_factor = (ispin == 0 ? 1.0 : -1.0); - /* cartesian form for getting cartesian force components */ - vector3d gvec_cart = gvecs.gvec_cart(ig); + auto potential_spin = [&](int igloc) + { + switch (ctx_.num_spins()) + { + case 1: + return veff_full->f_pw_local(igloc); + break; - /* scalar part of a force without multipying by G-vector and Qij + case 2: + return veff_full->f_pw_local(igloc) + spin_factor * field_eff->f_pw_local(igloc); + break; + + default: + TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); + break; + } + return double_complex(0.0, 0.0); + }; + +// auto density_matrix_spin = [&](int ib1, int ib2) -> double +// { +// switch (ctx_.num_spins()) +// { +// case 1: +// return density_matrix(ib1, ib2, 0, ia).real(); +// break; +// +// case 2: +// return 0.5 * (density_matrix(ib1, ib2, 0, ia).real() + spin_factor * density_matrix(ib1, ib2, 1, ia).real()); +// break; +// +// default: +// TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); +// break; +// } +// return 0.0; +// }; + + for (int igloc = 0; igloc < gvec_count; igloc++) { + int ig = gvec_offset + igloc; + + /* cartesian form for getting cartesian force components */ + vector3d gvec_cart = gvecs.gvec_cart(ig); + + /* scalar part of a force without multipying by G-vector and Qij omega * V_conj(G) * exp(-i G Rn) */ - double_complex g_atom_part = reduce_g_fact * ctx_.unit_cell().omega() * - std::conj(veff_full->f_pw_local(igloc)) * - std::conj(ctx_.gvec_phase_factor(ig, ia)); - const Augmentation_operator& aug_op = ctx_.augmentation_op(iat); - /* iterate over trangle matrix Qij */ - for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { - for (int ib1 = 0; ib1 <= ib2; ib1++) { - int iqij = (ib2 * (ib2 + 1)) / 2 + ib1; + double_complex g_atom_part = reduce_g_fact * ctx_.unit_cell().omega() * + std::conj(potential_spin(igloc) * ctx_.gvec_phase_factor(ig, ia)); + + const Augmentation_operator& aug_op = ctx_.augmentation_op(iat); - double diag_fact = ib1 == ib2 ? 1.0 : 2.0; + /* iterate over trangle matrix Qij */ + for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { + for (int ib1 = 0; ib1 <= ib2; ib1++) { + int iqij = (ib2 * (ib2 + 1)) / 2 + ib1; - /* [omega * V_conj(G) * exp(-i G Rn) ] * rho_ij * Qij(G) */ - double_complex z = - diag_fact * g_atom_part * density_matrix(ib1, ib2, 0, ia).real() * - double_complex(aug_op.q_pw(iqij, 2 * igloc), aug_op.q_pw(iqij, 2 * igloc + 1)); + double diag_fact = (ib1 == ib2 ? 1.0 : 2.0); - /* get force components multiplying by cartesian G-vector */ - forces(0, ia) -= (gvec_cart[0] * z).imag(); - forces(1, ia) -= (gvec_cart[1] * z).imag(); - forces(2, ia) -= (gvec_cart[2] * z).imag(); + /* [omega * V_conj(G) * exp(-i G Rn) ] * rho_ij * Qij(G) */ + double_complex z = + diag_fact * g_atom_part * density_matrix(ib1, ib2, ispin, ia).real() * + double_complex(aug_op.q_pw(iqij, 2 * igloc), aug_op.q_pw(iqij, 2 * igloc + 1)); + + /* get force components multiplying by cartesian G-vector */ + forces(0, ia) -= (gvec_cart[0] * z).imag(); + forces(1, ia) -= (gvec_cart[1] * z).imag(); + forces(2, ia) -= (gvec_cart[2] * z).imag(); + } } } } @@ -227,9 +274,6 @@ class Forces_PS { PROFILE("sirius::Forces_PS::calc_nonlocal_forces"); - mdarray unsym_forces(forces.size(0), forces.size(1)); - - unsym_forces.zero(); forces.zero(); auto& spl_num_kp = kset_.spl_num_kpoints(); @@ -238,15 +282,15 @@ class Forces_PS K_point* kp = kset_.k_point(spl_num_kp[ikploc]); if (ctx_.gamma_point()) { - add_k_point_contribution(*kp, unsym_forces); + add_k_point_contribution(*kp, forces); } else { - add_k_point_contribution(*kp, unsym_forces); + add_k_point_contribution(*kp, forces); } } - ctx_.comm().allreduce(&unsym_forces(0, 0), static_cast(unsym_forces.size())); + ctx_.comm().allreduce(&forces(0, 0), static_cast(forces.size())); - symmetrize_forces(unsym_forces, forces); + symmetrize_forces(forces); } inline void calc_nlcc_forces(mdarray& forces) @@ -441,16 +485,12 @@ class Forces_PS inline void sum_forces() { - mdarray total_forces_unsym(3, ctx_.unit_cell().num_atoms()); - - #pragma omp parallel for + //#pragma omp parallel for for (size_t i = 0; i < local_forces_.size(); i++) { us_nl_forces_[i] = ultrasoft_forces_[i] + nonlocal_forces_[i]; - total_forces_unsym[i] = + total_forces_[i] = local_forces_[i] + ultrasoft_forces_[i] + nonlocal_forces_[i] + nlcc_forces_[i] + ewald_forces_[i]; } - - symmetrize_forces(total_forces_unsym, total_forces_); } inline void print_info() @@ -474,6 +514,9 @@ class Forces_PS std::cout << "===== Forces: non-local contribution from Beta-projectors =====" << std::endl; print_forces(nonlocal_forces()); + std::cout << "===== Forces: non-local + ultrasoft =====" << std::endl; + print_forces(us_nl_forces()); + std::cout << "===== Forces: local contribution from local potential=====" << std::endl; print_forces(local_forces()); diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 5cbad61cb..92418214a 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -25,13 +25,6 @@ class Non_local_functor Simulation_context& ctx_; Beta_projectors_base& bp_base_; - enum spin_state_t - { - non_mag=0, - spin_up, - spin_down - }; - public: Non_local_functor(Simulation_context& ctx__, @@ -54,8 +47,6 @@ class Non_local_functor double main_two_factor = -2.0; - spin_state_t spin_state = spin_state_t::non_mag; - // #ifdef __GPU // for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { // if (ctx_.processing_unit() == GPU) { @@ -73,15 +64,7 @@ class Non_local_functor bp.generate(icnk); for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - - if (ctx_.num_spins() == 2){ - if (ispn == 0) { - spin_state = spin_state_t::spin_up; - } - if (ispn == 1) { - spin_state = spin_state_t::spin_down; - } - } + double spin_factor = (ispn == 0 ? 1.0 : -1.0); /* total number of occupied bands for this spin */ int nbnd = kpoint__.num_occupied_bands(ispn); @@ -114,18 +97,19 @@ class Non_local_functor { double dij = 0.0; - switch (spin_state) { - case non_mag : - dij = unit_cell.atom(ia).d_mtrx(i, j, 0); break; - - case spin_up : - dij = 0.5 * (unit_cell.atom(ia).d_mtrx(i, j, 0) + unit_cell.atom(ia).d_mtrx(i, j, 1)); break; + switch (ctx_.num_spins()) + { + case 1: + dij = unit_cell.atom(ia).d_mtrx(i, j, 0); + break; - case spin_down: - dij = 0.5 * (unit_cell.atom(ia).d_mtrx(i, j, 0) - unit_cell.atom(ia).d_mtrx(i, j, 1)); break; + case 2: + dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); + break; - default : - TERMINATE("ERROR in Non_local_functor"); + default: + TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); + break; } if (unit_cell.atom(ia).type().pp_desc().augment) { diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index b933bbbaf..13bd76bc8 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -130,12 +130,15 @@ class Stress { int ig = kp->idxgk(igloc); auto Gk = kp->gkvec().gkvec_cart(ig); + double d{0}; - for (int i = 0; i < ctx_.num_bands(); i++) { - double f = kp->band_occupancy(i); - if (f > 1e-12) { - auto z = kp->spinor_wave_functions(0).pw_coeffs().prime(igloc, i); - d += f * (std::pow(z.real(), 2) + std::pow(z.imag(), 2)); + for (int ispin = 0; ispin < ctx_.num_spins(); ispin++ ) { + for (int i = 0; i < ctx_.num_fv_states(); i++) { + double f = kp->band_occupancy( i + ispin * ctx_.num_fv_states()); + if (f > 1e-12) { + auto z = kp->spinor_wave_functions(ispin).pw_coeffs().prime(igloc, i); + d += f * (std::pow(z.real(), 2) + std::pow(z.imag(), 2)); + } } } d *= kp->weight(); @@ -382,14 +385,14 @@ class Stress { * \f[ * \int \Big(V_{\alpha}(r) r + Z_{\alpha}^p {\rm erf}(r) \Big) \Big( \frac{\sin (G r)}{G^3} - \frac{r \cos (G r)}{G^2}\Big) dr - * Z_{\alpha}^p \Big( \frac{e^{-\frac{G^2}{4}}}{2 G^2} + \frac{2 e^{-\frac{G^2}{4}}}{G^4} \Big) - * \f] + * \f] 4731.36-4751.47 4304.54-4326.38 */ inline void calc_stress_vloc() { PROFILE("sirius::Stress|vloc"); - Radial_integrals_vloc ri_vloc(ctx_.unit_cell(), ctx_.pw_cutoff(), 100); - Radial_integrals_vloc_dg ri_vloc_dg(ctx_.unit_cell(), ctx_.pw_cutoff(), 100); + Radial_integrals_vloc ri_vloc(ctx_.unit_cell(), ctx_.pw_cutoff(), 150); + Radial_integrals_vloc_dg ri_vloc_dg(ctx_.unit_cell(), ctx_.pw_cutoff(), 150); auto v = ctx_.make_periodic_function([&ri_vloc](int iat, double g) { @@ -421,6 +424,8 @@ class Stress { sdiag += std::real(std::conj(density_.rho()->f_pw_local(igloc)) * v[igloc]); } + std::cout<<"========= vloc diag = "<f_pw_local(0)) * v[0]); } + std::cout<<"========= vloc diag = "<* valence_rho = density_.rho(); + double vloc_energy = valence_rho->inner(&potential_.local_potential()) / ctx_.unit_cell().omega(); + + std::cout<<"========= vloc energy = "< Date: Fri, 9 Jun 2017 12:29:24 +0200 Subject: [PATCH 03/74] refactor --- src/Geometry/stress.h | 21 +++------------------ 1 file changed, 3 insertions(+), 18 deletions(-) diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index 13bd76bc8..eed2b0063 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -404,8 +404,6 @@ class Stress { return ri_vloc_dg.value(iat, g); }); - double sdiag{0}; - for (int igloc = 0; igloc < ctx_.gvec().count(); igloc++) { int ig = ctx_.gvec().offset() + igloc; @@ -420,34 +418,21 @@ class Stress { stress_vloc_(mu, nu) += std::real(std::conj(density_.rho()->f_pw_local(igloc)) * dv[igloc]) * G[mu] * G[nu]; } } - - sdiag += std::real(std::conj(density_.rho()->f_pw_local(igloc)) * v[igloc]); } - std::cout<<"========= vloc diag = "<f_pw_local(0)) * v[0]); - } - - std::cout<<"========= vloc diag = "<* valence_rho = density_.rho(); - double vloc_energy = valence_rho->inner(&potential_.local_potential()) / ctx_.unit_cell().omega(); - std::cout<<"========= vloc energy = "<inner(&potential_.local_potential()) / ctx_.unit_cell().omega(); for (int mu: {0, 1, 2}) { - stress_vloc_(mu, mu) -= vloc_energy; + stress_vloc_(mu, mu) -= sdiag; } ctx_.comm().allreduce(&stress_vloc_(0, 0), 9); - //symmetrize(stress_vloc_); + symmetrize(stress_vloc_); } /// Non-local contribution to stress. From 51ff00027c972483370775c3a66bb40f144a2234 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Fri, 7 Jul 2017 16:57:01 +0200 Subject: [PATCH 04/74] spin symmetrization started --- src/Density/symmetrize_density_matrix.hpp | 14 +++++++++++ src/sht.h | 29 +++++++++++++++++++++++ 2 files changed, 43 insertions(+) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index a1422d104..35cbe5119 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -22,6 +22,7 @@ inline void Density::symmetrize_density_matrix() auto eang = sym.magnetic_group_symmetry(i).spg_op.euler_angles; int isym = sym.magnetic_group_symmetry(i).isym; SHT::rotation_matrix(lmax, eang, pr, rotm); + auto spin_rot_su2 = SHT::rotation_matrix_su2(sym.magnetic_group_symmetry(i).spin_rotation); for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { auto& atom_type = unit_cell_.atom(ia).type(); @@ -48,6 +49,19 @@ inline void Density::symmetrize_density_matrix() } } } + + /* magnetic symmetrization */ + if (ndm == 2){ + dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * spin_rot_su2(0, 0).conj() + + density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * spin_rot_su2(0, 1).conj() ); + + dm(xi1, xi2, 1, ia) += alpha * (density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(1, 1) * spin_rot_su2(1, 1).conj() + + density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(1, 0) * spin_rot_su2(1, 0).conj() ); + } + + if (ndm == 3){ + + } } } } diff --git a/src/sht.h b/src/sht.h index c8491b4a8..fe0efe9c5 100644 --- a/src/sht.h +++ b/src/sht.h @@ -1078,6 +1078,35 @@ class SHT // TODO: better name data[80]=(-3*std::sqrt(12155/pi)*sin_phi[7]*std::pow(sin_theta[0],7))/32.; } + /// convert 3x3 transformation matrix to SU2 2x2 matrix + // TODO create 2x2 matrices, temporarily put them in 3x3 matrix + static matrix3d rotation_matrix_su2(const matrix3d& m) + { + double det = m.det() > 0 ? 1.0 : -1.0; + + matrix3d mat = det * m; + matrix3d su2mat; + + /* make quaternion components*/ + double w = sqrt( max( 0, 1 + mat(0,0) + mat(1,1) + mat(2,2) ) ) / 2.; + double x = sqrt( max( 0, 1 + mat(0,0) - mat(1,1) - mat(2,2) ) ) / 2.; + double y = sqrt( max( 0, 1 - mat(0,0) + mat(1,1) - mat(2,2) ) ) / 2.; + double z = sqrt( max( 0, 1 - mat(0,0) - mat(1,1) + mat(2,2) ) ) / 2; + x = std::copysign( x, mat(2,1) - mat(1,2) ); + y = std::copysign( y, mat(0,2) - mat(2,0) ); + z = std::copysign( z, mat(1,0) - mat(0,1) ); + + double_complex i(0,1); + + su2mat(0, 0) = double_complex( w, -z); + su2mat(1, 1) = double_complex( w, z); + su2mat(0, 1) = double_complex(-y, -x); + su2mat(1, 0) = double_complex( y, -x); + + /* (3,3) component */ + su2mat(2, 2) = double_complex( 1, 0); + } + /// Compute the derivatives of real spherical harmonics over the components of cartesian vector. /** The following derivative is computed: * \f[ From 82c765a3c006b904c2b74bedc95c71048d05d9dc Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Mon, 10 Jul 2017 11:45:59 +0200 Subject: [PATCH 05/74] tmp --- src/Density/symmetrize_density_matrix.hpp | 21 ++++++++++++++++---- src/sht.h | 24 +++++++++++------------ 2 files changed, 29 insertions(+), 16 deletions(-) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index 35cbe5119..0b10868d1 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -52,14 +52,27 @@ inline void Density::symmetrize_density_matrix() /* magnetic symmetrization */ if (ndm == 2){ - dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * spin_rot_su2(0, 0).conj() + - density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * spin_rot_su2(0, 1).conj() ); + dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + + density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ); - dm(xi1, xi2, 1, ia) += alpha * (density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(1, 1) * spin_rot_su2(1, 1).conj() + - density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(1, 0) * spin_rot_su2(1, 0).conj() ); + dm(xi1, xi2, 1, ia) += alpha * (density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + + density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ); } if (ndm == 3){ + double_complex spin_dm[2][2]= + { + { density_matrix_(xi1, xi2, 0, ja), std::conj( density_matrix_(xi1, xi2, 2, ja) ) }, + { density_matrix_(xi1, xi2, 2, ja), density_matrix_(xi1, xi2, 1, ja) } + }; + + for (int i = 0; i < 2; i++ ){ + for (int j = 0; j < 2; j++ ){ + dm(xi1, xi2, 0, ia) += alpha * spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); + dm(xi1, xi2, 1, ia) += alpha * spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); + dm(xi1, xi2, 2, ia) += alpha * spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); + } + } } } diff --git a/src/sht.h b/src/sht.h index fe0efe9c5..78cf7804b 100644 --- a/src/sht.h +++ b/src/sht.h @@ -31,6 +31,8 @@ #include #include #include +#include + #include "typedefs.h" #include "utils.h" #include "linalg.hpp" @@ -1079,32 +1081,30 @@ class SHT // TODO: better name } /// convert 3x3 transformation matrix to SU2 2x2 matrix - // TODO create 2x2 matrices, temporarily put them in 3x3 matrix - static matrix3d rotation_matrix_su2(const matrix3d& m) + static mdarray rotation_matrix_su2(const matrix3d& m) { double det = m.det() > 0 ? 1.0 : -1.0; - matrix3d mat = det * m; - matrix3d su2mat; + matrix3d mat = m * det; + mdarray su2mat; + + su2mat.zero(); /* make quaternion components*/ - double w = sqrt( max( 0, 1 + mat(0,0) + mat(1,1) + mat(2,2) ) ) / 2.; - double x = sqrt( max( 0, 1 + mat(0,0) - mat(1,1) - mat(2,2) ) ) / 2.; - double y = sqrt( max( 0, 1 - mat(0,0) + mat(1,1) - mat(2,2) ) ) / 2.; - double z = sqrt( max( 0, 1 - mat(0,0) - mat(1,1) + mat(2,2) ) ) / 2; + double w = sqrt( std::max( 0., 1. + mat(0,0) + mat(1,1) + mat(2,2) ) ) / 2.; + double x = sqrt( std::max( 0., 1. + mat(0,0) - mat(1,1) - mat(2,2) ) ) / 2.; + double y = sqrt( std::max( 0., 1. - mat(0,0) + mat(1,1) - mat(2,2) ) ) / 2.; + double z = sqrt( std::max( 0., 1. - mat(0,0) - mat(1,1) + mat(2,2) ) ) / 2; x = std::copysign( x, mat(2,1) - mat(1,2) ); y = std::copysign( y, mat(0,2) - mat(2,0) ); z = std::copysign( z, mat(1,0) - mat(0,1) ); - double_complex i(0,1); - su2mat(0, 0) = double_complex( w, -z); su2mat(1, 1) = double_complex( w, z); su2mat(0, 1) = double_complex(-y, -x); su2mat(1, 0) = double_complex( y, -x); - /* (3,3) component */ - su2mat(2, 2) = double_complex( 1, 0); + return std::move(su2mat); } /// Compute the derivatives of real spherical harmonics over the components of cartesian vector. From 12514077b94f9da5f724acf1dd469ac8affbf55a Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Tue, 11 Jul 2017 13:30:25 +0200 Subject: [PATCH 06/74] maybe working --- src/Density/initial_density.hpp | 9 ++++++--- src/Density/symmetrize_density_matrix.hpp | 22 ++++++++++++++++++++-- src/sht.h | 19 +++++++++++++++++-- 3 files changed, 43 insertions(+), 7 deletions(-) diff --git a/src/Density/initial_density.hpp b/src/Density/initial_density.hpp index 63016e3a0..a2f80fc3e 100644 --- a/src/Density/initial_density.hpp +++ b/src/Density/initial_density.hpp @@ -94,10 +94,13 @@ inline void Density::initial_density_pseudo() const double norm = pi * std::pow(R, 3) / 3.0; if (a <= R) { - magnetization_[0]->f_rg(ir) += v[2] * (1.0 - a / R) / norm; + magnetization_[0]->f_rg(ir) += v[2] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; + //magnetization_[0]->f_rg(ir) += v[2] * (1.0 - a / R) / norm; if (ctx_.num_mag_dims() == 3) { - magnetization_[1]->f_rg(ir) += v[0] * (1.0 - a / R) / norm; - magnetization_[2]->f_rg(ir) += v[1] * (1.0 - a / R) / norm; + magnetization_[1]->f_rg(ir) += v[0] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; + magnetization_[2]->f_rg(ir) += v[1] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; + //magnetization_[1]->f_rg(ir) += v[0] * (1.0 - a / R) / norm; + //magnetization_[2]->f_rg(ir) += v[1] * (1.0 - a / R) / norm; } } } diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index 0b10868d1..e8ac81b66 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -51,6 +51,8 @@ inline void Density::symmetrize_density_matrix() } /* magnetic symmetrization */ + + if (ndm == 2){ dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ); @@ -62,8 +64,8 @@ inline void Density::symmetrize_density_matrix() if (ndm == 3){ double_complex spin_dm[2][2]= { - { density_matrix_(xi1, xi2, 0, ja), std::conj( density_matrix_(xi1, xi2, 2, ja) ) }, - { density_matrix_(xi1, xi2, 2, ja), density_matrix_(xi1, xi2, 1, ja) } + { density_matrix_(xi1, xi2, 0, ja), density_matrix_(xi1, xi2, 2, ja) }, + { std::conj( density_matrix_(xi1, xi2, 2, ja) ), density_matrix_(xi1, xi2, 1, ja) } }; for (int i = 0; i < 2; i++ ){ @@ -78,11 +80,27 @@ inline void Density::symmetrize_density_matrix() } } } + + } //ctx_.comm().allreduce(dm.at(), static_cast(dm.size())); dm >> density_matrix_; + std::ofstream dmf("dms.dat"); + for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { + Atom& atom = unit_cell_.atom(ia); + for (int ispin = 0; ispin < ndm; ispin++ ){ + for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { + for (int ib1 = 0; ib1 < atom.type().indexb().size(); ib1++) { + dmf << density_matrix_(ib1, ib2, ispin, ia).real() <<" "; + } + dmf < 0 ? 1.0 : -1.0; matrix3d mat = m * det; - mdarray su2mat; + mdarray su2mat(2, 2); su2mat.zero(); @@ -1094,7 +1094,7 @@ class SHT // TODO: better name double w = sqrt( std::max( 0., 1. + mat(0,0) + mat(1,1) + mat(2,2) ) ) / 2.; double x = sqrt( std::max( 0., 1. + mat(0,0) - mat(1,1) - mat(2,2) ) ) / 2.; double y = sqrt( std::max( 0., 1. - mat(0,0) + mat(1,1) - mat(2,2) ) ) / 2.; - double z = sqrt( std::max( 0., 1. - mat(0,0) - mat(1,1) + mat(2,2) ) ) / 2; + double z = sqrt( std::max( 0., 1. - mat(0,0) - mat(1,1) + mat(2,2) ) ) / 2.; x = std::copysign( x, mat(2,1) - mat(1,2) ); y = std::copysign( y, mat(0,2) - mat(2,0) ); z = std::copysign( z, mat(1,0) - mat(0,1) ); @@ -1104,6 +1104,21 @@ class SHT // TODO: better name su2mat(0, 1) = double_complex(-y, -x); su2mat(1, 0) = double_complex( y, -x); + std::cout<<"---- SO3 rot mtrx -----"< Date: Wed, 12 Jul 2017 11:41:03 +0200 Subject: [PATCH 07/74] tmp --- src/Density/symmetrize_density_matrix.hpp | 42 +++++++++++++++++------ 1 file changed, 31 insertions(+), 11 deletions(-) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index e8ac81b66..f015bbaf1 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -2,6 +2,10 @@ inline void Density::symmetrize_density_matrix() { PROFILE("sirius::Density::symmetrize_density_matrix"); + if (!ctx_.use_symmetry()){ + return; + } + auto& sym = unit_cell_.symmetry(); int ndm = std::max(ctx_.num_mag_dims(), ctx_.num_spins()); @@ -51,8 +55,6 @@ inline void Density::symmetrize_density_matrix() } /* magnetic symmetrization */ - - if (ndm == 2){ dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ); @@ -87,19 +89,37 @@ inline void Density::symmetrize_density_matrix() //ctx_.comm().allreduce(dm.at(), static_cast(dm.size())); dm >> density_matrix_; - std::ofstream dmf("dms.dat"); - for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { - Atom& atom = unit_cell_.atom(ia); - for (int ispin = 0; ispin < ndm; ispin++ ){ - for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { - for (int ib1 = 0; ib1 < atom.type().indexb().size(); ib1++) { - dmf << density_matrix_(ib1, ib2, ispin, ia).real() <<" "; + { + std::ofstream dmf("dms_R.dat"); + for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { + Atom& atom = unit_cell_.atom(ia); + for (int ispin = 0; ispin < ndm; ispin++ ){ + for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { + for (int ib1 = 0; ib1 < atom.type().indexb().size(); ib1++) { + dmf << density_matrix_(ib1, ib2, ispin, ia).real() <<" "; + } + dmf < Date: Wed, 12 Jul 2017 18:04:18 +0200 Subject: [PATCH 08/74] spin symmetrization is working --- src/Density/symmetrize_density_matrix.hpp | 36 +++++++----- src/Geometry/forces.h | 70 +++++++++++++++-------- src/Geometry/non_local_functor.h | 2 +- 3 files changed, 71 insertions(+), 37 deletions(-) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index f015bbaf1..3dcf49ebc 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -2,14 +2,18 @@ inline void Density::symmetrize_density_matrix() { PROFILE("sirius::Density::symmetrize_density_matrix"); - if (!ctx_.use_symmetry()){ - return; - } + + + + auto& sym = unit_cell_.symmetry(); int ndm = std::max(ctx_.num_mag_dims(), ctx_.num_spins()); + //TODO its just for test + if (ctx_.use_symmetry()){ + mdarray dm(unit_cell_.max_mt_basis_size(), unit_cell_.max_mt_basis_size(), ndm, unit_cell_.num_atoms()); dm.zero(); @@ -42,6 +46,8 @@ inline void Density::symmetrize_density_matrix() int lm2 = atom_type.indexb(xi2).lm; int o2 = atom_type.indexb(xi2).order; + double_complex dm_loc_spatial[3] = { {0.0, 0.0}, {0.0, 0.0}, {0.0, 0.0} }; + for (int j = 0; j < ndm; j++) { for (int m3 = -l1; m3 <= l1; m3++) { int lm3 = Utils::lm_by_l_m(l1, m3); @@ -49,32 +55,35 @@ inline void Density::symmetrize_density_matrix() for (int m4 = -l2; m4 <= l2; m4++) { int lm4 = Utils::lm_by_l_m(l2, m4); int xi4 = atom_type.indexb().index_by_lm_order(lm4, o2); - dm(xi1, xi2, j, ia) += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; + //dm(xi1, xi2, j, ia) += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; + dm_loc_spatial[j] += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; } } } + //double_complex dm_loc_spin[3] = { {0.0, 0.0}, {0.0, 0.0}, {0.0, 0.0} }; + /* magnetic symmetrization */ if (ndm == 2){ - dm(xi1, xi2, 0, ia) += alpha * (density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + - density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ); + dm(xi1, xi2, 0, ia) += dm_loc_spatial[0] * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + + dm_loc_spatial[1] * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ; - dm(xi1, xi2, 1, ia) += alpha * (density_matrix_(xi1, xi2, 1, ja) * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + - density_matrix_(xi1, xi2, 0, ja) * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ); + dm(xi1, xi2, 1, ia) += dm_loc_spatial[1] * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + + dm_loc_spatial[0] * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ; } if (ndm == 3){ double_complex spin_dm[2][2]= { - { density_matrix_(xi1, xi2, 0, ja), density_matrix_(xi1, xi2, 2, ja) }, - { std::conj( density_matrix_(xi1, xi2, 2, ja) ), density_matrix_(xi1, xi2, 1, ja) } + { dm_loc_spatial[0], dm_loc_spatial[2] }, + { std::conj( dm_loc_spatial[2] ), dm_loc_spatial[1] } }; for (int i = 0; i < 2; i++ ){ for (int j = 0; j < 2; j++ ){ - dm(xi1, xi2, 0, ia) += alpha * spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); - dm(xi1, xi2, 1, ia) += alpha * spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); - dm(xi1, xi2, 2, ia) += alpha * spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); + dm(xi1, xi2, 0, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); + dm(xi1, xi2, 1, ia) += spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); + dm(xi1, xi2, 2, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); } } @@ -88,6 +97,7 @@ inline void Density::symmetrize_density_matrix() //ctx_.comm().allreduce(dm.at(), static_cast(dm.size())); dm >> density_matrix_; + } { std::ofstream dmf("dms_R.dat"); diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index 202cdd292..5a749eb20 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -161,7 +161,8 @@ class Forces_PS PROFILE("sirius::Forces_PS::calc_ultrasoft_forces"); const mdarray& density_matrix = density_.density_matrix(); - const Periodic_function* veff_full = potential_.effective_potential(); + Periodic_function* veff_full = potential_.effective_potential(); + Periodic_function* field_eff = potential_.effective_magnetic_field(0); Unit_cell& unit_cell = ctx_.unit_cell(); @@ -183,36 +184,59 @@ class Forces_PS continue; } - for (int igloc = 0; igloc < gvec_count; igloc++) { - int ig = gvec_offset + igloc; + for (int ispin = 0; ispin < ctx_.num_spins(); ispin++ ){ + double spin_factor = (ispin == 0 ? 1.0 : -1.0); - /* cartesian form for getting cartesian force components */ - vector3d gvec_cart = gvecs.gvec_cart(ig); + auto potential_spin = [&](int igloc) + { + switch (ctx_.num_spins()) + { + case 1: + return veff_full->f_pw_local(igloc); + break; + + case 2: + return veff_full->f_pw_local(igloc) + spin_factor * field_eff->f_pw_local(igloc); + break; + + default: + TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); + break; + } + return double_complex(0.0, 0.0); + }; + + for (int igloc = 0; igloc < gvec_count; igloc++) { + int ig = gvec_offset + igloc; + + /* cartesian form for getting cartesian force components */ + vector3d gvec_cart = gvecs.gvec_cart(ig); - /* scalar part of a force without multipying by G-vector and Qij + /* scalar part of a force without multipying by G-vector and Qij omega * V_conj(G) * exp(-i G Rn) */ - double_complex g_atom_part = reduce_g_fact * ctx_.unit_cell().omega() * - std::conj(veff_full->f_pw_local(igloc)) * - std::conj(ctx_.gvec_phase_factor(ig, ia)); + double_complex g_atom_part = reduce_g_fact * ctx_.unit_cell().omega() * + std::conj(potential_spin(igloc) * ctx_.gvec_phase_factor(ig, ia)); + + + const Augmentation_operator& aug_op = ctx_.augmentation_op(iat); - const Augmentation_operator& aug_op = ctx_.augmentation_op(iat); + /* iterate over trangle matrix Qij */ + for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { + for (int ib1 = 0; ib1 <= ib2; ib1++) { + int iqij = (ib2 * (ib2 + 1)) / 2 + ib1; - /* iterate over trangle matrix Qij */ - for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { - for (int ib1 = 0; ib1 <= ib2; ib1++) { - int iqij = (ib2 * (ib2 + 1)) / 2 + ib1; + double diag_fact = ib1 == ib2 ? 1.0 : 2.0; - double diag_fact = ib1 == ib2 ? 1.0 : 2.0; + /* [omega * V_conj(G) * exp(-i G Rn) ] * rho_ij * Qij(G) */ + double_complex z = diag_fact * g_atom_part * density_matrix(ib1, ib2, ispin, ia).real() * + double_complex(aug_op.q_pw(iqij, 2 * igloc), aug_op.q_pw(iqij, 2 * igloc + 1)); - /* [omega * V_conj(G) * exp(-i G Rn) ] * rho_ij * Qij(G) */ - double_complex z = - diag_fact * g_atom_part * density_matrix(ib1, ib2, 0, ia).real() * - double_complex(aug_op.q_pw(iqij, 2 * igloc), aug_op.q_pw(iqij, 2 * igloc + 1)); - /* get force components multiplying by cartesian G-vector */ - forces(0, ia) -= (gvec_cart[0] * z).imag(); - forces(1, ia) -= (gvec_cart[1] * z).imag(); - forces(2, ia) -= (gvec_cart[2] * z).imag(); + /* get force components multiplying by cartesian G-vector */ + forces(0, ia) -= (gvec_cart[0] * z).imag(); + forces(1, ia) -= (gvec_cart[1] * z).imag(); + forces(2, ia) -= (gvec_cart[2] * z).imag(); + } } } } diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 307c3db4c..b0ec80d9c 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -103,7 +103,7 @@ class Non_local_functor } if (unit_cell.atom(ia).type().pp_desc().augment) { - dij -= kpoint__.band_energy(ibnd) * ctx_.augmentation_op(iat).q_mtrx(i, j); + dij -= kpoint__.band_energy(ibnd + ispn * ctx_.num_fv_states()) * ctx_.augmentation_op(iat).q_mtrx(i, j); } return dij; From 3c7d8268a207daa276a358ce29a6ec2b0e0f719c Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Mon, 17 Jul 2017 17:16:40 +0200 Subject: [PATCH 09/74] refactor --- examples/pp-pw/STRESS/LiF_paw/sirius.json | 2 +- src/Geometry/forces.h | 8 ++++++-- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/examples/pp-pw/STRESS/LiF_paw/sirius.json b/examples/pp-pw/STRESS/LiF_paw/sirius.json index 8f8827031..827ecf5a4 100644 --- a/examples/pp-pw/STRESS/LiF_paw/sirius.json +++ b/examples/pp-pw/STRESS/LiF_paw/sirius.json @@ -22,7 +22,7 @@ "use_symmetry" : true, - "num_mag_dims" : 1, + "num_mag_dims" : 0, "gk_cutoff" : 7.0, "pw_cutoff" : 25.00, diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index 0de533440..50223e650 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -204,9 +204,13 @@ class Forces_PS int ig = ctx_.gvec().offset() + igloc; auto gvc = ctx_.gvec().gvec_cart(ig); for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - auto z = double_complex(0,1) * gvc[ivec] * std::conj( ctx_.gvec_phase_factor(ig, atom_type.atom_id(ia)) * vfield_eff[ispin]->f_pw_local(igloc)); + /* here we write in v_tmp -i * G * exp[ iGRn] Veff(G) + * but in formula we have i * G * exp[-iGRn] Veff*(G) + * the differences because we unfold complex array in the real one + * and need negative imagine part due to a multiplication law of complex numbers */ + auto z = double_complex(0,-gvc[ivec]) * ctx_.gvec_phase_factor(ig, atom_type.atom_id(ia)) * vfield_eff[ispin]->f_pw_local(igloc); v_tmp(ia, 2 * igloc) = z.real(); - v_tmp(ia, 2 * igloc + 1) = - z.imag(); + v_tmp(ia, 2 * igloc + 1) = z.imag(); } } From 1104ad95361f60ae14741080c4149bf12f0544ba Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Mon, 17 Jul 2017 18:25:24 +0200 Subject: [PATCH 10/74] magnetic non-collinear us-stress --- src/Geometry/forces.h | 2 +- src/Geometry/stress.h | 162 +++++++++++++++++++----------------- src/augmentation_operator.h | 5 ++ 3 files changed, 93 insertions(+), 76 deletions(-) diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index 50223e650..542a74b6d 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -190,7 +190,7 @@ class Forces_PS /* get auxiliary density matrix */ auto dm = density_.density_matrix_aux(iat); - mdarray q_tmp(nbf * (nbf + 1) / 2, ctx_.gvec().count() * 2); + //mdarray q_tmp(nbf * (nbf + 1) / 2, ctx_.gvec().count() * 2); mdarray v_tmp(atom_type.num_atoms(), ctx_.gvec().count() * 2); mdarray tmp(nbf * (nbf + 1) / 2, atom_type.num_atoms()); diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index 0c67dfcc1..f5968b608 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -608,6 +608,15 @@ class Stress { Radial_integrals_aug ri(ctx_.unit_cell(), ctx_.pw_cutoff(), 20); Radial_integrals_aug ri_dq(ctx_.unit_cell(), ctx_.pw_cutoff(), 20); + /* pack v effective in one array of pointers*/ + Periodic_function* vfield_eff[4]; + vfield_eff[0] = potential_.effective_potential(); + vfield_eff[0]->fft_transform(-1); + for (int imag = 0; imag < ctx_.num_mag_dims(); imag++){ + vfield_eff[imag+1] = potential_.effective_magnetic_field(imag); + vfield_eff[imag+1]->fft_transform(-1); + } + Augmentation_operator_gvec_deriv q_deriv(ctx_); for (int iat = 0; iat < ctx_.unit_cell().num_atom_types(); iat++) { @@ -634,86 +643,89 @@ class Stress { } } t0.stop(); - mdarray q_tmp(nbf * (nbf + 1) / 2, ctx_.gvec().count() * 2); + //mdarray q_tmp(nbf * (nbf + 1) / 2, ctx_.gvec().count() * 2); mdarray v_tmp(atom_type.num_atoms(), ctx_.gvec().count() * 2); mdarray tmp(nbf * (nbf + 1) / 2, atom_type.num_atoms()); - for (int nu = 0; nu < 3; nu++) { - q_deriv.generate_pw_coeffs(iat, ri, ri_dq, nu); - - for (int mu = 0; mu < 3; mu++) { - sddk::timer t2("sirius::Stress|us|prepare"); - int igloc0{0}; - if (ctx_.comm().rank() == 0) { - for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - q_tmp(i, 0) = q_tmp(i, 1) = 0; + /* over spin components, can be from 1 to 4*/ + for (int ispin = 0; ispin < ctx_.num_mag_dims() + 1; ispin++ ){ + for (int nu = 0; nu < 3; nu++) { + q_deriv.generate_pw_coeffs(iat, ri, ri_dq, nu); + + for (int mu = 0; mu < 3; mu++) { + sddk::timer t2("sirius::Stress|us|prepare"); + int igloc0{0}; + if (ctx_.comm().rank() == 0) { + // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { + // q_tmp(i, 0) = q_tmp(i, 1) = 0; + // } + for (int ia = 0; ia < atom_type.num_atoms(); ia++) { + v_tmp(ia, 0) = v_tmp(ia, 1) = 0; + } + igloc0 = 1; } - for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - v_tmp(ia, 0) = v_tmp(ia, 1) = 0; - } - igloc0 = 1; - } - #pragma omp parallel for schedule(static) - for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { - int ig = ctx_.gvec().offset() + igloc; - auto gvc = ctx_.gvec().gvec_cart(ig); - double g = gvc.length(); - for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - auto z = double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * (-gvc[mu] / g); - q_tmp(i, 2 * igloc) = z.real(); - q_tmp(i, 2 * igloc + 1) = z.imag(); + #pragma omp parallel for schedule(static) + for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { + int ig = ctx_.gvec().offset() + igloc; + auto gvc = ctx_.gvec().gvec_cart(ig); + double g = gvc.length(); + // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { + // auto z = double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * (-gvc[mu] / g); + // q_tmp(i, 2 * igloc) = z.real(); + // q_tmp(i, 2 * igloc + 1) = z.imag(); + // } + for (int ia = 0; ia < atom_type.num_atoms(); ia++) { + //auto z = phase_factors(ia, igloc) * std::conj(potential_.effective_potential()->f_pw_local(igloc)); + auto z = phase_factors(ia, igloc) * vfield_eff[ispin]->f_pw_local(igloc) * (-gvc[mu] / g); + v_tmp(ia, 2 * igloc) = z.real(); + v_tmp(ia, 2 * igloc + 1) = z.imag(); + } } + t2.stop(); + + //tmp.zero(); + //for (int ia = 0; ia < atom_type.num_atoms(); ia++) { + // int iaglob = atom_type.atom_id(ia); + // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { + // for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { + // int ig = ctx_.gvec().offset() + igloc; + // auto gvc = ctx_.gvec().gvec_cart(ig); + // double g = gvc.length(); + // tmp(i, ia) += std::real( + // double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * + // std::conj(potential_.effective_potential()->f_pw_local(igloc)) * (-gvc[mu] / g) * + // double_complex(phase_factors(ia, 2 * igloc), phase_factors(ia, 2 * igloc + 1)) + // ); + // } + // } + //} + + /* canonical code */ + //for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { + // int ig = ctx_.gvec().offset() + igloc; + // auto gvc = ctx_.gvec().gvec_cart(ig); + // double g = gvc.length(); + // for (int ia = 0; ia < atom_type.num_atoms(); ia++) { + // int iaglob = atom_type.atom_id(ia); + // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { + // stress_us_(mu, nu) += std::real( + // double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * + // std::conj(potential_.effective_potential()->f_pw_local(igloc)) * (-gvc[mu] / g) * + // double_complex(phase_factors(ia, 2 * igloc), phase_factors(ia, 2 * igloc + 1)) * + // dm(i, ia, 0) * q_deriv.sym_weight(i) + // ); + + // } + // } + //} + + sddk::timer t1("sirius::Stress|us|gemm"); + linalg::gemm(0, 1, nbf * (nbf + 1) / 2, atom_type.num_atoms(), 2 * ctx_.gvec().count(), + q_deriv.q_pw(), v_tmp, tmp); + t1.stop(); for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - //auto z = phase_factors(ia, igloc) * std::conj(potential_.effective_potential()->f_pw_local(igloc)); - auto z = phase_factors(ia, igloc) * potential_.effective_potential()->f_pw_local(igloc); - v_tmp(ia, 2 * igloc) = z.real(); - v_tmp(ia, 2 * igloc + 1) = z.imag(); - } - } - t2.stop(); - - //tmp.zero(); - //for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - // int iaglob = atom_type.atom_id(ia); - // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - // for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { - // int ig = ctx_.gvec().offset() + igloc; - // auto gvc = ctx_.gvec().gvec_cart(ig); - // double g = gvc.length(); - // tmp(i, ia) += std::real( - // double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * - // std::conj(potential_.effective_potential()->f_pw_local(igloc)) * (-gvc[mu] / g) * - // double_complex(phase_factors(ia, 2 * igloc), phase_factors(ia, 2 * igloc + 1)) - // ); - // } - // } - //} - - /* canonical code */ - //for (int igloc = igloc0; igloc < ctx_.gvec().count(); igloc++) { - // int ig = ctx_.gvec().offset() + igloc; - // auto gvc = ctx_.gvec().gvec_cart(ig); - // double g = gvc.length(); - // for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - // int iaglob = atom_type.atom_id(ia); - // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - // stress_us_(mu, nu) += std::real( - // double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * - // std::conj(potential_.effective_potential()->f_pw_local(igloc)) * (-gvc[mu] / g) * - // double_complex(phase_factors(ia, 2 * igloc), phase_factors(ia, 2 * igloc + 1)) * - // dm(i, ia, 0) * q_deriv.sym_weight(i) - // ); - - // } - // } - //} - - sddk::timer t1("sirius::Stress|us|gemm"); - linalg::gemm(0, 1, nbf * (nbf + 1) / 2, atom_type.num_atoms(), 2 * ctx_.gvec().count(), - q_tmp, v_tmp, tmp); - t1.stop(); - for (int ia = 0; ia < atom_type.num_atoms(); ia++) { - for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - stress_us_(mu, nu) += tmp(i, ia) * dm(i, ia, 0) * q_deriv.sym_weight(i); + for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { + stress_us_(mu, nu) += tmp(i, ia) * dm(i, ia, ispin) * q_deriv.sym_weight(i); + } } } } diff --git a/src/augmentation_operator.h b/src/augmentation_operator.h index eba354845..57528a01f 100644 --- a/src/augmentation_operator.h +++ b/src/augmentation_operator.h @@ -380,6 +380,11 @@ class Augmentation_operator_gvec_deriv // return q_pw_; //} + mdarray const& q_pw() const + { + return q_pw_; + } + double q_pw(int i__, int ig__) const { return q_pw_(i__, ig__); From 5416eccd9ef16b0e0132f49044fc516c8992ccbf Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Mon, 31 Jul 2017 12:52:53 +0200 Subject: [PATCH 11/74] fixes --- examples/pp-pw/SrVO3_paw/sirius.json | 4 +++- src/Geometry/forces.h | 8 ++++---- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/examples/pp-pw/SrVO3_paw/sirius.json b/examples/pp-pw/SrVO3_paw/sirius.json index aa01e2b76..4ab6cc87a 100644 --- a/examples/pp-pw/SrVO3_paw/sirius.json +++ b/examples/pp-pw/SrVO3_paw/sirius.json @@ -3,7 +3,9 @@ "cyclic_block_size" : 16, "processing_unit" : "cpu", "std_evp_solver_type" : "lapack", - "gen_evp_solver_type" : "lapack" + "gen_evp_solver_type" : "lapack", + "print_stress" : true, + "print_forces" : true }, "parameters" : { diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index 542a74b6d..61e72eed8 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -164,9 +164,9 @@ class Forces_PS Periodic_function* vfield_eff[4]; vfield_eff[0] = potential_.effective_potential(); vfield_eff[0]->fft_transform(-1); - for (int imag = 0; imag < ctx_.num_mag_dims(); imag++){ - vfield_eff[imag+1] = potential_.effective_magnetic_field(imag); - vfield_eff[imag+1]->fft_transform(-1); + for (int imagn = 0; imagn < ctx_.num_mag_dims(); imagn++){ + vfield_eff[imagn+1] = potential_.effective_magnetic_field(imagn); + vfield_eff[imagn+1]->fft_transform(-1); } Unit_cell& unit_cell = ctx_.unit_cell(); @@ -196,7 +196,7 @@ class Forces_PS /* over spin components, can be from 1 to 4*/ for (int ispin = 0; ispin < ctx_.num_mag_dims() + 1; ispin++ ){ - /* over 3 components of the force/G -vectors*/ + /* over 3 components of the force/G - vectors */ for (int ivec = 0; ivec < 3; ivec++ ){ /* over local rank G vectors */ #pragma omp parallel for schedule(static) From 8f97b7c78652e3bac216705193ebf8ee80178a14 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Mon, 31 Jul 2017 18:01:25 +0200 Subject: [PATCH 12/74] noncollinear stress and forces --- src/Geometry/non_local_functor.h | 103 +++++++++++++++++++++++++++++++ 1 file changed, 103 insertions(+) diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index b0ec80d9c..07c0f82f0 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -133,6 +133,109 @@ class Non_local_functor bp.dismiss(); bp_base_.dismiss(); } + + + /// collect summation result in an array + void add_k_point_contribution_nl(K_point& kpoint__, mdarray& collect_res__) + { + Unit_cell& unit_cell = ctx_.unit_cell(); + + Beta_projectors& bp = kpoint__.beta_projectors(); + + auto& bp_chunks = bp.beta_projector_chunks(); + + double main_two_factor = -2.0; + + bp_base_.prepare(); + bp.prepare(); + + for (int icnk = 0; icnk < bp_chunks.num_chunks(); icnk++) { + /* generate chunk for inner product of beta */ + bp.generate(icnk); + + // store for spin up and down + matrix bp_phi[2]; + + for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ + int nbnd = kpoint__.num_occupied_bands(ispn); + bp_phi[0] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); + } + + for (int x = 0; x < N; x++) { + /* generate chunk for inner product of beta gradient */ + bp_base_.generate(icnk, x); + + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; + double spin_factor = (ispn == 0 ? 1.0 : -1.0); + + /* inner product of beta gradient and WF */ + auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); + + splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); + + int nbnd_loc = spl_nbnd.local_size(); + + int bnd_offset = spl_nbnd.global_offset(); + + #pragma omp parallel for + for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { + int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); + int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); + int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); + int iat = unit_cell.atom(ia).type_id(); + + // TODO store this to array before (for speed optimization) + auto D_aug_mtrx = [&](int i, int j, int ibnd) + { + double dij = 0.0; + + switch (ctx_.num_spins()) + { + case 1: + dij = unit_cell.atom(ia).d_mtrx(i, j, 0); + break; + + case 2: + dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); + break; + + default: + TERMINATE("Error in non_local_functor, D_aug_mtrx. "); + break; + } + + if (unit_cell.atom(ia).type().pp_desc().augment) { + dij -= kpoint__.band_energy(ibnd + spin_bnd_offset) * ctx_.augmentation_op(iat).q_mtrx(i, j); + } + + return dij; + }; + + /* iterate over mpi-distributed bands */ + for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { + int ibnd = spl_nbnd[ibnd_loc]; + + for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { + for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { + /* calculate scalar part of the forces */ + double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(spin_bnd_offset) * + kpoint__.weight() * D_aug_mtrx(ibf, jbf, ibnd) * + std::conj(bp_phi_chunk(offs + jbf, ibnd)); + + /* multiply scalar part by gradient components */ + collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); + } + } + } + } + } + } + } + + bp.dismiss(); + bp_base_.dismiss(); + } }; } From 0571b655c14b339cd20561157fe879f60acd52fc Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Thu, 3 Aug 2017 15:01:55 +0200 Subject: [PATCH 13/74] tmp --- src/Geometry/non_local_functor.h | 92 +++++++++++++++++++------------- 1 file changed, 56 insertions(+), 36 deletions(-) diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 07c0f82f0..fa4f7ebf9 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -136,7 +136,7 @@ class Non_local_functor /// collect summation result in an array - void add_k_point_contribution_nl(K_point& kpoint__, mdarray& collect_res__) + void add_k_point_contribution_nc(K_point& kpoint__, mdarray& collect_res__) { Unit_cell& unit_cell = ctx_.unit_cell(); @@ -154,11 +154,11 @@ class Non_local_functor bp.generate(icnk); // store for spin up and down - matrix bp_phi[2]; + matrix bp_phi_chunks[2]; for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ int nbnd = kpoint__.num_occupied_bands(ispn); - bp_phi[0] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); + bp_phi_chunks[0] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); } for (int x = 0; x < N; x++) { @@ -167,7 +167,7 @@ class Non_local_functor for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; - double spin_factor = (ispn == 0 ? 1.0 : -1.0); + int spin_factor = (ispn == 0 ? 1 : -1); /* inner product of beta gradient and WF */ auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); @@ -185,47 +185,67 @@ class Non_local_functor int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); int iat = unit_cell.atom(ia).type_id(); - // TODO store this to array before (for speed optimization) - auto D_aug_mtrx = [&](int i, int j, int ibnd) + /* helper lambda to calculate for sum loop over bands for different beta_phi and dij combinations*/ + auto for_bnd = [&](int ibf, int jbf, double_complex dij, double_complex qij, matrix& beta_phi_chunk) { - double dij = 0.0; - - switch (ctx_.num_spins()) - { - case 1: - dij = unit_cell.atom(ia).d_mtrx(i, j, 0); - break; + for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { + int ibnd = spl_nbnd[ibnd_loc]; + /* gather everything */ + double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * + std::conj(beta_phi_chunk(offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * + (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); + + /* get real part and add to the result array*/ + collect_res__(x, ia) += scalar_part.real(); + } + }; - case 2: - dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); - break; + for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { + for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { - default: - TERMINATE("Error in non_local_functor, D_aug_mtrx. "); - break; - } + /* Qij exists only in the case of ultrasoft/PAW */ + double qij = unit_cell.atom(ia).type().pp_desc().augment ? ctx_.augmentation_op(iat).q_mtrx(i, j) : 0.0; + double_complex dij = 0.0; - if (unit_cell.atom(ia).type().pp_desc().augment) { - dij -= kpoint__.band_energy(ibnd + spin_bnd_offset) * ctx_.augmentation_op(iat).q_mtrx(i, j); - } + /* get non-magnetic or collinear spin parts of dij*/ + switch (ctx_.num_spins()) + { + case 1: + dij = unit_cell.atom(ia).d_mtrx(ibf, jbf, 0); + break; - return dij; - }; + case 2: + /* Dij(00) = dij + dij_Z ; Dij(11) = dij - dij_Z*/ + dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 1)); + break; - /* iterate over mpi-distributed bands */ - for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { - int ibnd = spl_nbnd[ibnd_loc]; + default: + TERMINATE("Error in non_local_functor, D_aug_mtrx. "); + break; + } - for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { - for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { - /* calculate scalar part of the forces */ - double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(spin_bnd_offset) * - kpoint__.weight() * D_aug_mtrx(ibf, jbf, ibnd) * - std::conj(bp_phi_chunk(offs + jbf, ibnd)); + /* add non-magnetic or diagonal spin components ( or collinear part) */ + for_bnd(ibf, jbf, dij, double_complex(qij, 0.0), bp_phi_chunks[ispn] ); - /* multiply scalar part by gradient components */ - collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); + /* for non-collinear case*/ + if (ctx_.num_mag_dims() == 3) { + /* Dij(10) = dij_X + i dij_Y ; Dij(01) = dij_X - i dij_Y */ + dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 2) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 3)); + /* add non-diagonal spin components*/ + for_bnd(ibf, jbf, dij, double_complex(0.0, 0.0), bp_phi_chunks[ispn + spin_factor] ); } + + +// /* iterate over mpi-distributed bands */ +// for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { +// int ibnd = spl_nbnd[ibnd_loc]; +// /* calculate scalar part of the forces */ +// double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * +// (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij) * std::conj(bp_phi_chunk(offs + jbf, ibnd)); +// +// /* multiply scalar part by gradient components */ +// collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); +// } } } } From 7a0ed9a887b6c9806a01546556ad8bc4072d11a2 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Thu, 3 Aug 2017 18:05:37 +0200 Subject: [PATCH 14/74] debug --- src/Geometry/forces.h | 2 +- src/Geometry/non_local_functor.h | 6 ++++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index b4f358069..bda7fecb4 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -59,7 +59,7 @@ class Forces_PS Non_local_functor nlf(ctx_, bp_grad); - nlf.add_k_point_contribution(kpoint, forces); + nlf.add_k_point_contribution_nc(kpoint, forces); #ifdef __GPU if (ctx_.processing_unit() == GPU && !keep_wf_on_gpu) { diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index fa4f7ebf9..1b482a78f 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -158,7 +158,7 @@ class Non_local_functor for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ int nbnd = kpoint__.num_occupied_bands(ispn); - bp_phi_chunks[0] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); + bp_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); } for (int x = 0; x < N; x++) { @@ -169,6 +169,8 @@ class Non_local_functor int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; int spin_factor = (ispn == 0 ? 1 : -1); + int nbnd = kpoint__.num_occupied_bands(ispn); + /* inner product of beta gradient and WF */ auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); @@ -204,7 +206,7 @@ class Non_local_functor for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { /* Qij exists only in the case of ultrasoft/PAW */ - double qij = unit_cell.atom(ia).type().pp_desc().augment ? ctx_.augmentation_op(iat).q_mtrx(i, j) : 0.0; + double qij = unit_cell.atom(ia).type().pp_desc().augment ? ctx_.augmentation_op(iat).q_mtrx(ibf, jbf) : 0.0; double_complex dij = 0.0; /* get non-magnetic or collinear spin parts of dij*/ From b66d1c36d053869d6cffb842327bf197d6282fba Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 8 Aug 2017 08:34:54 +0200 Subject: [PATCH 15/74] add comments --- src/density.h | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/src/density.h b/src/density.h index 0e2963f2b..d505e1503 100644 --- a/src/density.h +++ b/src/density.h @@ -143,8 +143,10 @@ class Density { private: + /// Context of the simulation. Simulation_context& ctx_; + /// Alias to ctx_.unit_cell() Unit_cell& unit_cell_; /// Density matrix for all atoms. @@ -204,9 +206,14 @@ class Density /// Mixer for the full-potential density mixing. std::unique_ptr> mixer_{nullptr}; - + + /// List of local low-fequency G-vectors. std::vector lf_gvec_; + + /// List of local high-fequency G-vectors. std::vector hf_gvec_; + + /// Weights of local low-frequency G-vectors. std::vector lf_gvec_weights_; /// Allocate PAW data. @@ -382,14 +389,17 @@ class Density : ctx_(ctx__) , unit_cell_(ctx_.unit_cell()) { + /* allocate charge density */ rho_ = std::unique_ptr>(new Periodic_function(ctx_, ctx_.lmmax_rho())); rho_vec_[0] = rho_.get(); - + + /* allocate magnetization density */ for (int i = 0; i < ctx_.num_mag_dims(); i++) { magnetization_[i] = std::unique_ptr>(new Periodic_function(ctx_, ctx_.lmmax_rho())); rho_vec_[i + 1] = magnetization_[i].get(); } - + + /* allocate charge density and magnetization on a coarse grid */ for (int i = 0; i < ctx_.num_mag_dims() + 1; i++) { rho_mag_coarse_[i] = std::unique_ptr>(new Smooth_periodic_function(ctx_.fft_coarse(), ctx_.gvec_coarse())); } From b042fb6a71a540fd0d18b78d62d9e80e7b409f6e Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 8 Aug 2017 09:01:16 +0200 Subject: [PATCH 16/74] harmless change from pointer to reference --- src/Geometry/forces.h | 6 ++-- src/Geometry/stress.h | 10 +++--- src/Potential/poisson.hpp | 16 +++++----- src/Potential/xc.hpp | 67 ++++++++++++++++++--------------------- src/density.h | 4 +-- src/dft_ground_state.h | 8 ++--- src/potential.h | 28 ++++++++-------- src/sirius_api.cpp | 12 +++---- 8 files changed, 73 insertions(+), 78 deletions(-) diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index 2a3756e18..c004e25d6 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -129,7 +129,7 @@ class Forces_PS { PROFILE("sirius::Forces_PS::calc_local_forces"); - const Periodic_function* valence_rho = density_.rho(); + auto& valence_rho = density_.rho(); Radial_integrals_vloc ri(ctx_.unit_cell(), ctx_.pw_cutoff(), ctx_.settings().nprii_vloc_); @@ -146,7 +146,7 @@ class Forces_PS forces.zero(); - double fact = valence_rho->gvec().reduced() ? 2.0 : 1.0; + double fact = valence_rho.gvec().reduced() ? 2.0 : 1.0; /* here the calculations are in lattice vectors space */ #pragma omp parallel for @@ -163,7 +163,7 @@ class Forces_PS /* scalar part of a force without multipying by G-vector */ double_complex z = fact * fourpi * ri.value(iat, gvecs.gvec_len(ig)) * - std::conj(valence_rho->f_pw_local(igloc)) * + std::conj(valence_rho.f_pw_local(igloc)) * std::conj(ctx_.gvec_phase_factor(ig, ia)); /* get force components multiplying by cartesian G-vector */ diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index 0b449d1a5..b7f28977d 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -209,7 +209,7 @@ class Stress { auto G = ctx_.gvec().gvec_cart(ig); double g2 = std::pow(G.length(), 2); - auto z = density_.rho()->f_pw_local(igloc); + auto z = density_.rho().f_pw_local(igloc); double d = twopi * (std::pow(z.real(), 2) + std::pow(z.imag(), 2)) / g2; for (int mu: {0, 1, 2}) { @@ -407,11 +407,11 @@ class Stress { for (int mu: {0, 1, 2}) { for (int nu: {0, 1, 2}) { - stress_vloc_(mu, nu) += std::real(std::conj(density_.rho()->f_pw_local(igloc)) * dv[igloc]) * G[mu] * G[nu]; + stress_vloc_(mu, nu) += std::real(std::conj(density_.rho().f_pw_local(igloc)) * dv[igloc]) * G[mu] * G[nu]; } } - sdiag += std::real(std::conj(density_.rho()->f_pw_local(igloc)) * v[igloc]); + sdiag += std::real(std::conj(density_.rho().f_pw_local(igloc)) * v[igloc]); } if (ctx_.gvec().reduced()) { @@ -419,7 +419,7 @@ class Stress { sdiag *= 2; } if (ctx_.comm().rank() == 0) { - sdiag += std::real(std::conj(density_.rho()->f_pw_local(0)) * v[0]); + sdiag += std::real(std::conj(density_.rho().f_pw_local(0)) * v[0]); } for (int mu: {0, 1, 2}) { @@ -795,7 +795,7 @@ class Stress { Smooth_periodic_function rhovc(ctx_.fft(), ctx_.gvec()); rhovc.zero(); - rhovc.add(*density_.rho()); + rhovc.add(density_.rho()); rhovc.add(density_.rho_pseudo_core()); rhovc.fft_transform(-1); diff --git a/src/Potential/poisson.hpp b/src/Potential/poisson.hpp index a74147c16..455e57a54 100644 --- a/src/Potential/poisson.hpp +++ b/src/Potential/poisson.hpp @@ -177,7 +177,7 @@ inline void Potential::poisson_add_pseudo_pw(mdarray& qmt__, } } -inline void Potential::poisson(Periodic_function* rho, Periodic_function* vh) +inline void Potential::poisson(Periodic_function& rho, Periodic_function* vh) { PROFILE("sirius::Potential::poisson"); @@ -202,7 +202,7 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function /* compute multipoles of interstitial density in MT region */ mdarray qit(ctx_.lmmax_rho(), unit_cell_.num_atoms()); - poisson_sum_G(ctx_.lmmax_rho(), &rho->f_pw_local(0), sbessel_mom_, qit); + poisson_sum_G(ctx_.lmmax_rho(), &rho.f_pw_local(0), sbessel_mom_, qit); //== for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { //== for (int lm = 0; lm < ctx_.lmmax_rho(); lm++) { @@ -217,7 +217,7 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function #endif /* add contribution from the pseudo-charge */ - poisson_add_pseudo_pw(qmt, qit, &rho->f_pw_local(0)); + poisson_add_pseudo_pw(qmt, qit, &rho.f_pw_local(0)); #ifdef __PRINT_OBJECT_CHECKSUM double_complex z3 = mdarray(&rho->f_pw(0), ctx_.gvec().num_gvec()).checksum(); @@ -225,7 +225,7 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function #endif if (check_pseudo_charge) { - poisson_sum_G(ctx_.lmmax_rho(), &rho->f_pw_local(0), sbessel_mom_, qit); + poisson_sum_G(ctx_.lmmax_rho(), &rho.f_pw_local(0), sbessel_mom_, qit); double d = 0.0; for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { @@ -247,14 +247,14 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function #pragma omp parallel for for (int igloc = ig0; igloc < ctx_.gvec().count(); igloc++) { int ig = ctx_.gvec().offset() + igloc; - vh->f_pw_local(igloc) = (fourpi * rho->f_pw_local(igloc) / std::pow(ctx_.gvec().gvec_len(ig), 2)); + vh->f_pw_local(igloc) = (fourpi * rho.f_pw_local(igloc) / std::pow(ctx_.gvec().gvec_len(ig), 2)); } } else { double R_cut = 0.5 * std::pow(unit_cell_.omega(), 1.0 / 3); #pragma omp parallel for for (int igloc = ig0; igloc < ctx_.gvec().count(); igloc++) { int ig = ctx_.gvec().offset() + igloc; - vh->f_pw_local(igloc) = (fourpi * rho->f_pw_local(igloc) / std::pow(ctx_.gvec().gvec_len(ig), 2)) * + vh->f_pw_local(igloc) = (fourpi * rho.f_pw_local(igloc) / std::pow(ctx_.gvec().gvec_len(ig), 2)) * (1.0 - std::cos(ctx_.gvec().gvec_len(ig) * R_cut)); } } @@ -327,7 +327,7 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function } /* compute contribution from the smooth part of Hartree potential */ - energy_vha_ = rho->inner(vh); + energy_vha_ = rho.inner(vh); #ifndef __VHA_AUX /* add nucleus potential and contribution to Hartree energy */ @@ -340,7 +340,7 @@ inline void Potential::poisson(Periodic_function* rho, Periodic_function for (int ir = 0; ir < atom.num_mt_points(); ir++) { double r = atom.radial_grid(ir); hartree_potential_->f_mt(0, ir, ialoc) -= atom.zn() / r / y00; - srho[ir] = rho->f_mt(0, ir, ialoc); + srho[ir] = rho.f_mt(0, ir, ialoc); } evha_nuc -= atom.zn() * srho.interpolate().integrate(1) / y00; } diff --git a/src/Potential/xc.hpp b/src/Potential/xc.hpp index 13509ca25..e93dd1d7e 100644 --- a/src/Potential/xc.hpp +++ b/src/Potential/xc.hpp @@ -300,7 +300,7 @@ inline void Potential::xc_mt_magnetic(Radial_grid const& rgrid, } } -inline void Potential::xc_mt(Periodic_function* rho, +inline void Potential::xc_mt(Periodic_function& rho, std::array*, 3> magnetization, std::vector& xc_func, Periodic_function* vxc, @@ -316,7 +316,7 @@ inline void Potential::xc_mt(Periodic_function* rho, int nmtp = unit_cell_.atom(ia).num_mt_points(); /* backward transform density from Rlm to (theta, phi) */ - auto rho_tp = transform(sht_.get(), rho->f_mt(ialoc)); + auto rho_tp = transform(sht_.get(), rho.f_mt(ialoc)); /* backward transform magnetization from Rlm to (theta, phi) */ std::vector< Spheric_function > vecmagtp(ctx_.num_mag_dims()); @@ -395,34 +395,29 @@ inline void Potential::xc_mt(Periodic_function* rho, Spheric_function exc_tp(sht_->num_points(), rgrid); Spheric_function vxc_tp(sht_->num_points(), rgrid); - if (ctx_.num_spins() == 1) - { - xc_mt_nonmagnetic(rgrid, xc_func, rho->f_mt(ialoc), rho_tp, vxc_tp, exc_tp); - } - else - { + if (ctx_.num_spins() == 1) { + xc_mt_nonmagnetic(rgrid, xc_func, rho.f_mt(ialoc), rho_tp, vxc_tp, exc_tp); + } else { Spheric_function vxc_up_tp(sht_->num_points(), rgrid); Spheric_function vxc_dn_tp(sht_->num_points(), rgrid); xc_mt_magnetic(rgrid, xc_func, rho_up_lm, rho_up_tp, rho_dn_lm, rho_dn_tp, vxc_up_tp, vxc_dn_tp, exc_tp); - for (int ir = 0; ir < nmtp; ir++) - { - for (int itp = 0; itp < sht_->num_points(); itp++) - { + for (int ir = 0; ir < nmtp; ir++) { + for (int itp = 0; itp < sht_->num_points(); itp++) { /* align magnetic filed parallel to magnetization */ /* use vecmagtp as temporary vector */ double mag = rho_up_tp(itp, ir) - rho_dn_tp(itp, ir); - if (mag > 1e-8) - { + if (mag > 1e-8) { /* |Bxc| = 0.5 * (V_up - V_dn) */ double b = 0.5 * (vxc_up_tp(itp, ir) - vxc_dn_tp(itp, ir)); - for (int j = 0; j < ctx_.num_mag_dims(); j++) + for (int j = 0; j < ctx_.num_mag_dims(); j++) { vecmagtp[j](itp, ir) = b * vecmagtp[j](itp, ir) / mag; - } - else - { - for (int j = 0; j < ctx_.num_mag_dims(); j++) vecmagtp[j](itp, ir) = 0.0; + } + } else { + for (int j = 0; j < ctx_.num_mag_dims(); j++) { + vecmagtp[j](itp, ir) = 0.0; + } } /* Vxc = 0.5 * (V_up + V_dn) */ vxc_tp(itp, ir) = 0.5 * (vxc_up_tp(itp, ir) + vxc_dn_tp(itp, ir)); @@ -451,7 +446,7 @@ inline void Potential::xc_mt(Periodic_function* rho, } } -inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, +inline void Potential::xc_it_nonmagnetic(Periodic_function& rho__, std::vector& xc_func__, Periodic_function* vxc__, Periodic_function* exc__) @@ -472,9 +467,9 @@ inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, double rhomin = 0.0; for (int irloc = 0; irloc < spl_np.local_size(); irloc++) { int ir = spl_np[irloc]; - rhomin = std::min(rhomin, rho__->f_rg(ir)); - if (rho__->f_rg(ir) < 0.0) { - rho__->f_rg(ir) = 0.0; + rhomin = std::min(rhomin, rho__.f_rg(ir)); + if (rho__.f_rg(ir) < 0.0) { + rho__.f_rg(ir) = 0.0; } } if (rhomin < 0.0) { @@ -490,11 +485,11 @@ inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, if (is_gga) { /* use fft_transfrom of the base class (Smooth_periodic_function) */ - rho__->Smooth_periodic_function::fft_transform(-1); + rho__.Smooth_periodic_function::fft_transform(-1); /* generate pw coeffs of the gradient and laplacian */ - grad_rho = gradient(*rho__); - lapl_rho = laplacian(*rho__); + grad_rho = gradient(rho__); + lapl_rho = laplacian(rho__); /* gradient in real space */ for (int x: {0, 1, 2}) { @@ -534,7 +529,7 @@ inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, std::vector vxc_t(spl_np_t.local_size()); ixc.get_lda(spl_np_t.local_size(), - &rho__->f_rg(spl_np.global_offset() + spl_np_t.global_offset()), + &rho__.f_rg(spl_np.global_offset() + spl_np_t.global_offset()), &vxc_t[0], &exc_t[0]); @@ -551,7 +546,7 @@ inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, std::vector vsigma_t(spl_np_t.local_size()); ixc.get_gga(spl_np_t.local_size(), - &rho__->f_rg(spl_np.global_offset() + spl_np_t.global_offset()), + &rho__.f_rg(spl_np.global_offset() + spl_np_t.global_offset()), &grad_rho_grad_rho.f_rg(spl_np.global_offset() + spl_np_t.global_offset()), &vrho_t[0], &vsigma_t[0], @@ -599,7 +594,7 @@ inline void Potential::xc_it_nonmagnetic(Periodic_function* rho__, comm.allgather(&exc_tmp[0], &exc__->f_rg(0), spl_np.global_offset(), spl_np.local_size()); } -inline void Potential::xc_it_magnetic(Periodic_function* rho, +inline void Potential::xc_it_magnetic(Periodic_function& rho, std::array*, 3> magnetization, std::vector& xc_func, Periodic_function* vxc, @@ -630,16 +625,16 @@ inline void Potential::xc_it_magnetic(Periodic_function* rho, mag = std::sqrt(mag); /* remove numerical noise at high values of magnetization */ - mag = std::min(mag, rho->f_rg(ir)); + mag = std::min(mag, rho.f_rg(ir)); - rhomin = std::min(rhomin, rho->f_rg(ir)); - if (rho->f_rg(ir) < 0.0) { - rho->f_rg(ir) = 0.0; + rhomin = std::min(rhomin, rho.f_rg(ir)); + if (rho.f_rg(ir) < 0.0) { + rho.f_rg(ir) = 0.0; mag = 0.0; } - rho_up.f_rg(ir) = 0.5 * (rho->f_rg(ir) + mag); - rho_dn.f_rg(ir) = 0.5 * (rho->f_rg(ir) - mag); + rho_up.f_rg(ir) = 0.5 * (rho.f_rg(ir) + mag); + rho_dn.f_rg(ir) = 0.5 * (rho.f_rg(ir) - mag); } if (rhomin < 0.0) { @@ -835,7 +830,7 @@ inline void Potential::xc_it_magnetic(Periodic_function* rho, } } -inline void Potential::xc(Periodic_function* rho, +inline void Potential::xc(Periodic_function& rho, std::array*, 3> magnetization, Periodic_function* vxc, Periodic_function* bxc[3], diff --git a/src/density.h b/src/density.h index d505e1503..f331d6794 100644 --- a/src/density.h +++ b/src/density.h @@ -797,9 +797,9 @@ class Density //== fclose(fout); } - Periodic_function* rho() + Periodic_function& rho() { - return rho_.get(); + return *rho_; } Smooth_periodic_function& rho_pseudo_core() diff --git a/src/dft_ground_state.h b/src/dft_ground_state.h index 33725dc2c..e8968d98d 100644 --- a/src/dft_ground_state.h +++ b/src/dft_ground_state.h @@ -250,12 +250,12 @@ class DFT_ground_state double energy_veff() { - return density_.rho()->inner(potential_.effective_potential()); + return density_.rho().inner(potential_.effective_potential()); } double energy_vloc() { - return potential_.local_potential().inner(*density_.rho()); + return potential_.local_potential().inner(density_.rho()); } /// Full eigen-value sum (core + valence) @@ -553,7 +553,7 @@ inline int DFT_ground_state::find(double potential_tol, double energy_tol, int n density_.generate(kset_); /* symmetrize density and magnetization */ if (ctx_.use_symmetry()) { - symmetrize(density_.rho(), density_.magnetization(0), density_.magnetization(1), + symmetrize(&density_.rho(), density_.magnetization(0), density_.magnetization(1), density_.magnetization(2)); } /* set new tolerance of iterative solver */ @@ -646,7 +646,7 @@ inline void DFT_ground_state::print_info() std::vector mt_charge; double it_charge; - double total_charge = density_.rho()->integrate(mt_charge, it_charge); + double total_charge = density_.rho().integrate(mt_charge, it_charge); double total_mag[3]; std::vector mt_mag[3]; diff --git a/src/potential.h b/src/potential.h index 7d453e138..f35624113 100644 --- a/src/potential.h +++ b/src/potential.h @@ -181,7 +181,7 @@ class Potential void add_paw_Dij_to_atom_Dmtrx(); /// Compute MT part of the potential and MT multipole moments - inline void poisson_vmt(Periodic_function* rho__, + inline void poisson_vmt(Periodic_function& rho__, Periodic_function* vh__, mdarray& qmt__) { @@ -192,7 +192,7 @@ class Potential for (int ialoc = 0; ialoc < unit_cell_.spl_num_atoms().local_size(); ialoc++) { int ia = unit_cell_.spl_num_atoms(ialoc); - auto qmt = poisson_vmt(unit_cell_.atom(ia), rho__->f_mt(ialoc), + auto qmt = poisson_vmt(unit_cell_.atom(ia), rho__.f_mt(ialoc), const_cast&>(vh__->f_mt(ialoc))); SHT::convert(ctx_.lmax_rho(), &qmt[0], &qmt__(0, ia)); @@ -337,24 +337,24 @@ class Potential Spheric_function& vxc_dn_tp, Spheric_function& exc_tp); - inline void xc_mt(Periodic_function* rho, + inline void xc_mt(Periodic_function& rho, std::array*, 3> magnetization, std::vector& xc_func, Periodic_function* vxc, Periodic_function* bxc[3], Periodic_function* exc); - inline void xc_it_nonmagnetic(Periodic_function* rho, + inline void xc_it_nonmagnetic(Periodic_function& rho, std::vector& xc_func, Periodic_function* vxc, Periodic_function* exc); - inline void xc_it_magnetic(Periodic_function* rho, + inline void xc_it_magnetic(Periodic_function& rho, std::array*, 3> magnetization, - std::vector& xc_func, - Periodic_function* vxc, - Periodic_function* bxc[3], - Periodic_function* exc); + std::vector& xc_func, + Periodic_function* vxc, + Periodic_function* bxc[3], + Periodic_function* exc); inline void init(); @@ -755,7 +755,7 @@ class Potential * Y_{\ell m}^{*}({\bf \hat x'}) Y_{\ell m}(\hat {\bf x}) * \f] */ - inline void poisson(Periodic_function* rho, Periodic_function* vh); + inline void poisson(Periodic_function& rho, Periodic_function* vh); /// Generate XC potential and energy density /** In case of spin-unpolarized GGA the XC potential has the following expression: @@ -818,7 +818,7 @@ class Potential * V^{\downarrow}({\bf r}) &=& V_{xc}({\bf r}) - {\rm B}_{xc}({\bf r}) * \f} */ - void xc(Periodic_function* rho__, + void xc(Periodic_function& rho__, std::array*, 3> magnetization__, Periodic_function* vxc__, Periodic_function* bxc__[3], @@ -849,7 +849,7 @@ class Potential rhovc.add(density__.rho()); rhovc.add(density__.rho_pseudo_core()); /* construct XC potentials from rho + rho_core */ - xc(&rhovc, density__.magnetization(), xc_potential_, effective_magnetic_field_, xc_energy_density_); + xc(rhovc, density__.magnetization(), xc_potential_, effective_magnetic_field_, xc_energy_density_); } /* add XC potential to the effective potential */ effective_potential_->add(xc_potential_); @@ -1196,13 +1196,13 @@ class Potential /// Integral of \f$ \rho({\bf r}) V^{XC}({\bf r}) \f$. double energy_vxc(Density& density__) { - return density__.rho()->inner(xc_potential()); + return density__.rho().inner(xc_potential()); } /// Integral of \f$ \rho({\bf r}) \epsilon^{XC}({\bf r}) \f$. double energy_exc(Density& density__) { - double exc = density__.rho()->inner(xc_energy_density()); + double exc = density__.rho().inner(xc_energy_density()); if (!ctx_.full_potential()) { exc += density__.rho_pseudo_core().inner(*xc_energy_density()); } diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index 2cfeba849..e16d5bb05 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -1546,7 +1546,7 @@ void sirius_generate_rho_multipole_moments(ftn_int* lmmax__, std::vector tmp(lmmax); for (int lm = 0; lm < lmmax; lm++) { int l = l_by_lm[lm]; - auto s = density->rho()->f_mt(ialoc).component(lm); + auto s = density->rho().f_mt(ialoc).component(lm); tmp[lm] = s.integrate(l + 2); } sirius::SHT::convert(Utils::lmax_by_lmmax(lmmax), tmp.data(), &qmt(0, ia)); @@ -1571,7 +1571,7 @@ void sirius_generate_coulomb_potential_mt(ftn_int* ia__, void sirius_generate_coulomb_potential(ftn_double* vclmt__, ftn_double* vclit__) { - density->rho()->fft_transform(-1); + density->rho().fft_transform(-1); potential->poisson(density->rho(), potential->hartree_potential()); potential->hartree_potential()->copy_to_global_ptr(vclmt__, vclit__); } @@ -2163,7 +2163,7 @@ void sirius_set_atom_type_vloc(char const* label__, void sirius_symmetrize_density() { - dft_ground_state->symmetrize(density->rho(), density->magnetization(0), density->magnetization(1), density->magnetization(2)); + dft_ground_state->symmetrize(&density->rho(), density->magnetization(0), density->magnetization(1), density->magnetization(2)); } void sirius_get_gvec_index(int32_t* gvec__, int32_t* ig__) @@ -2964,8 +2964,8 @@ void sirius_set_pw_coeffs(ftn_char label__, // TODO: check if FFT transformation is necessary if (label == "rho") { - density->rho()->scatter_f_pw(v); - density->rho()->fft_transform(1); + density->rho().scatter_f_pw(v); + density->rho().fft_transform(1); } else if (label == "veff") { potential->effective_potential()->scatter_f_pw(v); potential->effective_potential()->fft_transform(1); @@ -3020,7 +3020,7 @@ void sirius_get_pw_coeffs(ftn_char label__, mdarray gvec(gvl__, 3, *ngv__); std::map*> func = { - {"rho", density->rho()}, + {"rho", &density->rho()}, {"magz", density->magnetization(0)}, {"magx", density->magnetization(1)}, {"magy", density->magnetization(2)}, From d910480ed767777a4b417fd3960ae5cce4150298 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 8 Aug 2017 10:10:19 +0200 Subject: [PATCH 17/74] plot beta --- apps/upf/plot_uspp.py | 24 +++++++++++++++--------- 1 file changed, 15 insertions(+), 9 deletions(-) diff --git a/apps/upf/plot_uspp.py b/apps/upf/plot_uspp.py index b5dcc2598..fb872e022 100644 --- a/apps/upf/plot_uspp.py +++ b/apps/upf/plot_uspp.py @@ -11,23 +11,29 @@ fin.close() rgrid = jin['pseudo_potential']['radial_grid'] +print("number of radial grid points: %i"%len(rgrid)) + z = jin['pseudo_potential']['header']['z_valence'] -vloc = jin['pseudo_potential']['local_potential'] -ir0=0 -for i in range(len(rgrid)): - vloc[i] = (vloc[i] * rgrid[i] + z) * rgrid[i] - if rgrid[i] < 10: ir0 = i +#vloc = jin['pseudo_potential']['local_potential'] +#ir0=0 +#for i in range(len(rgrid)): +# vloc[i] = (vloc[i] * rgrid[i] + z) * rgrid[i] +# if rgrid[i] < 10: ir0 = i + -#for b in jin['pseudo_potential']['beta_projectors']: +for b in jin['pseudo_potential']['beta_projectors']: + np = len(b['radial_function']) + print("number of data points: %i"%np) #for b in jin['pseudo_potential']['atomic_wave_functions']: -# plt.plot(rgrid[0:len(b['radial_function'])], b['radial_function'], "-", linewidth = 2.0) + #plt.plot(rgrid[0:len(b['radial_function'])], b['radial_function'], "-", linewidth = 2.0) + plt.plot(rgrid[0:np], b['radial_function'][0:np], "-", linewidth = 2.0) #plt.plot(rgrid, jin['pseudo_potential']['core_charge_density'], '-', linewidth=2.0) #plt.plot(rgrid, jin['pseudo_potential']['total_charge_density'], '-', linewidth=2.0) -plt.plot(rgrid[ir0:], vloc[ir0:], '-', linewidth=2.0) +#plt.plot(rgrid[ir0:], vloc[ir0:], '-', linewidth=2.0) plt.grid(which = "major", axis = "both") -plt.xlim(xmax=rgrid[-1]) +#plt.xlim(xmax=rgrid[-1]) fname = os.path.splitext(os.path.basename(sys.argv[1]))[0] plt.savefig(fname+".pdf", format="pdf") From d75abff3bebe8471eec883d10636ecc565e4a4f2 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 8 Aug 2017 11:30:25 +0200 Subject: [PATCH 18/74] change from pointer to reference --- src/density.h | 6 +++--- src/dft_ground_state.h | 10 +++++----- src/sirius_api.cpp | 20 ++++++++++---------- 3 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/density.h b/src/density.h index f331d6794..8cb66dcf0 100644 --- a/src/density.h +++ b/src/density.h @@ -173,7 +173,7 @@ class Density * In the case of pseudopotential this is the valence charge density. */ std::unique_ptr> rho_{nullptr}; - /// Magnetization + /// Magnetization. std::array>, 3> magnetization_; /// Alias for density and magnetization. @@ -812,9 +812,9 @@ class Density return {magnetization_[0].get(), magnetization_[1].get(), magnetization_[2].get()}; } - Periodic_function* magnetization(int i) + Periodic_function& magnetization(int i) { - return magnetization_[i].get(); + return *(magnetization_[i]); } Spheric_function const& density_mt(int ialoc) const diff --git a/src/dft_ground_state.h b/src/dft_ground_state.h index e8968d98d..524cfb310 100644 --- a/src/dft_ground_state.h +++ b/src/dft_ground_state.h @@ -157,7 +157,7 @@ class DFT_ground_state if (a <= R) { for (int j = 0; j < ctx_.num_mag_dims(); j++) { - mmom(j, ia) += density_.magnetization(j)->f_rg(ir); + mmom(j, ia) += density_.magnetization(j).f_rg(ir); } } } @@ -243,7 +243,7 @@ class DFT_ground_state { double ebxc{0}; for (int j = 0; j < ctx_.num_mag_dims(); j++) { - ebxc += density_.magnetization(j)->inner(potential_.effective_magnetic_field(j)); + ebxc += density_.magnetization(j).inner(potential_.effective_magnetic_field(j)); } return ebxc; } @@ -553,8 +553,8 @@ inline int DFT_ground_state::find(double potential_tol, double energy_tol, int n density_.generate(kset_); /* symmetrize density and magnetization */ if (ctx_.use_symmetry()) { - symmetrize(&density_.rho(), density_.magnetization(0), density_.magnetization(1), - density_.magnetization(2)); + symmetrize(&density_.rho(), &density_.magnetization(0), &density_.magnetization(1), + &density_.magnetization(2)); } /* set new tolerance of iterative solver */ if (!ctx_.full_potential()) { @@ -652,7 +652,7 @@ inline void DFT_ground_state::print_info() std::vector mt_mag[3]; double it_mag[3]; for (int j = 0; j < ctx_.num_mag_dims(); j++) { - total_mag[j] = density_.magnetization(j)->integrate(mt_mag[j], it_mag[j]); + total_mag[j] = density_.magnetization(j).integrate(mt_mag[j], it_mag[j]); } mdarray mmom; diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index e16d5bb05..af8d94cec 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -2163,7 +2163,7 @@ void sirius_set_atom_type_vloc(char const* label__, void sirius_symmetrize_density() { - dft_ground_state->symmetrize(&density->rho(), density->magnetization(0), density->magnetization(1), density->magnetization(2)); + dft_ground_state->symmetrize(&density->rho(), &density->magnetization(0), &density->magnetization(1), &density->magnetization(2)); } void sirius_get_gvec_index(int32_t* gvec__, int32_t* ig__) @@ -2982,14 +2982,14 @@ void sirius_set_pw_coeffs(ftn_char label__, potential->xc_potential()->scatter_f_pw(v); potential->xc_potential()->fft_transform(1); } else if (label == "magz") { - density->magnetization(0)->scatter_f_pw(v); - density->magnetization(0)->fft_transform(1); + density->magnetization(0).scatter_f_pw(v); + density->magnetization(0).fft_transform(1); } else if (label == "magx") { - density->magnetization(1)->scatter_f_pw(v); - density->magnetization(1)->fft_transform(1); + density->magnetization(1).scatter_f_pw(v); + density->magnetization(1).fft_transform(1); } else if (label == "magy") { - density->magnetization(2)->scatter_f_pw(v); - density->magnetization(2)->fft_transform(1); + density->magnetization(2).scatter_f_pw(v); + density->magnetization(2).fft_transform(1); } else if (label == "vloc") { potential->local_potential().scatter_f_pw(v); potential->local_potential().fft_transform(1); @@ -3021,9 +3021,9 @@ void sirius_get_pw_coeffs(ftn_char label__, std::map*> func = { {"rho", &density->rho()}, - {"magz", density->magnetization(0)}, - {"magx", density->magnetization(1)}, - {"magy", density->magnetization(2)}, + {"magz", &density->magnetization(0)}, + {"magx", &density->magnetization(1)}, + {"magy", &density->magnetization(2)}, {"veff", potential->effective_potential()}, {"vloc", &potential->local_potential()}, {"rhoc", &density->rho_pseudo_core()} From cbf571150811d93136b1aebc9f0472e87290e5f4 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Tue, 8 Aug 2017 13:49:32 +0200 Subject: [PATCH 19/74] non-collinear forces is ready. Need more tests --- src/Geometry/forces.h | 3 + src/Geometry/non_local_functor.h | 338 ++++++++++++++++++++++++------- 2 files changed, 264 insertions(+), 77 deletions(-) diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index bda7fecb4..d6d0ea055 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -568,6 +568,9 @@ class Forces_PS std::cout << "===== Forces: non-local contribution from Beta-projectors =====" << std::endl; print_forces(nonlocal_forces()); + std::cout << "===== Forces: non-local+us =====" << std::endl; + print_forces(us_nl_forces()); + std::cout << "===== Forces: local contribution from local potential=====" << std::endl; print_forces(local_forces()); diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 1b482a78f..50c139959 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -53,81 +53,95 @@ class Non_local_functor /* generate chunk for inner product of beta */ bp.generate(icnk); - for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - double spin_factor = (ispn == 0 ? 1.0 : -1.0); - - /* total number of occupied bands for this spin */ - int nbnd = kpoint__.num_occupied_bands(ispn); - - /* inner product of beta and WF */ - auto bp_phi_chunk = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); - - for (int x = 0; x < N; x++) { - /* generate chunk for inner product of beta gradient */ - bp_base_.generate(icnk, x); - - /* inner product of beta gradient and WF */ - auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); - - splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); - - int nbnd_loc = spl_nbnd.local_size(); - - int bnd_offset = spl_nbnd.global_offset(); - - #pragma omp parallel for - for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { - int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); - int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); - int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); - int iat = unit_cell.atom(ia).type_id(); - - // TODO store this to array before (for speed optimization) - auto D_aug_mtrx = [&](int i, int j, int ibnd) - { - double dij = 0.0; - - switch (ctx_.num_spins()) - { - case 1: - dij = unit_cell.atom(ia).d_mtrx(i, j, 0); - break; - - case 2: - dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); - break; - - default: - TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); - break; - } - - if (unit_cell.atom(ia).type().pp_desc().augment) { - dij -= kpoint__.band_energy(ibnd + ispn * ctx_.num_fv_states()) * ctx_.augmentation_op(iat).q_mtrx(i, j); - } - - return dij; - }; - - /* iterate over mpi-distributed bands */ - for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { - int ibnd = spl_nbnd[ibnd_loc]; + // store for spin up and down + std::vector> beta_phi_chunks(2); - for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { - for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { - /* calculate scalar part of the forces */ - double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + ispn * ctx_.num_fv_states()) * - kpoint__.weight() * D_aug_mtrx(ibf, jbf, ibnd) * - std::conj(bp_phi_chunk(offs + jbf, ibnd)); + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + int nbnd = kpoint__.num_occupied_bands(ispn); + beta_phi_chunks.push_back( std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ) ); + } - /* multiply scalar part by gradient components */ - collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); - } - } - } - } - } - } +// /* total number of occupied bands for this spin */ +// int nbnd = kpoint__.num_occupied_bands(ispn); +// +// /* inner product of beta and WF */ +// auto bp_phi_chunk = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); + + for (int x = 0; x < N; x++) { + /* generate chunk for inner product of beta gradient */ + bp_base_.generate(icnk, x); + + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + double spin_factor = (ispn == 0 ? 1.0 : -1.0); + int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; + + int nbnd = kpoint__.num_occupied_bands(ispn); + /* inner product of beta gradient and WF */ + auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); + beta_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); + + //for (int i=0; i < 10; i++) std::cout << beta_phi_chunks[ispn][i] << " "; + + splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); + + int nbnd_loc = spl_nbnd.local_size(); + + int bnd_offset = spl_nbnd.global_offset(); + + #pragma omp parallel for + for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { + int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); + int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); + int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); + int iat = unit_cell.atom(ia).type_id(); + + // TODO store this to array before (for speed optimization) + auto D_aug_mtrx = [&](int i, int j, int ibnd) + { + double dij = 0.0; + + switch (ctx_.num_spins()) + { + case 1: + dij = unit_cell.atom(ia).d_mtrx(i, j, 0); + break; + + case 2: + dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); + break; + + default: + TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); + break; + } + + if (unit_cell.atom(ia).type().pp_desc().augment) { + dij -= kpoint__.band_energy(ibnd + spin_bnd_offset) * ctx_.augmentation_op(iat).q_mtrx(i, j); + } + + return dij; + }; + + + for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { + for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { + + /* iterate over mpi-distributed bands */ + for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { + int ibnd = spl_nbnd[ibnd_loc]; + /* calculate scalar part of the forces */ + double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * + kpoint__.weight() * D_aug_mtrx(ibf, jbf, ibnd) * + std::conj(beta_phi_chunks[ispn](offs + jbf, ibnd)); + + /* multiply scalar part by gradient components */ + collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); + } + } + } + } + } + } } bp.dismiss(); @@ -138,6 +152,7 @@ class Non_local_functor /// collect summation result in an array void add_k_point_contribution_nc(K_point& kpoint__, mdarray& collect_res__) { + std::cout<<" non collinear version of non local forces "< for spin up and down - matrix bp_phi_chunks[2]; + matrix beta_phi_chunks[2]; for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ int nbnd = kpoint__.num_occupied_bands(ispn); - bp_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); + auto beta_phi_tmp = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); + beta_phi_chunks[ispn] = matrix(beta_phi_tmp.size(0), beta_phi_tmp.size(1)) ; + beta_phi_tmp >> beta_phi_chunks[ispn]; } for (int x = 0; x < N; x++) { @@ -168,6 +185,7 @@ class Non_local_functor for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; int spin_factor = (ispn == 0 ? 1 : -1); + //std::cout<& collect_res__) +// { +// Unit_cell& unit_cell = ctx_.unit_cell(); +// +// Beta_projectors& bp = kpoint__.beta_projectors(); +// +// auto& bp_chunks = bp.beta_projector_chunks(); +// +// double main_two_factor = -2.0; +// +// bp_base_.prepare(); +// bp.prepare(); +// +// for (int icnk = 0; icnk < bp_chunks.num_chunks(); icnk++) { +// /* generate chunk for inner product of beta */ +// bp.generate(icnk); +// +// auto calc_for_chunk = [&](bool is_spin_diag) +// { +// int is_diag_coef = is_spin_diag ? 0 : -1; +// +// for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { +// +// int nbnd = kpoint__.num_occupied_bands(ispn); +// +// int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; +// +// int spin_factor = (ispn == 0 ? 1 : -1); +// +// auto& beta_phi_chunk = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); +// +// for (int x = 0; x < N; x++) { +// /* generate chunk for inner product of beta gradient */ +// bp_base_.generate(icnk, x); +// +// +// int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispin1 * ctx_.num_fv_states() : 0 ; +// int spin_factor = (ispin1 == 0 ? 1 : -1); +// +// //std::cout<(icnk, kpoint__.spinor_wave_functions(ispin2), 0, +// kpoint__.num_occupied_bands(ispin2)); +// +// splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); +// +// int nbnd_loc = spl_nbnd.local_size(); +// +// int bnd_offset = spl_nbnd.global_offset(); +// +// #pragma omp parallel for +// for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { +// int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); +// int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); +// int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); +// int iat = unit_cell.atom(ia).type_id(); +// +// /* helper lambda to calculate for sum loop over bands for different beta_phi and dij combinations*/ +// auto for_bnd = [&](int ibf, int jbf, double_complex dij, double_complex qij, matrix& beta_phi_chunk) +// { +// for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { +// int ibnd = spl_nbnd[ibnd_loc]; +// /* gather everything */ +// double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * +// std::conj(beta_phi_chunk(offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * +// (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); +// +// /* get real part and add to the result array*/ +// collect_res__(x, ia) += scalar_part.real(); +// } +// }; +// +// for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { +// for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { +// +// /* Qij exists only in the case of ultrasoft/PAW */ +// double qij = unit_cell.atom(ia).type().pp_desc().augment ? ctx_.augmentation_op(iat).q_mtrx(ibf, jbf) : 0.0; +// double_complex dij = 0.0; +// +// /* get non-magnetic or collinear spin parts of dij*/ +// switch (ctx_.num_spins()) +// { +// case 1: +// dij = unit_cell.atom(ia).d_mtrx(ibf, jbf, 0); +// break; +// +// case 2: +// /* Dij(00) = dij + dij_Z ; Dij(11) = dij - dij_Z*/ +// dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 1)); +// break; +// +// default: +// TERMINATE("Error in non_local_functor, D_aug_mtrx. "); +// break; +// } +// +// /* add non-magnetic or diagonal spin components ( or collinear part) */ +// //for_bnd(ibf, jbf, dij, double_complex(qij, 0.0), beta_phi_chunks[ispn] ); +// for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { +// int ibnd = spl_nbnd[ibnd_loc]; +// /* gather everything */ +// double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * +// std::conj(beta_phi_chunks[ispn](offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * +// (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); +// +// /* get real part and add to the result array*/ +// collect_res__(x, ia) += scalar_part.real(); +// } +// +// /* for non-collinear case*/ +// if (ctx_.num_mag_dims() == 3) { +// /* Dij(10) = dij_X + i dij_Y ; Dij(01) = dij_X - i dij_Y */ +// dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 2) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 3)); +// /* add non-diagonal spin components*/ +// for_bnd(ibf, jbf, dij, double_complex(0.0, 0.0), beta_phi_chunks[ispn + spin_factor] ); +// } +// +// +// // /* iterate over mpi-distributed bands */ +// // for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { +// // int ibnd = spl_nbnd[ibnd_loc]; +// // /* calculate scalar part of the forces */ +// // double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * +// // (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij) * std::conj(bp_phi_chunk(offs + jbf, ibnd)); +// // +// // /* multiply scalar part by gradient components */ +// // collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); +// // } +// } +// } +// } +// } +// } +// +// }; +// +// // store for spin up and down +// matrix beta_phi_chunks[2]; +// +// for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ +// int nbnd = kpoint__.num_occupied_bands(ispn); +// beta_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); +// } +// +// +// } +// +// bp.dismiss(); +// bp_base_.dismiss(); +// } + }; } From d955f297a5e8324895b5db62e2a91607e5ceef4a Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Tue, 8 Aug 2017 13:55:56 +0200 Subject: [PATCH 20/74] non-collinear non local stress and some fixes --- src/Geometry/forces.h | 2 +- src/Geometry/non_local_functor.h | 296 +------------------------------ src/Geometry/stress.h | 9 +- 3 files changed, 3 insertions(+), 304 deletions(-) diff --git a/src/Geometry/forces.h b/src/Geometry/forces.h index d6d0ea055..b3e213cd3 100644 --- a/src/Geometry/forces.h +++ b/src/Geometry/forces.h @@ -59,7 +59,7 @@ class Forces_PS Non_local_functor nlf(ctx_, bp_grad); - nlf.add_k_point_contribution_nc(kpoint, forces); + nlf.add_k_point_contribution(kpoint, forces); #ifdef __GPU if (ctx_.processing_unit() == GPU && !keep_wf_on_gpu) { diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 50c139959..c9072d156 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -49,121 +49,6 @@ class Non_local_functor bp_base_.prepare(); bp.prepare(); - for (int icnk = 0; icnk < bp_chunks.num_chunks(); icnk++) { - /* generate chunk for inner product of beta */ - bp.generate(icnk); - - // store for spin up and down - std::vector> beta_phi_chunks(2); - - for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - int nbnd = kpoint__.num_occupied_bands(ispn); - beta_phi_chunks.push_back( std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ) ); - } - -// /* total number of occupied bands for this spin */ -// int nbnd = kpoint__.num_occupied_bands(ispn); -// -// /* inner product of beta and WF */ -// auto bp_phi_chunk = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); - - for (int x = 0; x < N; x++) { - /* generate chunk for inner product of beta gradient */ - bp_base_.generate(icnk, x); - - for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - double spin_factor = (ispn == 0 ? 1.0 : -1.0); - int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; - - int nbnd = kpoint__.num_occupied_bands(ispn); - /* inner product of beta gradient and WF */ - auto bp_base_phi_chunk = bp_base_.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); - beta_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); - - //for (int i=0; i < 10; i++) std::cout << beta_phi_chunks[ispn][i] << " "; - - splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); - - int nbnd_loc = spl_nbnd.local_size(); - - int bnd_offset = spl_nbnd.global_offset(); - - #pragma omp parallel for - for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { - int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); - int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); - int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); - int iat = unit_cell.atom(ia).type_id(); - - // TODO store this to array before (for speed optimization) - auto D_aug_mtrx = [&](int i, int j, int ibnd) - { - double dij = 0.0; - - switch (ctx_.num_spins()) - { - case 1: - dij = unit_cell.atom(ia).d_mtrx(i, j, 0); - break; - - case 2: - dij = (unit_cell.atom(ia).d_mtrx(i, j, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(i, j, 1)); - break; - - default: - TERMINATE("Error in calc_ultrasoft_forces: Non-collinear not implemented"); - break; - } - - if (unit_cell.atom(ia).type().pp_desc().augment) { - dij -= kpoint__.band_energy(ibnd + spin_bnd_offset) * ctx_.augmentation_op(iat).q_mtrx(i, j); - } - - return dij; - }; - - - for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { - for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { - - /* iterate over mpi-distributed bands */ - for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { - int ibnd = spl_nbnd[ibnd_loc]; - /* calculate scalar part of the forces */ - double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * - kpoint__.weight() * D_aug_mtrx(ibf, jbf, ibnd) * - std::conj(beta_phi_chunks[ispn](offs + jbf, ibnd)); - - /* multiply scalar part by gradient components */ - collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); - } - } - } - } - } - } - } - - bp.dismiss(); - bp_base_.dismiss(); - } - - - /// collect summation result in an array - void add_k_point_contribution_nc(K_point& kpoint__, mdarray& collect_res__) - { - std::cout<<" non collinear version of non local forces "<& collect_res__) -// { -// Unit_cell& unit_cell = ctx_.unit_cell(); -// -// Beta_projectors& bp = kpoint__.beta_projectors(); -// -// auto& bp_chunks = bp.beta_projector_chunks(); -// -// double main_two_factor = -2.0; -// -// bp_base_.prepare(); -// bp.prepare(); -// -// for (int icnk = 0; icnk < bp_chunks.num_chunks(); icnk++) { -// /* generate chunk for inner product of beta */ -// bp.generate(icnk); -// -// auto calc_for_chunk = [&](bool is_spin_diag) -// { -// int is_diag_coef = is_spin_diag ? 0 : -1; -// -// for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { -// -// int nbnd = kpoint__.num_occupied_bands(ispn); -// -// int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispn * ctx_.num_fv_states() : 0 ; -// -// int spin_factor = (ispn == 0 ? 1 : -1); -// -// auto& beta_phi_chunk = bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd); -// -// for (int x = 0; x < N; x++) { -// /* generate chunk for inner product of beta gradient */ -// bp_base_.generate(icnk, x); -// -// -// int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispin1 * ctx_.num_fv_states() : 0 ; -// int spin_factor = (ispin1 == 0 ? 1 : -1); -// -// //std::cout<(icnk, kpoint__.spinor_wave_functions(ispin2), 0, -// kpoint__.num_occupied_bands(ispin2)); -// -// splindex spl_nbnd(nbnd, kpoint__.comm().size(), kpoint__.comm().rank()); -// -// int nbnd_loc = spl_nbnd.local_size(); -// -// int bnd_offset = spl_nbnd.global_offset(); -// -// #pragma omp parallel for -// for (int ia_chunk = 0; ia_chunk < bp_chunks(icnk).num_atoms_; ia_chunk++) { -// int ia = bp_chunks(icnk).desc_(beta_desc_idx::ia, ia_chunk); -// int offs = bp_chunks(icnk).desc_(beta_desc_idx::offset, ia_chunk); -// int nbf = bp_chunks(icnk).desc_(beta_desc_idx::nbf, ia_chunk); -// int iat = unit_cell.atom(ia).type_id(); -// -// /* helper lambda to calculate for sum loop over bands for different beta_phi and dij combinations*/ -// auto for_bnd = [&](int ibf, int jbf, double_complex dij, double_complex qij, matrix& beta_phi_chunk) -// { -// for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { -// int ibnd = spl_nbnd[ibnd_loc]; -// /* gather everything */ -// double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * -// std::conj(beta_phi_chunk(offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * -// (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); -// -// /* get real part and add to the result array*/ -// collect_res__(x, ia) += scalar_part.real(); -// } -// }; -// -// for (int ibf = 0; ibf < unit_cell.atom(ia).type().mt_lo_basis_size(); ibf++) { -// for (int jbf = 0; jbf < unit_cell.atom(ia).type().mt_lo_basis_size(); jbf++) { -// -// /* Qij exists only in the case of ultrasoft/PAW */ -// double qij = unit_cell.atom(ia).type().pp_desc().augment ? ctx_.augmentation_op(iat).q_mtrx(ibf, jbf) : 0.0; -// double_complex dij = 0.0; -// -// /* get non-magnetic or collinear spin parts of dij*/ -// switch (ctx_.num_spins()) -// { -// case 1: -// dij = unit_cell.atom(ia).d_mtrx(ibf, jbf, 0); -// break; -// -// case 2: -// /* Dij(00) = dij + dij_Z ; Dij(11) = dij - dij_Z*/ -// dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 1)); -// break; -// -// default: -// TERMINATE("Error in non_local_functor, D_aug_mtrx. "); -// break; -// } -// -// /* add non-magnetic or diagonal spin components ( or collinear part) */ -// //for_bnd(ibf, jbf, dij, double_complex(qij, 0.0), beta_phi_chunks[ispn] ); -// for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { -// int ibnd = spl_nbnd[ibnd_loc]; -// /* gather everything */ -// double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * -// std::conj(beta_phi_chunks[ispn](offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * -// (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); -// -// /* get real part and add to the result array*/ -// collect_res__(x, ia) += scalar_part.real(); -// } -// -// /* for non-collinear case*/ -// if (ctx_.num_mag_dims() == 3) { -// /* Dij(10) = dij_X + i dij_Y ; Dij(01) = dij_X - i dij_Y */ -// dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 2) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 3)); -// /* add non-diagonal spin components*/ -// for_bnd(ibf, jbf, dij, double_complex(0.0, 0.0), beta_phi_chunks[ispn + spin_factor] ); -// } -// -// -// // /* iterate over mpi-distributed bands */ -// // for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { -// // int ibnd = spl_nbnd[ibnd_loc]; -// // /* calculate scalar part of the forces */ -// // double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * -// // (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij) * std::conj(bp_phi_chunk(offs + jbf, ibnd)); -// // -// // /* multiply scalar part by gradient components */ -// // collect_res__(x, ia) += (scalar_part * bp_base_phi_chunk(offs + ibf, ibnd)).real(); -// // } -// } -// } -// } -// } -// } -// -// }; -// -// // store for spin up and down -// matrix beta_phi_chunks[2]; -// -// for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ -// int nbnd = kpoint__.num_occupied_bands(ispn); -// beta_phi_chunks[ispn] = std::move( bp.inner(icnk, kpoint__.spinor_wave_functions(ispn), 0, nbnd) ); -// } -// -// -// } -// -// bp.dismiss(); -// bp_base_.dismiss(); -// } - }; } diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index eaf10b998..f6c024e92 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -675,9 +675,6 @@ class Stress { sddk::timer t2("sirius::Stress|us|prepare"); int igloc0{0}; if (ctx_.comm().rank() == 0) { - // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - // q_tmp(i, 0) = q_tmp(i, 1) = 0; - // } for (int ia = 0; ia < atom_type.num_atoms(); ia++) { v_tmp(ia, 0) = v_tmp(ia, 1) = 0; } @@ -688,11 +685,7 @@ class Stress { int ig = ctx_.gvec().offset() + igloc; auto gvc = ctx_.gvec().gvec_cart(ig); double g = gvc.length(); - // for (int i = 0; i < nbf * (nbf + 1) / 2; i++) { - // auto z = double_complex(q_deriv.q_pw(i, 2 * igloc), q_deriv.q_pw(i, 2 * igloc + 1)) * (-gvc[mu] / g); - // q_tmp(i, 2 * igloc) = z.real(); - // q_tmp(i, 2 * igloc + 1) = z.imag(); - // } + for (int ia = 0; ia < atom_type.num_atoms(); ia++) { //auto z = phase_factors(ia, igloc) * std::conj(potential_.effective_potential()->f_pw_local(igloc)); auto z = phase_factors(ia, igloc) * vfield_eff[ispin]->f_pw_local(igloc) * (-gvc[mu] / g); From a20557d701934a42ea914b2f5794be5a0d15e92e Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Tue, 8 Aug 2017 18:59:12 +0200 Subject: [PATCH 21/74] ffix --- src/Geometry/non_local_functor.h | 2 +- src/Geometry/stress.h | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index c9072d156..5a7da1f18 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -134,7 +134,7 @@ class Non_local_functor /* for non-collinear case*/ if (ctx_.num_mag_dims() == 3) { /* Dij(10) = dij_X + i dij_Y ; Dij(01) = dij_X - i dij_Y */ - dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 2) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 3)); + dij = double_complex( unit_cell.atom(ia).d_mtrx(ibf, jbf, 2), spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 3)); /* add non-diagonal spin components*/ for_bnd(ibf, jbf, dij, double_complex(0.0, 0.0), beta_phi_chunks[ispn + spin_factor] ); } diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index f6c024e92..e40d2e8b0 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -585,7 +585,6 @@ class Stress { for (auto e: idx) { stress_nonloc_(e[0], e[1]) = stress_nonloc_(e[1], e[0]) = 0.5 * (stress_nonloc_(e[0], e[1]) + stress_nonloc_(e[1], e[0])); } - } /// Contribution to the stress tensor from the augmentation operator. From 78f6416a9c44977d23ae250f2fa88bc50c5d3b5e Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Tue, 8 Aug 2017 20:02:19 +0200 Subject: [PATCH 22/74] kinetic non-collinear stress is ready --- src/Geometry/stress.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index e40d2e8b0..4051a5a0c 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -133,8 +133,9 @@ class Stress { double d{0}; for (int ispin = 0; ispin < ctx_.num_spins(); ispin++ ) { - for (int i = 0; i < ctx_.num_fv_states(); i++) { - double f = kp->band_occupancy( i + ispin * ctx_.num_fv_states()); + int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispin * ctx_.num_fv_states() : 0; + for (int i = 0; i < (ctx_.num_mag_dims() == 1 ? ctx_.num_fv_states() : ctx_.num_bands() ); i++) { + double f = kp->band_occupancy( i + spin_bnd_offset ); if (f > 1e-12) { auto z = kp->spinor_wave_functions(ispin).pw_coeffs().prime(igloc, i); d += f * (std::pow(z.real(), 2) + std::pow(z.imag(), 2)); From dc68118ee8bcacc690fb0baba80526c8676bfff6 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 09:05:59 +0200 Subject: [PATCH 23/74] cleanup --- src/Band/diagonalize.hpp | 4 +- src/SDDK/wf_inner.hpp | 14 +++++ src/band.h | 100 +++++---------------------------- src/sirius_api.cpp | 1 - src/smooth_periodic_function.h | 10 ++-- 5 files changed, 36 insertions(+), 93 deletions(-) diff --git a/src/Band/diagonalize.hpp b/src/Band/diagonalize.hpp index 91819c709..0e04a67e6 100644 --- a/src/Band/diagonalize.hpp +++ b/src/Band/diagonalize.hpp @@ -346,7 +346,7 @@ inline void Band::get_singular_components(K_point* kp__) const /* setup eigen-value problem * N is the number of previous basis functions * n is the number of new basis functions */ - set_subspace_mtrx(N, n, phi, ophi, ovlp, ovlp_old); + set_subspace_mtrx(1, N, n, phi, ophi, ovlp, ovlp_old); /* increase size of the variation space */ N += n; @@ -555,7 +555,7 @@ inline void Band::diag_fv_full_potential_davidson(K_point* kp) const /* setup eigen-value problem * N is the number of previous basis functions * n is the number of new basis functions */ - set_subspace_mtrx(N, n, phi, hphi, hmlt, hmlt_old); + set_subspace_mtrx(1, N, n, phi, hphi, hmlt, hmlt_old); /* increase size of the variation space */ N += n; diff --git a/src/SDDK/wf_inner.hpp b/src/SDDK/wf_inner.hpp index 6a06feccc..a0cf1fa0b 100644 --- a/src/SDDK/wf_inner.hpp +++ b/src/SDDK/wf_inner.hpp @@ -333,6 +333,20 @@ inline void inner(wave_functions& bra__, } } } +template +inline void inner(int num_sc__, + wave_functions& bra__, + int i0__, + int m__, + wave_functions& ket__, + int j0__, + int n__, + dmatrix& result__, + int irow0__, + int jcol0__) +{ + inner(bra__, i0__, m__, ket__, j0__, n__, 0.0, result__, irow0__, jcol0__); +} template inline void inner(int num_sc__, diff --git a/src/band.h b/src/band.h index caa9a193b..ac26726a1 100644 --- a/src/band.h +++ b/src/band.h @@ -245,88 +245,17 @@ class Band mdarray& h_diag__, mdarray& o_diag__) const; - /// Setup the Hermitian subspace matrix. /** Compute \f$ O_{ii'} = \langle \phi_i | \hat O | \phi_{i'} \rangle \f$ operator matrix * for the subspace spanned by the wave-functions \f$ \phi_i \f$. The matrix is always returned * in the CPU pointer because most of the standard math libraries start from the CPU. */ - template - inline void set_subspace_mtrx(int N__, - int n__, - wave_functions& phi__, - wave_functions& op_phi__, - dmatrix& mtrx__, - dmatrix& mtrx_old__) const - { - PROFILE("sirius::Band::set_subspace_mtrx"); - - assert(n__ != 0); - if (mtrx_old__.size()) { - assert(&mtrx__.blacs_grid() == &mtrx_old__.blacs_grid()); - } - - /* copy old N x N distributed matrix */ - if (N__ > 0) { - splindex spl_row(N__, mtrx__.blacs_grid().num_ranks_row(), mtrx__.blacs_grid().rank_row(), mtrx__.bs_row()); - splindex spl_col(N__, mtrx__.blacs_grid().num_ranks_col(), mtrx__.blacs_grid().rank_col(), mtrx__.bs_col()); - - #pragma omp parallel for - for (int i = 0; i < spl_col.local_size(); i++) { - std::memcpy(&mtrx__(0, i), &mtrx_old__(0, i), spl_row.local_size() * sizeof(T)); - } - } - - /* <{phi,phi_new}|Op|phi_new> */ - inner(phi__, 0, N__ + n__, op_phi__, N__, n__, 0.0, mtrx__, 0, N__); - - /* restore lower part */ - if (N__ > 0) { - if (mtrx__.blacs_grid().comm().size() == 1) { - #pragma omp parallel for - for (int i = 0; i < N__; i++) { - for (int j = N__; j < N__ + n__; j++) { - mtrx__(j, i) = std::conj(mtrx__(i, j)); - } - } - } else { - linalg::tranc(n__, N__, mtrx__, 0, N__, mtrx__, N__, 0); - } - } - - if (ctx_.control().print_checksum_) { - splindex spl_row(N__ + n__, mtrx__.blacs_grid().num_ranks_row(), mtrx__.blacs_grid().rank_row(), mtrx__.bs_row()); - splindex spl_col(N__ + n__, mtrx__.blacs_grid().num_ranks_col(), mtrx__.blacs_grid().rank_col(), mtrx__.bs_col()); - double_complex cs(0, 0); - for (int i = 0; i < spl_col.local_size(); i++) { - for (int j = 0; j < spl_row.local_size(); j++) { - cs += mtrx__(j, i); - } - } - mtrx__.blacs_grid().comm().allreduce(&cs, 1); - DUMP("checksum(subspace_mtrx): %18.10f %18.10f", cs.real(), cs.imag()); - } - - mtrx__.make_real_diag(N__ + n__); - - /* save new matrix */ - if (mtrx_old__.size()) { - splindex spl_row(N__ + n__, mtrx__.blacs_grid().num_ranks_row(), mtrx__.blacs_grid().rank_row(), mtrx__.bs_row()); - splindex spl_col(N__ + n__, mtrx__.blacs_grid().num_ranks_col(), mtrx__.blacs_grid().rank_col(), mtrx__.bs_col()); - - #pragma omp parallel for - for (int i = 0; i < spl_col.local_size(); i++) { - std::memcpy(&mtrx_old__(0, i), &mtrx__(0, i), spl_row.local_size() * sizeof(T)); - } - } - } - - template - inline void set_subspace_mtrx(int num_sc__, - int N__, - int n__, - Wave_functions& phi__, - Wave_functions& op_phi__, - dmatrix& mtrx__, - dmatrix& mtrx_old__) const + template + inline void set_subspace_mtrx(int num_sc__, + int N__, + int n__, + W& phi__, + W& op_phi__, + dmatrix& mtrx__, + dmatrix& mtrx_old__) const { PROFILE("sirius::Band::set_subspace_mtrx"); @@ -871,18 +800,19 @@ class Band /// Get diagonal elements of pseudopotential overlap matrix. template - inline mdarray get_o_diag(K_point* kp__, + inline mdarray get_o_diag(K_point* kp__, Q_operator& q_op__) const; + /// Initialize the subspace for the entire k-point set. inline void initialize_subspace(K_point_set& kset__, - Potential& potential__) const; + Potential& potential__) const; /// Initialize the wave-functions subspace. template - inline void initialize_subspace(K_point* kp__, - Periodic_function* effective_potential__, - Periodic_function* effective_magnetic_field[3], - int num_ao__, + inline void initialize_subspace(K_point* kp__, + Periodic_function* effective_potential__, + Periodic_function* effective_magnetic_field[3], + int num_ao__, std::vector>> const& rad_int__) const; }; diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index af8d94cec..65f4cd0d1 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -2809,7 +2809,6 @@ static std::vector atomic_orbital_index_map_QE(sirius::Atom_type const& typ std::vector idx_map(nbf); for (int xi = 0; xi < nbf; xi++) { - int lm = type__.indexb(xi).lm; int m = type__.indexb(xi).m; int idxrf = type__.indexb(xi).idxrf; idx_map[xi] = type__.indexb().index_by_idxrf(idxrf) + idx_m_QE(m); /* beginning of lm-block + new offset in lm block */ diff --git a/src/smooth_periodic_function.h b/src/smooth_periodic_function.h index 4d4f572a9..c4208d2c3 100644 --- a/src/smooth_periodic_function.h +++ b/src/smooth_periodic_function.h @@ -221,25 +221,25 @@ class Smooth_periodic_function T inner(Smooth_periodic_function const& g__) const { PROFILE("sirius::Periodic_function::inner"); - + assert(this->fft_ == g__.fft_); T result_rg{0}; - + #pragma omp parallel { T rt{0}; - + #pragma omp for schedule(static) for (int irloc = 0; irloc < this->fft_->local_size(); irloc++) { rt += std::conj(this->f_rg(irloc)) * g__.f_rg(irloc); } - + #pragma omp critical result_rg += rt; } double omega = std::pow(twopi, 3) / std::abs(this->gvec_->lattice_vectors().det()); - + result_rg *= (omega / this->fft_->size()); this->fft_->comm().allreduce(&result_rg, 1); From 0d1d214b9faffd6d3a9e8cb0881035ecbcee7096 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 13:47:34 +0200 Subject: [PATCH 24/74] cleanup --- src/runtime.h | 471 ++------------------------------------------------ 1 file changed, 12 insertions(+), 459 deletions(-) diff --git a/src/runtime.h b/src/runtime.h index 5c607ea44..aee499772 100644 --- a/src/runtime.h +++ b/src/runtime.h @@ -165,14 +165,11 @@ inline int get_num_threads() int num_threads = -1; std::ifstream ifs("/proc/self/status"); - if (ifs.is_open()) - { + if (ifs.is_open()) { std::string str; - while (std::getline(ifs, str)) - { + while (std::getline(ifs, str)) { auto p = str.find("Threads:"); - if (p != std::string::npos) - { + if (p != std::string::npos) { std::stringstream s(str.substr(p + 9)); s >> num_threads; break; @@ -183,459 +180,14 @@ inline int get_num_threads() return num_threads; } -///// Simple timer interface. -//class Timer -//{ -// private: -// -// #ifdef __TIMER -// /// String label of the timer. -// std::string label_; -// -// /// Starting time. -// #if defined(__TIMER_TIMEOFDAY) -// timeval starting_time_; -// #elif defined(__TIMER_MPI_WTIME) -// double starting_time_; -// #elif defined(__TIMER_CHRONO) -// std::chrono::high_resolution_clock::time_point starting_time_; -// #endif -// -// Communicator const* comm_; -// -// /// true if timer is running -// bool active_; -// #endif -// -// public: -// -// struct timer_stats -// { -// int count; -// double min_value; -// double max_value; -// double total_value; -// double average_value; -// }; -// -// #ifdef __TIMER -// Timer(std::string const& label__) -// : label_(label__), -// comm_(nullptr), -// active_(false) -// { -// #pragma omp critical -// if (timers().count(label_) == 0) { -// timers()[label_] = std::vector(); -// } -// -// start(); -// } -// #else -// Timer(std::string const& label__) -// { -// } -// #endif -// -// #ifdef __TIMER -// Timer(std::string const& label__, Communicator const& comm__) -// : label_(label__), -// comm_(&comm__), -// active_(false) -// { -// if (timers().count(label_) == 0) timers()[label_] = std::vector(); -// -// start(); -// } -// #else -// Timer(std::string const& label__, Communicator const& comm__) -// { -// } -// #endif -// -// ~Timer() -// { -// #ifdef __TIMER -// if (active_) stop(); -// #endif -// } -// -// void start() -// { -// #if defined (__GPU) && defined (__GPU_NVTX) -// cuda_begin_range_marker(label_.c_str()); -// #endif -// -// #ifdef __TIMER -// //#ifndef NDEBUG -// //if (omp_get_num_threads() != 1) { -// // printf("std::map used by Timer is not thread-safe\n"); -// // printf("timer name: %s\n", label_.c_str()); -// // exit(-1); -// //} -// //#endif -// -// if (active_) { -// printf("timer %s is already running\n", label_.c_str()); -// exit(-2); -// } -// if (comm_ != nullptr) { -// comm_->barrier(); -// } -// #if defined(__TIMER_TIMEOFDAY) -// gettimeofday(&starting_time_, NULL); -// #elif defined(__TIMER_MPI_WTIME) -// starting_time_ = MPI_Wtime(); -// #elif defined (__TIMER_CHRONO) -// starting_time_ = std::chrono::high_resolution_clock::now(); -// #endif -// active_ = true; -// #endif -// } -// -// double stop() -// { -// #if defined (__GPU) && defined(__GPU_NVTX) -// cuda_end_range_marker(); -// #endif -// -// #ifdef __TIMER -// if (!active_) -// { -// printf("timer %s was not running\n", label_.c_str()); -// exit(-2); -// } -// if (comm_ != nullptr) comm_->barrier(); -// -// #if defined(__TIMER_TIMEOFDAY) -// timeval end; -// gettimeofday(&end, NULL); -// double val = double(end.tv_sec - starting_time_.tv_sec) + -// double(end.tv_usec - starting_time_.tv_usec) / 1e6; -// #elif defined(__TIMER_MPI_WTIME) -// double val = MPI_Wtime() - starting_time_; -// #elif defined(__TIMER_CHRONO) -// auto t2 = std::chrono::high_resolution_clock::now(); -// std::chrono::duration tdiff = std::chrono::duration_cast< std::chrono::duration >(t2 - starting_time_); -// double val = tdiff.count(); -// #endif -// -// #pragma omp critical -// timers()[label_].push_back(val); -// -// active_ = false; -// -// return val; -// #else -// return 0; -// #endif -// } -// -// static void clear() -// { -// #ifdef __TIMER -// timers().clear(); -// #endif -// } -// -// #ifdef __TIMER -// static std::map< std::string, std::vector >& timers() -// { -// static std::map< std::string, std::vector > timers_; -// return timers_; -// } -// -// static std::map collect_timer_stats() -// { -// std::map tstats; -// -// /* collect local timers */ -// for (auto& it: timers()) { -// timer_stats ts; -// -// ts.count = static_cast(it.second.size()); -// ts.total_value = 0.0; -// ts.min_value = 1e100; -// ts.max_value = 0.0; -// for (int i = 0; i < ts.count; i++) { -// ts.total_value += it.second[i]; -// ts.min_value = std::min(ts.min_value, it.second[i]); -// ts.max_value = std::max(ts.max_value, it.second[i]); -// } -// ts.average_value = (ts.count == 0) ? 0.0 : ts.total_value / ts.count; -// if (ts.count == 0) { -// ts.min_value = 0.0; -// } -// -// tstats[it.first] = ts; -// } -// -// return tstats; -// } -// -// static json serialize() -// { -// json dict; -// -// /* collect local timers */ -// for (auto& it: timers()) { -// timer_stats ts; -// -// ts.count = static_cast(it.second.size()); -// ts.total_value = 0.0; -// ts.min_value = 1e100; -// ts.max_value = 0.0; -// for (int i = 0; i < ts.count; i++) { -// ts.total_value += it.second[i]; -// ts.min_value = std::min(ts.min_value, it.second[i]); -// ts.max_value = std::max(ts.max_value, it.second[i]); -// } -// ts.average_value = (ts.count == 0) ? 0.0 : ts.total_value / ts.count; -// if (ts.count == 0) { -// ts.min_value = 0.0; -// } -// -// dict[it.first] = {ts.total_value, ts.average_value, ts.min_value, ts.max_value}; -// } -// return std::move(dict); -// } -// -// static double value(std::string const& label__) -// { -// auto values = timers()[label__]; -// -// double d = 0; -// for (double v: values) d += v; -// return d; -// } -// -// static void print() -// { -// auto tstats = collect_timer_stats(); -// -// if (mpi_comm_world().rank() == 0) -// { -// printf("\n"); -// printf("Timers\n"); -// for (int i = 0; i < 115; i++) printf("-"); -// printf("\n"); -// printf("name count total min max average\n"); -// for (int i = 0; i < 115; i++) printf("-"); -// printf("\n"); -// -// for (auto it = tstats.begin(); it != tstats.end(); it++) -// { -// auto ts = it->second; -// printf("%-60s : %5i %10.4f %10.4f %10.4f %10.4f\n", it->first.c_str(), ts.count, ts.total_value, -// ts.min_value, ts.max_value, ts.average_value); -// } -// -// //#ifdef __GPU -// //print_cuda_timers(); -// //#endif -// } -// } -// -// static void print_all() -// { -// char host_name[1024]; -// gethostname(host_name, 1024); -// -// auto tstats = collect_timer_stats(); -// -// std::vector timer_names; -// -// if (mpi_comm_world().rank() == 0) -// { -// for (auto it = tstats.begin(); it != tstats.end(); it++) -// { -// timer_names.push_back(it->first); -// } -// } -// int nt = static_cast(timer_names.size()); -// mpi_comm_world().bcast(&nt, 1, 0); -// if (mpi_comm_world().rank() != 0) timer_names = std::vector(nt); -// -// for (int i = 0; i < nt; i++) -// mpi_comm_world().bcast(timer_names[i], 0); -// -// if (mpi_comm_world().rank() == 0) -// { -// printf("\n"); -// printf("Timers\n"); -// for (int i = 0; i < 115; i++) printf("-"); -// printf("\n"); -// printf("name count total min max average\n"); -// for (int i = 0; i < 115; i++) printf("-"); -// printf("\n"); -// } -// pstdout pout(mpi_comm_world()); -// -// for (int i = 0; i < nt; i++) -// { -// if (mpi_comm_world().rank() == 0) -// pout.printf("---- %s ----\n", timer_names[i].c_str()); -// -// if (tstats.count(timer_names[i]) != 0) -// { -// auto ts = tstats[timer_names[i]]; -// pout.printf("%-60s : %5i %10.4f %10.4f %10.4f %10.4f\n", host_name, ts.count, ts.total_value, -// ts.min_value, ts.max_value, ts.average_value); -// } -// pout.flush(); -// } -// -// -// -// //std::vector host_name(comm__.size()); -// //host_name[comm__.rank()] = std::string(buf); -// -// //for (int i = 0; i < comm__.size(); i++) -// //{ -// // int sz; -// // if (i = comm__.rank()) -// // { -// // sz = static_cast(host_name[i].size()); -// // std::memcpy(buf, host_name[i].str().c_str(), sz); -// // } -// // comm__.bcast(&sz, 1, i); -// // comm__.bcast(buf, sz, i); -// // buf[sz] = 0; -// // host_name[i] = std::string(buf); -// //} -// -// //for (int i = 0; i < comm__.size(); i++) -// //{ -// // if (i = comm__.rank()); -// -// //} -// } -// #else -// static void print() -// { -// } -// #endif -//}; -// //inline double wtime() //{ // timeval t; // gettimeofday(&t, NULL); // return double(t.tv_sec) + double(t.tv_usec) / 1e6; //} -// -//class Profiler -//{ -// private: -// -// std::string name_; -// std::string file_; -// int line_; -// Timer* timer_; -// -// std::string timestamp() -// { -// timeval t; -// gettimeofday(&t, NULL); -// -// char buf[100]; -// -// tm* ptm = localtime(&t.tv_sec); -// //strftime(buf, sizeof(buf), "%Y-%m-%d %H:%M:%S", ptm); -// strftime(buf, sizeof(buf), "%H:%M:%S", ptm); -// return std::string(buf); -// } -// -// #ifdef __PROFILE_STACK -// static std::vector& call_stack() -// { -// static std::vector call_stack_; -// return call_stack_; -// } -// #endif -// -// inline void init(char const* name__, char const* file__, int line__) -// { -// #if defined(__PROFILE_STACK) || defined(__PROFILE_FUNC) -// name_ = std::string(name__); -// file_ = std::string(file__); -// line_ = line__; -// -// char str[1024]; -// snprintf(str, 1024, "%s at %s:%i", name__, file__, line__); -// #endif -// -// #ifdef __PROFILE_STACK -// call_stack().push_back(std::string(str)); -// #endif -// -// #ifdef __PROFILE_FUNC -// int tab = 0; -// #ifdef __PROFILE_STACK -// tab = static_cast(call_stack().size()) - 1; -// #endif -// for (int i = 0; i < tab; i++) printf(" "); -// printf("[rank%04i] + %s\n", mpi_comm_world().rank(), name_.c_str()); -// #endif -// } -// -// public: -// -// Profiler(char const* name__, char const* file__, int line__) : timer_(nullptr) -// { -// init(name__, file__, line__); -// } -// -// Profiler(char const* name__, char const* file__, int line__, char const* timer_name_) -// { -// init(name__, file__, line__); -// -// #ifdef __PROFILE_TIME -// timer_ = new Timer(timer_name_); -// #endif -// } -// -// ~Profiler() -// { -// #ifdef __PROFILE_TIME -// if (timer_ != nullptr) delete timer_; -// #endif -// -// #ifdef __PROFILE_FUNC -// int tab = 0; -// #ifdef __PROFILE_STACK -// tab = static_cast(call_stack().size()) - 1; -// #endif -// for (int i = 0; i < tab; i++) printf(" "); -// printf("[rank%04i] - %s\n", mpi_comm_world().rank(), name_.c_str()); -// #endif -// -// #ifdef __PROFILE_STACK -// call_stack().pop_back(); -// #endif -// } -// -// static void stack_trace() -// { -// #ifdef __PROFILE_STACK -// int t = 0; -// for (auto it = call_stack().rbegin(); it != call_stack().rend(); it++) -// { -// for (int i = 0; i < t; i++) printf(" "); -// printf("[%s]\n", it->c_str()); -// t++; -// } -// #endif -// } -//}; -// -} -//#define TERMINATE(msg) runtime::terminate(__FILE__, __LINE__, msg); -// -//#define WARNING(msg) runtime::warning(__FILE__, __LINE__, msg); -// -//#define STOP() TERMINATE("terminated by request") +} #define DUMP(...) \ { \ @@ -646,13 +198,14 @@ inline int get_num_threads() printf("%s\n", str__); \ } -#define PRINT(...) \ -{ \ - if (mpi_comm_world().rank() == 0) \ - { \ - printf(__VA_ARGS__); \ - printf("\n"); \ - } \ +inline void print_checksum(std::string label__, double cs__) +{ + printf("checksum(%s): %18.12f\n", label__.c_str(), cs__); +} + +inline void print_checksum(std::string label__, std::complex cs__) +{ + printf("checksum(%s): %18.12f %18.12f\n", label__.c_str(), cs__.real(), cs__.imag()); } inline void print_memory_usage(const char* file__, int line__) From 4d120bd3727f4a8cb37f59e84a84094c470abf8c Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 13:47:58 +0200 Subject: [PATCH 25/74] fix serialization for dmatrix --- src/SDDK/dmatrix.hpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/src/SDDK/dmatrix.hpp b/src/SDDK/dmatrix.hpp index 6c346d1d5..f3ec9c96f 100644 --- a/src/SDDK/dmatrix.hpp +++ b/src/SDDK/dmatrix.hpp @@ -363,6 +363,25 @@ inline void dmatrix::serialize(std::string name__, int n__) const // std::ofstream ofs(aiida_output_file, std::ofstream::out | std::ofstream::trunc); // ofs << dict.dump(4); + + if (blacs_grid_->comm().rank() == 0) { + printf("{\n"); + for (int i = 0; i < n__; i++) { + printf("{"); + for (int j = 0; j < n__; j++) { + printf("%18.12f", full_mtrx(i, j)); + if (j != n__ - 1) { + printf(","); + } + } + if (i != n__ - 1) { + printf("},\n"); + } else { + printf("}\n"); + } + } + printf("}\n"); + } } } // namespace sddk From 58152f5ecaa958f506a656a6b8c45dee3677b502 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 13:48:19 +0200 Subject: [PATCH 26/74] write checksums --- src/non_local_operator.h | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/non_local_operator.h b/src/non_local_operator.h index a5c8cb374..b527f05c2 100644 --- a/src/non_local_operator.h +++ b/src/non_local_operator.h @@ -313,6 +313,11 @@ class D_operator: public Non_local_operator } } + if (ctx__.control().print_checksum_ && ctx__.comm().rank() == 0) { + auto cs = this->op_.checksum(); + print_checksum("D_operator", cs); + } + if (this->pu_ == GPU) { this->op_.allocate(memory_t::device); this->op_.template copy(); @@ -347,6 +352,12 @@ class Q_operator: public Non_local_operator } } } + + if (ctx__.control().print_checksum_ && ctx__.comm().rank() == 0) { + auto cs = this->op_.checksum(); + print_checksum("Q_operator", cs); + } + if (this->pu_ == GPU) { this->op_.allocate(memory_t::device); this->op_.template copy(); From df99ff1399aa48eb87754051150b03e5b6dfbe2d Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 14:27:44 +0200 Subject: [PATCH 27/74] small fix --- src/Band/initialize_subspace.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index c6c23eea7..83cd12819 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -303,7 +303,7 @@ inline void Band::initialize_subspace(K_point* /* do some checks */ if (ctx_.control().verification_ >= 1) { set_subspace_mtrx(num_sc, 0, num_phi_tot, phi, ophi, hmlt, hmlt_old); - //hmlt.serialize("overlap", num_phi); + //hmlt.serialize("overlap", num_phi_tot); double max_diff = check_hermitian(hmlt, num_phi_tot); if (max_diff > 1e-12) { std::stringstream s; From 7d490afead2fd56ec1ae1bfdbc5736930fac4093 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 14:28:05 +0200 Subject: [PATCH 28/74] better checksum output --- src/local_operator.h | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/local_operator.h b/src/local_operator.h index 668569297..a2972c1ad 100644 --- a/src/local_operator.h +++ b/src/local_operator.h @@ -197,7 +197,10 @@ class Local_operator if (param_->control().print_checksum_) { auto cs = veff_vec_.checksum(); - DUMP("checksum(veff_vec_): %18.10f", cs); + fft_coarse_.comm().allreduce(&cs, 1); + if (gvec_coarse__.comm().rank() == 0) { + print_checksum("Local_operator::prepare::veff_vec", cs); + } } } From e2a879b513058b9423246a48a07f88d7ff134301 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 14:28:42 +0200 Subject: [PATCH 29/74] fix for the gamma point case --- src/sirius_api.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index 65f4cd0d1..e21d448c7 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -2957,6 +2957,14 @@ void sirius_set_pw_coeffs(ftn_char label__, int ig = sim_ctx->gvec().index_by_gvec(G); if (ig >= 0) { v[ig] = pw_coeffs__[i]; + } else { + ig = sim_ctx->gvec().index_by_gvec(G * (-1)); + if (ig == -1) { + std::stringstream s; + s << "index of QE G-vector [" << G << "] is not found"; + TERMINATE(s); + } + v[ig] = std::conj(pw_coeffs__[i]); } } comm.allreduce(v.data(), sim_ctx->gvec().num_gvec()); From b44adde78f8894a45acbc242b2f7ddeb01fa7674 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 14:35:14 +0200 Subject: [PATCH 30/74] this is better --- src/sirius_api.cpp | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index e21d448c7..d1d492d5a 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -2954,17 +2954,24 @@ void sirius_set_pw_coeffs(ftn_char label__, std::vector v(sim_ctx->gvec().num_gvec(), 0); for (int i = 0; i < *ngv__; i++) { vector3d G(gvec(0, i), gvec(1, i), gvec(2, i)); + + bool is_inverse{false}; int ig = sim_ctx->gvec().index_by_gvec(G); - if (ig >= 0) { - v[ig] = pw_coeffs__[i]; - } else { + if (ig == -1 && sim_ctx->gvec().reduced()) { ig = sim_ctx->gvec().index_by_gvec(G * (-1)); - if (ig == -1) { - std::stringstream s; - s << "index of QE G-vector [" << G << "] is not found"; - TERMINATE(s); - } + is_inverse = true; + } + if (ig == -1) { + std::stringstream s; + auto gvc = sim_ctx->unit_cell().reciprocal_lattice_vectors() * vector3d(G[0], G[1], G[2]); + s << "wrong index of G-vector" << std::endl + << "input G-vector: " << G << " (length: " << gvc.length() << " [a.u.^-1])" << std::endl; + TERMINATE(s); + } + if (is_inverse) { v[ig] = std::conj(pw_coeffs__[i]); + } else { + v[ig] = pw_coeffs__[i]; } } comm.allreduce(v.data(), sim_ctx->gvec().num_gvec()); From 6d889ecc7a0d99aaed19f5d2dd648a80c0e8b732 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 15:22:52 +0200 Subject: [PATCH 31/74] debug iterative solver --- src/SDDK/dmatrix.hpp | 18 ++++++++++++++++++ src/SDDK/wf_ortho.hpp | 7 +++++++ 2 files changed, 25 insertions(+) diff --git a/src/SDDK/dmatrix.hpp b/src/SDDK/dmatrix.hpp index f3ec9c96f..da0d5b9b5 100644 --- a/src/SDDK/dmatrix.hpp +++ b/src/SDDK/dmatrix.hpp @@ -237,6 +237,24 @@ class dmatrix : public matrix } } + inline mdarray get_diag(int n__) + { + mdarray d(n__); + d.zero(); + + for (int i = 0; i < n__; i++) { + auto r = spl_row_.location(i); + if (blacs_grid_->rank_row() == r.rank) { + auto c = spl_col_.location(i); + if (blacs_grid_->rank_col() == c.rank) { + d(i) = (*this)(r.local_index, c.local_index); + } + } + } + blacs_grid_->comm().allreduce(d.template at(), n__); + return std::move(d); + } + inline splindex const& spl_col() const { return spl_col_; diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index 32b0d4e0b..dc9efc8f1 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -22,6 +22,13 @@ inline void orthogonalize(int N__, /* orthogonalize new n__ x n__ block */ inner(*wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0); + auto diag = o__.get_diag(n__); + for (int i = 0; i < n__; i++) { + if (std::abs(diag[i]) < 1e-6) { + std::cout << "small norm: " << i << " " << diag[i] << std::endl; + } + } + /* single MPI rank */ if (o__.blacs_grid().comm().size() == 1) { bool use_magma{false}; From 2fa424951697807d5280bdf35d5348553320a994 Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Wed, 9 Aug 2017 15:43:14 +0200 Subject: [PATCH 32/74] fix --- src/Geometry/non_local_functor.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index 5a7da1f18..eb2de69f8 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -53,7 +53,7 @@ class Non_local_functor /* generate chunk for inner product of beta */ bp.generate(icnk); - // store for spin up and down + /* store for spin up and down */ matrix beta_phi_chunks[2]; for(int ispn = 0; ispn < ctx_.num_spins(); ispn++){ @@ -92,9 +92,10 @@ class Non_local_functor /* helper lambda to calculate for sum loop over bands for different beta_phi and dij combinations*/ auto for_bnd = [&](int ibf, int jbf, double_complex dij, double_complex qij, matrix& beta_phi_chunk) { + /* gather everything = - 2 Re[ occ(k,n) weight(k) beta_phi*(i,n) [ Dij - E(n)Qij] beta_base_phi(j,n) ]*/ for (int ibnd_loc = 0; ibnd_loc < nbnd_loc; ibnd_loc++) { int ibnd = spl_nbnd[ibnd_loc]; - /* gather everything */ + double_complex scalar_part = main_two_factor * kpoint__.band_occupancy(ibnd + spin_bnd_offset) * kpoint__.weight() * std::conj(beta_phi_chunk(offs + jbf, ibnd)) * bp_base_phi_chunk(offs + ibf, ibnd) * (dij - kpoint__.band_energy(ibnd + spin_bnd_offset) * qij); From 6fec0765b98b3dda461a5915a860d29799a8df94 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 16:26:30 +0200 Subject: [PATCH 33/74] debug gamma-point solver --- src/SDDK/wf_ortho.hpp | 39 +++++++++++++++++++++++++++++---------- 1 file changed, 29 insertions(+), 10 deletions(-) diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index dc9efc8f1..373e22752 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -1,3 +1,5 @@ +#include "eigenproblem.h" + /// Orthogonalize n new wave-functions to the N old wave-functions template inline void orthogonalize(int N__, @@ -19,16 +21,6 @@ inline void orthogonalize(int N__, transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } - /* orthogonalize new n__ x n__ block */ - inner(*wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0); - - auto diag = o__.get_diag(n__); - for (int i = 0; i < n__; i++) { - if (std::abs(diag[i]) < 1e-6) { - std::cout << "small norm: " << i << " " << diag[i] << std::endl; - } - } - /* single MPI rank */ if (o__.blacs_grid().comm().size() == 1) { bool use_magma{false}; @@ -209,6 +201,33 @@ inline void orthogonalize(device_t pu__, transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } + if (true) { + + inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); + + auto diag = o__.get_diag(n__); + if (o__.blacs_grid().comm().rank() == 0) { + for (int i = 0; i < n__; i++) { + if (std::abs(diag[i]) < 1e-6) { + std::cout << "small norm: " << i << " " << diag[i] << std::endl; + } + } + } + + std::vector eo(n__); + dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); + + Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); + evs.solve(n__, n__, o__.template at(), o__.ld(), + eo.data(), evec.template at(), evec.ld(), o__.num_rows_local(), o__.num_cols_local()); + + if (o__.blacs_grid().comm().rank() == 0) { + for (int i = 0; i < n__; i++) { + std::cout << "ev of new nxn block: " << eo[i] << std::endl; + } + } + } + /* orthogonalize new n__ x n__ block */ inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); From 1108cbe6d94755db04af721c5dbc5fd7b3a0b446 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 17:10:51 +0200 Subject: [PATCH 34/74] debug gamma case --- src/SDDK/wf_ortho.hpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index 373e22752..3aa0d5877 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -21,6 +21,9 @@ inline void orthogonalize(int N__, transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } + /* orthogonalize new n__ x n__ block */ + inner(*wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0); + /* single MPI rank */ if (o__.blacs_grid().comm().size() == 1) { bool use_magma{false}; @@ -218,13 +221,11 @@ inline void orthogonalize(device_t pu__, dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); - evs.solve(n__, n__, o__.template at(), o__.ld(), - eo.data(), evec.template at(), evec.ld(), o__.num_rows_local(), o__.num_cols_local()); + evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), + o__.num_rows_local(), o__.num_cols_local()); if (o__.blacs_grid().comm().rank() == 0) { - for (int i = 0; i < n__; i++) { - std::cout << "ev of new nxn block: " << eo[i] << std::endl; - } + std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; } } From 4b2607232398273cc5e4c6cfc9d97bf665ea379a Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 9 Aug 2017 22:00:49 +0200 Subject: [PATCH 35/74] this is correct --- src/SDDK/wf_ortho.hpp | 2 +- src/sirius_api.cpp | 65 ++++++++++++++++++++++++++++++++----------- 2 files changed, 50 insertions(+), 17 deletions(-) diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index 3aa0d5877..f230d2d93 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -204,7 +204,7 @@ inline void orthogonalize(device_t pu__, transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } - if (true) { + if (false) { inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); diff --git a/src/sirius_api.cpp b/src/sirius_api.cpp index d1d492d5a..72ed02aae 100644 --- a/src/sirius_api.cpp +++ b/src/sirius_api.cpp @@ -2954,25 +2954,58 @@ void sirius_set_pw_coeffs(ftn_char label__, std::vector v(sim_ctx->gvec().num_gvec(), 0); for (int i = 0; i < *ngv__; i++) { vector3d G(gvec(0, i), gvec(1, i), gvec(2, i)); - - bool is_inverse{false}; int ig = sim_ctx->gvec().index_by_gvec(G); - if (ig == -1 && sim_ctx->gvec().reduced()) { - ig = sim_ctx->gvec().index_by_gvec(G * (-1)); - is_inverse = true; - } - if (ig == -1) { - std::stringstream s; - auto gvc = sim_ctx->unit_cell().reciprocal_lattice_vectors() * vector3d(G[0], G[1], G[2]); - s << "wrong index of G-vector" << std::endl - << "input G-vector: " << G << " (length: " << gvc.length() << " [a.u.^-1])" << std::endl; - TERMINATE(s); - } - if (is_inverse) { - v[ig] = std::conj(pw_coeffs__[i]); - } else { + if (ig >= 0) { v[ig] = pw_coeffs__[i]; + } else { + if (sim_ctx->gamma_point()) { + ig = sim_ctx->gvec().index_by_gvec(G * (-1)); + if (ig == -1) { + std::stringstream s; + auto gvc = sim_ctx->unit_cell().reciprocal_lattice_vectors() * vector3d(G[0], G[1], G[2]); + s << "wrong index of G-vector" << std::endl + << "input G-vector: " << G << " (length: " << gvc.length() << " [a.u.^-1])" << std::endl; + TERMINATE(s); + } else { + v[ig] = std::conj(pw_coeffs__[i]); + } + } } + + + //if (ig == -1) { + // ig = sim_ctx->gvec().index_by_gvec(G * (-1)); + // if (ig == -1) { + // std::stringstream s; + // auto gvc = sim_ctx->unit_cell().reciprocal_lattice_vectors() * vector3d(G[0], G[1], G[2]); + // s << "wrong index of G-vector" << std::endl + // << "input G-vector: " << G << " (length: " << gvc.length() << " [a.u.^-1])" << std::endl; + // TERMINATE(s); + // } else { + // v[ig] = std::conj(pw_coeffs__[i]); + // } + //} else { + // v[ig] = pw_coeffs__[i]; + //} + + //bool is_inverse{false}; + //int ig = sim_ctx->gvec().index_by_gvec(G); + //if (ig == -1 && sim_ctx->gamma_point()) { + // ig = sim_ctx->gvec().index_by_gvec(G * (-1)); + // is_inverse = true; + //} + //if (ig == -1) { + // std::stringstream s; + // auto gvc = sim_ctx->unit_cell().reciprocal_lattice_vectors() * vector3d(G[0], G[1], G[2]); + // s << "wrong index of G-vector" << std::endl + // << "input G-vector: " << G << " (length: " << gvc.length() << " [a.u.^-1])" << std::endl; + // TERMINATE(s); + //} + //if (is_inverse) { + // v[ig] = std::conj(pw_coeffs__[i]); + //} else { + // v[ig] = pw_coeffs__[i]; + //} } comm.allreduce(v.data(), sim_ctx->gvec().num_gvec()); From 3694c73bd931f5a55a77ed7cc4792cb139bf437b Mon Sep 17 00:00:00 2001 From: Ilia Sivkov Date: Thu, 10 Aug 2017 14:39:04 +0200 Subject: [PATCH 36/74] ffix --- src/Density/initial_density.hpp | 9 +-- src/Density/symmetrize_density_matrix.hpp | 92 ++++++++--------------- src/Geometry/forces.h | 4 +- src/Geometry/non_local_functor.h | 9 ++- src/Geometry/stress.h | 10 +-- src/sht.h | 19 +---- 6 files changed, 50 insertions(+), 93 deletions(-) diff --git a/src/Density/initial_density.hpp b/src/Density/initial_density.hpp index 0913f3fd9..7cef9be6e 100644 --- a/src/Density/initial_density.hpp +++ b/src/Density/initial_density.hpp @@ -87,13 +87,10 @@ inline void Density::initial_density_pseudo() const double norm = pi * std::pow(R, 3) / 3.0; if (a <= R) { - magnetization_[0]->f_rg(ir) += v[2] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; - //magnetization_[0]->f_rg(ir) += v[2] * (1.0 - a / R) / norm; + magnetization_[0]->f_rg(ir) += v[2] * 1.0 / (std::exp(10 * (a-R)) + 1) / norm; if (ctx_.num_mag_dims() == 3) { - magnetization_[1]->f_rg(ir) += v[0] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; - magnetization_[2]->f_rg(ir) += v[1] * 1.0 / (std::exp( (a-R)/0.1) + 1.0) / norm; - //magnetization_[1]->f_rg(ir) += v[0] * (1.0 - a / R) / norm; - //magnetization_[2]->f_rg(ir) += v[1] * (1.0 - a / R) / norm; + magnetization_[1]->f_rg(ir) += v[0] * 1.0 / (std::exp(10 * (a-R)) + 1) / norm; + magnetization_[2]->f_rg(ir) += v[1] * 1.0 / (std::exp(10 * (a-R)) + 1) / norm; } } } diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index 7dd8d531d..a34ac31a2 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -2,11 +2,6 @@ inline void Density::symmetrize_density_matrix() { PROFILE("sirius::Density::symmetrize_density_matrix"); - - - - - auto& sym = unit_cell_.symmetry(); int ndm = ctx_.num_mag_comp(); @@ -61,78 +56,51 @@ inline void Density::symmetrize_density_matrix() } } - //double_complex dm_loc_spin[3] = { {0.0, 0.0}, {0.0, 0.0}, {0.0, 0.0} }; - /* magnetic symmetrization */ - if (ndm == 1){ - dm(xi1, xi2, 0, ia) = dm_loc_spatial[0]; - } + switch (ndm) { + case 1: { + dm(xi1, xi2, 0, ia) = dm_loc_spatial[0]; + break; + } - if (ndm == 2){ - dm(xi1, xi2, 0, ia) += dm_loc_spatial[0] * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + - dm_loc_spatial[1] * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ; + case 2: { + dm(xi1, xi2, 0, ia) += dm_loc_spatial[0] * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + + dm_loc_spatial[1] * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ; - dm(xi1, xi2, 1, ia) += dm_loc_spatial[1] * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + - dm_loc_spatial[0] * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ; - } + dm(xi1, xi2, 1, ia) += dm_loc_spatial[1] * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + + dm_loc_spatial[0] * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ; + break; + } - if (ndm == 3){ - double_complex spin_dm[2][2]= - { - { dm_loc_spatial[0], dm_loc_spatial[2] }, - { std::conj( dm_loc_spatial[2] ), dm_loc_spatial[1] } - }; - - for (int i = 0; i < 2; i++ ){ - for (int j = 0; j < 2; j++ ){ - dm(xi1, xi2, 0, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); - dm(xi1, xi2, 1, ia) += spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); - dm(xi1, xi2, 2, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); + case 3: { + double_complex spin_dm[2][2]= + { + { dm_loc_spatial[0], dm_loc_spatial[2] }, + { std::conj( dm_loc_spatial[2] ), dm_loc_spatial[1] } + }; + + for (int i = 0; i < 2; i++ ){ + for (int j = 0; j < 2; j++ ){ + dm(xi1, xi2, 0, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); + dm(xi1, xi2, 1, ia) += spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); + dm(xi1, xi2, 2, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); + } } + break; + } + + default: { + TERMINATE("FATAL ERROR"); } } } } } - - } dm >> density_matrix_; } - { - std::ofstream dmf("dms_R.dat"); - for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { - Atom& atom = unit_cell_.atom(ia); - for (int ispin = 0; ispin < ndm; ispin++ ){ - for (int ib2 = 0; ib2 < atom.type().indexb().size(); ib2++) { - for (int ib1 = 0; ib1 < atom.type().indexb().size(); ib1++) { - dmf << density_matrix_(ib1, ib2, ispin, ia).real() <<" "; - } - dmf <fft_transform(-1); for (int imagn = 0; imagn < ctx_.num_mag_dims(); imagn++){ - vfield_eff[imagn+1] = potential_.effective_magnetic_field(imagn); - vfield_eff[imagn+1]->fft_transform(-1); + vfield_eff[imagn + 1] = potential_.effective_magnetic_field(imagn); + vfield_eff[imagn + 1]->fft_transform(-1); } Unit_cell& unit_cell = ctx_.unit_cell(); diff --git a/src/Geometry/non_local_functor.h b/src/Geometry/non_local_functor.h index eb2de69f8..a5f94825f 100644 --- a/src/Geometry/non_local_functor.h +++ b/src/Geometry/non_local_functor.h @@ -115,18 +115,21 @@ class Non_local_functor /* get non-magnetic or collinear spin parts of dij*/ switch (ctx_.num_spins()) { - case 1: + case 1: { dij = unit_cell.atom(ia).d_mtrx(ibf, jbf, 0); break; + } - case 2: + case 2: { /* Dij(00) = dij + dij_Z ; Dij(11) = dij - dij_Z*/ dij = (unit_cell.atom(ia).d_mtrx(ibf, jbf, 0) + spin_factor * unit_cell.atom(ia).d_mtrx(ibf, jbf, 1)); break; + } - default: + default: { TERMINATE("Error in non_local_functor, D_aug_mtrx. "); break; + } } /* add non-magnetic or diagonal spin components ( or collinear part) */ diff --git a/src/Geometry/stress.h b/src/Geometry/stress.h index 36a179567..79365e5aa 100644 --- a/src/Geometry/stress.h +++ b/src/Geometry/stress.h @@ -150,8 +150,8 @@ class Stress { double d{0}; for (int ispin = 0; ispin < ctx_.num_spins(); ispin++ ) { int spin_bnd_offset = ctx_.num_mag_dims() == 1 ? ispin * ctx_.num_fv_states() : 0; - for (int i = 0; i < (ctx_.num_mag_dims() == 1 ? ctx_.num_fv_states() : ctx_.num_bands() ); i++) { - double f = kp->band_occupancy( i + spin_bnd_offset ); + for (int i = 0; i < (ctx_.num_mag_dims() == 1 ? ctx_.num_fv_states() : ctx_.num_bands()); i++) { + double f = kp->band_occupancy(i + spin_bnd_offset); if (f > 1e-12) { auto z = kp->spinor_wave_functions(ispin).pw_coeffs().prime(igloc, i); d += f * (std::pow(z.real(), 2) + std::pow(z.imag(), 2)); @@ -382,7 +382,7 @@ class Stress { * \f[ * \int \Big(V_{\alpha}(r) r + Z_{\alpha}^p {\rm erf}(r) \Big) \Big( \frac{\sin (G r)}{G^3} - \frac{r \cos (G r)}{G^2}\Big) dr - * Z_{\alpha}^p \Big( \frac{e^{-\frac{G^2}{4}}}{2 G^2} + \frac{2 e^{-\frac{G^2}{4}}}{G^4} \Big) - * \f] 4731.36-4751.47 4304.54-4326.38 + * \f] */ inline void calc_stress_vloc() { @@ -633,8 +633,8 @@ class Stress { vfield_eff[0] = potential_.effective_potential(); vfield_eff[0]->fft_transform(-1); for (int imag = 0; imag < ctx_.num_mag_dims(); imag++){ - vfield_eff[imag+1] = potential_.effective_magnetic_field(imag); - vfield_eff[imag+1]->fft_transform(-1); + vfield_eff[imag + 1] = potential_.effective_magnetic_field(imag); + vfield_eff[imag + 1]->fft_transform(-1); } Augmentation_operator_gvec_deriv q_deriv(ctx_); diff --git a/src/sht.h b/src/sht.h index f70e8a35f..55d5d12a4 100644 --- a/src/sht.h +++ b/src/sht.h @@ -1081,6 +1081,10 @@ class SHT // TODO: better name } /// convert 3x3 transformation matrix to SU2 2x2 matrix + /// Create quaternion components from the 3x3 matrix. The components are just a w = Cos(\Omega/2) + /// and {x,y,z} = unit rotation vector multiplied by Sin[\Omega/2] + /// see https://en.wikipedia.org/wiki/Quaternions_and_spatial_rotation + /// and https://en.wikipedia.org/wiki/Rotation_group_SO(3)#Quaternions_of_unit_norm static mdarray rotation_matrix_su2(const matrix3d& m) { double det = m.det() > 0 ? 1.0 : -1.0; @@ -1104,21 +1108,6 @@ class SHT // TODO: better name su2mat(0, 1) = double_complex(-y, -x); su2mat(1, 0) = double_complex( y, -x); -// std::cout<<"---- SO3 rot mtrx -----"< Date: Thu, 10 Aug 2017 16:21:47 +0200 Subject: [PATCH 37/74] small fix --- src/Density/symmetrize_density_matrix.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index a34ac31a2..f756c3b68 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -59,7 +59,7 @@ inline void Density::symmetrize_density_matrix() /* magnetic symmetrization */ switch (ndm) { case 1: { - dm(xi1, xi2, 0, ia) = dm_loc_spatial[0]; + dm(xi1, xi2, 0, ia) += dm_loc_spatial[0]; break; } From 895fad4d5d5852bab8c714a9d968522909d61a5f Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 10:15:58 +0200 Subject: [PATCH 38/74] cleanup --- src/Density/symmetrize_density_matrix.hpp | 156 ++++++++++------------ 1 file changed, 67 insertions(+), 89 deletions(-) diff --git a/src/Density/symmetrize_density_matrix.hpp b/src/Density/symmetrize_density_matrix.hpp index f756c3b68..06d5f7fe0 100644 --- a/src/Density/symmetrize_density_matrix.hpp +++ b/src/Density/symmetrize_density_matrix.hpp @@ -6,110 +6,88 @@ inline void Density::symmetrize_density_matrix() int ndm = ctx_.num_mag_comp(); - //TODO its just for test - if (ctx_.use_symmetry()){ - - mdarray dm(unit_cell_.max_mt_basis_size(), unit_cell_.max_mt_basis_size(), - ndm, unit_cell_.num_atoms()); - dm.zero(); - - int lmax = unit_cell_.lmax(); - int lmmax = Utils::lmmax(lmax); - - mdarray rotm(lmmax, lmmax); - - double alpha = 1.0 / double(sym.num_mag_sym()); - - for (int i = 0; i < sym.num_mag_sym(); i++) { - int pr = sym.magnetic_group_symmetry(i).spg_op.proper; - auto eang = sym.magnetic_group_symmetry(i).spg_op.euler_angles; - int isym = sym.magnetic_group_symmetry(i).isym; - SHT::rotation_matrix(lmax, eang, pr, rotm); - auto spin_rot_su2 = SHT::rotation_matrix_su2(sym.magnetic_group_symmetry(i).spin_rotation); - - for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { - auto& atom_type = unit_cell_.atom(ia).type(); - int ja = sym.sym_table(ia, isym); - - for (int xi1 = 0; xi1 < unit_cell_.atom(ia).mt_basis_size(); xi1++) { - int l1 = atom_type.indexb(xi1).l; - int lm1 = atom_type.indexb(xi1).lm; - int o1 = atom_type.indexb(xi1).order; - - for (int xi2 = 0; xi2 < unit_cell_.atom(ia).mt_basis_size(); xi2++) { - int l2 = atom_type.indexb(xi2).l; - int lm2 = atom_type.indexb(xi2).lm; - int o2 = atom_type.indexb(xi2).order; - - double_complex dm_loc_spatial[3] = { {0.0, 0.0}, {0.0, 0.0}, {0.0, 0.0} }; - - for (int j = 0; j < ndm; j++) { - for (int m3 = -l1; m3 <= l1; m3++) { - int lm3 = Utils::lm_by_l_m(l1, m3); - int xi3 = atom_type.indexb().index_by_lm_order(lm3, o1); - for (int m4 = -l2; m4 <= l2; m4++) { - int lm4 = Utils::lm_by_l_m(l2, m4); - int xi4 = atom_type.indexb().index_by_lm_order(lm4, o2); - //dm(xi1, xi2, j, ia) += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; - dm_loc_spatial[j] += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; - } - } - } + mdarray dm(unit_cell_.max_mt_basis_size(), unit_cell_.max_mt_basis_size(), + ndm, unit_cell_.num_atoms()); + dm.zero(); - /* magnetic symmetrization */ - switch (ndm) { - case 1: { - dm(xi1, xi2, 0, ia) += dm_loc_spatial[0]; - break; - } + int lmax = unit_cell_.lmax(); + int lmmax = Utils::lmmax(lmax); - case 2: { - dm(xi1, xi2, 0, ia) += dm_loc_spatial[0] * spin_rot_su2(0, 0) * std::conj( spin_rot_su2(0, 0) ) + - dm_loc_spatial[1] * spin_rot_su2(0, 1) * std::conj( spin_rot_su2(0, 1) ) ; + mdarray rotm(lmmax, lmmax); - dm(xi1, xi2, 1, ia) += dm_loc_spatial[1] * spin_rot_su2(1, 1) * std::conj( spin_rot_su2(1, 1) ) + - dm_loc_spatial[0] * spin_rot_su2(1, 0) * std::conj( spin_rot_su2(1, 0) ) ; - break; - } + double alpha = 1.0 / double(sym.num_mag_sym()); - case 3: { - double_complex spin_dm[2][2]= - { - { dm_loc_spatial[0], dm_loc_spatial[2] }, - { std::conj( dm_loc_spatial[2] ), dm_loc_spatial[1] } - }; - - for (int i = 0; i < 2; i++ ){ - for (int j = 0; j < 2; j++ ){ - dm(xi1, xi2, 0, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(0, j) ); - dm(xi1, xi2, 1, ia) += spin_dm[i][j] * spin_rot_su2(1, i) * std::conj( spin_rot_su2(1, j) ); - dm(xi1, xi2, 2, ia) += spin_dm[i][j] * spin_rot_su2(0, i) * std::conj( spin_rot_su2(1, j) ); - } - } - break; + for (int i = 0; i < sym.num_mag_sym(); i++) { + int pr = sym.magnetic_group_symmetry(i).spg_op.proper; + auto eang = sym.magnetic_group_symmetry(i).spg_op.euler_angles; + int isym = sym.magnetic_group_symmetry(i).isym; + SHT::rotation_matrix(lmax, eang, pr, rotm); + auto spin_rot_su2 = SHT::rotation_matrix_su2(sym.magnetic_group_symmetry(i).spin_rotation); + + for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { + auto& atom_type = unit_cell_.atom(ia).type(); + int ja = sym.sym_table(ia, isym); + + for (int xi1 = 0; xi1 < unit_cell_.atom(ia).mt_basis_size(); xi1++) { + int l1 = atom_type.indexb(xi1).l; + int lm1 = atom_type.indexb(xi1).lm; + int o1 = atom_type.indexb(xi1).order; + + for (int xi2 = 0; xi2 < unit_cell_.atom(ia).mt_basis_size(); xi2++) { + int l2 = atom_type.indexb(xi2).l; + int lm2 = atom_type.indexb(xi2).lm; + int o2 = atom_type.indexb(xi2).order; + + std::array dm_rot_spatial = {0, 0, 0}; + + for (int j = 0; j < ndm; j++) { + for (int m3 = -l1; m3 <= l1; m3++) { + int lm3 = Utils::lm_by_l_m(l1, m3); + int xi3 = atom_type.indexb().index_by_lm_order(lm3, o1); + for (int m4 = -l2; m4 <= l2; m4++) { + int lm4 = Utils::lm_by_l_m(l2, m4); + int xi4 = atom_type.indexb().index_by_lm_order(lm4, o2); + dm_rot_spatial[j] += density_matrix_(xi3, xi4, j, ja) * rotm(lm1, lm3) * rotm(lm2, lm4) * alpha; } + } + } - default: { - TERMINATE("FATAL ERROR"); + /* magnetic symmetrization */ + if (ndm == 1) { + dm(xi1, xi2, 0, ia) += dm_rot_spatial[0]; + } else { + double_complex spin_dm[2][2] = { + {dm_rot_spatial[0], dm_rot_spatial[2]}, + {std::conj(dm_rot_spatial[2]), dm_rot_spatial[1]} + }; + + /* spin blocks of density matrix are: uu, dd, ud + the mapping from linear index (0, 1, 2) of density matrix components is: + for the first spin index: k & 1, i.e. (0, 1, 2) -> (0, 1, 0) + for the second spin index: min(k, 1), i.e. (0, 1, 2) -> (0, 1, 1) + */ + for (int k = 0; k < ndm; k++) { + for (int is = 0; is < 2; is++) { + for (int js = 0; js < 2; js++) { + dm(xi1, xi2, k, ia) += spin_rot_su2(k & 1, is) * spin_dm[is][js] * std::conj(spin_rot_su2(std::min(k, 1), js)); + } } } } } } } - - dm >> density_matrix_; } - #ifdef __PRINT_OBJECT_CHECKSUM - { + dm >> density_matrix_; + + if (ctx_.control().print_checksum_ && ctx_.comm().rank() == 0) { auto cs = dm.checksum(); - DUMP("checksum(density_matrix): %20.14f %20.14f", cs.real(), cs.imag()); - for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { - auto cs = mdarray(&dm(0, 0, 0, ia), dm.size(0) * dm.size(1) * dm.size(2)).checksum(); - DUMP("checksum(density_matrix(%i)): %20.14f %20.14f", ia, cs.real(), cs.imag()); - } + print_checksum("density_matrix", cs); + //for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { + // auto cs = mdarray(&dm(0, 0, 0, ia), dm.size(0) * dm.size(1) * dm.size(2)).checksum(); + // DUMP("checksum(density_matrix(%i)): %20.14f %20.14f", ia, cs.real(), cs.imag()); + //} } - #endif } From e1d4f72f8c9f1b33fd499aa20ed7c51023ab5b30 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 12:03:54 +0200 Subject: [PATCH 39/74] separate date and time --- src/simulation_context_base.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/simulation_context_base.h b/src/simulation_context_base.h index e808abba9..792561665 100644 --- a/src/simulation_context_base.h +++ b/src/simulation_context_base.h @@ -109,7 +109,7 @@ class Simulation_context_base: public Simulation_parameters tm const* ptm = localtime(&start_time_.tv_sec); char buf[100]; - strftime(buf, sizeof(buf), "%Y%m%d%H%M%S", ptm); + strftime(buf, sizeof(buf), "%Y%m%d_%H%M%S", ptm); start_time_tag_ = std::string(buf); } From 15b43efedc91334320f9e938ea2a7b87dc49f3bc Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 12:05:02 +0200 Subject: [PATCH 40/74] block size is too large for this small test --- verification.vloc_qe/test6/sirius.json | 1 - 1 file changed, 1 deletion(-) diff --git a/verification.vloc_qe/test6/sirius.json b/verification.vloc_qe/test6/sirius.json index 6ee911836..a9b3538da 100644 --- a/verification.vloc_qe/test6/sirius.json +++ b/verification.vloc_qe/test6/sirius.json @@ -1,6 +1,5 @@ { "control" : { - "cyclic_block_size" : 16, "processing_unit" : "cpu", "std_evp_solver_type" : "lapack", "gen_evp_solver_type" : "lapack", From 4c9f53098d86786ac507214b6bd93a6186b54dfb Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 13:32:11 +0200 Subject: [PATCH 41/74] update tests --- verification.vloc_qe/run_tests.x | 26 +- verification.vloc_qe/run_tests_gpu.x | 26 +- verification.vloc_qe/run_tests_parallel.x | 26 +- verification.vloc_qe/run_tests_parallel_gpu.x | 26 +- verification.vloc_qe/test5/output_ref.json | 226 +++++------ verification.vloc_qe/test6/output_ref.json | 224 +++++------ verification.vloc_qe/test7/output_ref.json | 224 +++++------ verification.vloc_qe/test7/sirius.json | 4 +- .../test8/si_lda_v1.uspp.F.UPF.json | 377 ++++++++++++++++++ verification.vloc_qe/test8/sirius.json | 64 +++ 10 files changed, 831 insertions(+), 392 deletions(-) create mode 100644 verification.vloc_qe/test8/si_lda_v1.uspp.F.UPF.json create mode 100644 verification.vloc_qe/test8/sirius.json diff --git a/verification.vloc_qe/run_tests.x b/verification.vloc_qe/run_tests.x index 3bb5316a3..6c2092ca7 100755 --- a/verification.vloc_qe/run_tests.x +++ b/verification.vloc_qe/run_tests.x @@ -1,20 +1,20 @@ #!/bin/bash -tests='test1 test2 test3 test4 test5 test6 test7' +for f in ./*; do + if [ -d "$f" ]; then + echo "running '${f}'" + cd ${f} + ../../apps/dft_loop/sirius.scf --test_against=output_ref.json + err=$? -for test in $tests; do - echo "running '${test}'" - cd ${test} - ../../apps/dft_loop/sirius.scf --test_against=output_ref.json - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} + if [ ${err} == 0 ]; then + echo "OK" + else + echo "'${f}' failed" + exit ${err} + fi + cd ../ fi - cd ../ done echo "All tests were passed correctly!" diff --git a/verification.vloc_qe/run_tests_gpu.x b/verification.vloc_qe/run_tests_gpu.x index c03961826..861eb3a5b 100755 --- a/verification.vloc_qe/run_tests_gpu.x +++ b/verification.vloc_qe/run_tests_gpu.x @@ -1,20 +1,20 @@ #!/bin/bash -tests='test1 test2 test3 test4 test5 test6 test7' +for f in ./*; do + if [ -d "$f" ]; then + echo "running '${f}'" + cd ${f} + ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --processing_unit=gpu + err=$? -for test in $tests; do - echo "running '${test}'" - cd ${test} - ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --processing_unit=gpu - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} + if [ ${err} == 0 ]; then + echo "OK" + else + echo "'${f}' failed" + exit ${err} + fi + cd ../ fi - cd ../ done echo "All tests were passed correctly!" diff --git a/verification.vloc_qe/run_tests_parallel.x b/verification.vloc_qe/run_tests_parallel.x index 64b2657b6..1ae50334e 100755 --- a/verification.vloc_qe/run_tests_parallel.x +++ b/verification.vloc_qe/run_tests_parallel.x @@ -1,20 +1,20 @@ #!/bin/bash -tests='test1 test2 test3 test4 test5 test6' +for f in ./*; do + if [ -d "$f" ]; then + echo "running '${f}'" + cd ${f} + mpirun -np 4 ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --std_evp_solver_name=scalapack --gen_evp_solver_name=scalapack --mpi_grid="2 2" + err=$? -for test in $tests; do - echo "running '${test}'" - cd ${test} - mpirun -np 4 ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --std_evp_solver_name=scalapack --gen_evp_solver_name=scalapack --mpi_grid="2 2" - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} + if [ ${err} == 0 ]; then + echo "OK" + else + echo "'${f}' failed" + exit ${err} + fi + cd ../ fi - cd ../ done echo "All tests were passed correctly!" diff --git a/verification.vloc_qe/run_tests_parallel_gpu.x b/verification.vloc_qe/run_tests_parallel_gpu.x index c001fa498..6e46b6335 100755 --- a/verification.vloc_qe/run_tests_parallel_gpu.x +++ b/verification.vloc_qe/run_tests_parallel_gpu.x @@ -1,20 +1,20 @@ #!/bin/bash -tests='test1 test2 test3 test4 test5 test6' +for f in ./*; do + if [ -d "$f" ]; then + echo "running '${f}'" + cd ${f} + mpirun -np 4 ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --std_evp_solver_name=scalapack --gen_evp_solver_name=scalapack --processing_unit=gpu --mpi_grid="2 2" + err=$? -for test in $tests; do - echo "running '${test}'" - cd ${test} - mpirun -np 4 ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --std_evp_solver_name=scalapack --gen_evp_solver_name=scalapack --processing_unit=gpu --mpi_grid="2 2" - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} + if [ ${err} == 0 ]; then + echo "OK" + else + echo "'${f}' failed" + exit ${err} + fi + cd ../ fi - cd ../ done echo "All tests were passed correctly!" diff --git a/verification.vloc_qe/test5/output_ref.json b/verification.vloc_qe/test5/output_ref.json index bda55ebbb..4e225f1f1 100644 --- a/verification.vloc_qe/test5/output_ref.json +++ b/verification.vloc_qe/test5/output_ref.json @@ -1,25 +1,25 @@ { - "build_date": "Tue, 25 Jul 2017 17:22:21", + "build_date": "Fri, 11 Aug 2017 12:06:36", "comm_world_size": 1, - "git_hash": "dfb27823de4acda3a5a316942b4e17a9ef004ef5", + "git_hash": "15b43efedc91334320f9e938ea2a7b87dc49f3bc", "ground_state": { "aw_cutoff": 7.0, - "band_gap": 0.0285487824623005, + "band_gap": 0.0285472484474474, "chemical_formula": "Ni2O2", "core_leakage": 0.0, - "efermi": 0.518197540398095, + "efermi": 0.518197248760394, "energy": { - "bxc": -0.0445642784145374, + "bxc": -0.0445598599154423, "core_eval_sum": 0.0, "enuc": 0.0, - "eval_sum": -24.3838895394988, + "eval_sum": -24.3838835561169, "ewald": -238.919868302797, - "exc": -42.2105977749183, - "kin": 116.571287100201, - "total": -375.417689832153, - "veff": -140.910612361285, - "vha": 246.390448511698, - "vxc": 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"sirius::Unit_cell::initialize": [0.04822,0.04822,0.04822,0.04822] } } \ No newline at end of file diff --git a/verification.vloc_qe/test6/output_ref.json b/verification.vloc_qe/test6/output_ref.json index b5303526b..94ae1822d 100644 --- a/verification.vloc_qe/test6/output_ref.json +++ b/verification.vloc_qe/test6/output_ref.json @@ -1,25 +1,25 @@ { - "build_date": "Tue, 25 Jul 2017 17:22:21", + "build_date": "Fri, 11 Aug 2017 12:06:36", "comm_world_size": 1, - "git_hash": "dfb27823de4acda3a5a316942b4e17a9ef004ef5", + "git_hash": "15b43efedc91334320f9e938ea2a7b87dc49f3bc", "ground_state": { "aw_cutoff": 7.0, "band_gap": 0.0, "chemical_formula": "Fe2", "core_leakage": 0.0, - "efermi": 0.591153419588527, + "efermi": 0.591153213641574, "energy": { - "bxc": -0.374228165606751, + "bxc": -0.374225749765165, "core_eval_sum": 0.0, "enuc": 0.0, - "eval_sum": -18.28050851617, + "eval_sum": -18.2805137983494, "ewald": -168.118559665585, - "exc": -28.8568599239268, - "kin": 76.274644188157, - 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"sirius::Unit_cell::initialize": [0.018231,0.018231,0.018231,0.018231] } } \ No newline at end of file diff --git a/verification.vloc_qe/test7/output_ref.json b/verification.vloc_qe/test7/output_ref.json index c21a3d2dd..8253943a4 100644 --- a/verification.vloc_qe/test7/output_ref.json +++ b/verification.vloc_qe/test7/output_ref.json @@ -1,25 +1,25 @@ { - "build_date": "Tue, 25 Jul 2017 17:22:21", + "build_date": "Fri, 11 Aug 2017 12:06:36", "comm_world_size": 1, - "git_hash": "dfb27823de4acda3a5a316942b4e17a9ef004ef5", + "git_hash": "15b43efedc91334320f9e938ea2a7b87dc49f3bc", "ground_state": { "aw_cutoff": 7.0, "band_gap": 0.0, "chemical_formula": "Ni", "core_leakage": 0.0, - "efermi": 0.667448904058613, + "efermi": 0.667448979076957, "energy": { - "bxc": -0.0373112765726222, + "bxc": -0.0373112280115676, "core_eval_sum": 0.0, "enuc": 0.0, - "eval_sum": -10.7439607204975, + "eval_sum": -10.7439598288031, "ewald": -111.75579555951, - "exc": -17.7809008847074, - "kin": 48.8502883855107, 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"electronic_structure_method" : "pseudopotential", + + "num_fv_states" : 8, + + "xc_functionals" : ["XC_LDA_X", "XC_LDA_C_PZ"], + + "smearing_width" : 0.025, + + "use_symmetry" : true, + + "num_mag_dims" : 0, + + "gk_cutoff" : 6.0, + "pw_cutoff" : 20.00, + + "energy_tol" : 1e-8, + "potential_tol" : 1e-8, + + "num_dft_iter" : 100, + + "ngridk" : [1,1,1], + "gamma_point" : false + }, + + + "mixer" : { + "beta" : 0.8, + "type" : "broyden1", + "max_history" : 8 + }, + + "unit_cell" : { + "lattice_vectors" : [ + [0, 5.13, 5.13], + [5.13, 0, 5.13], + [5.13, 5.13, 0] + ], + "atom_types" : [ + "Si" + ], + "atom_files" : { + "Si" : "si_lda_v1.uspp.F.UPF.json" + }, + "atoms" : { + "Si" : [ + [0.0, 0.0, 0.0], + [0.250, 0.250, 0.250] + ] + } + } +} From 7c2c8039c1d0ddf5298fa0167cd8f8e8ae73f9a0 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 13:33:04 +0200 Subject: [PATCH 42/74] tweak the tolerance --- apps/dft_loop/sirius.scf.cpp | 2 +- verification/run_tests.x | 20 - verification/run_tests_gpu.x | 20 - verification/run_tests_parallel.x | 20 - verification/test1/o_lda_v1.2.uspp.F.UPF.json | 272 - verification/test1/output_exact.json | 401 -- verification/test1/output_ref.json | 431 -- verification/test1/sirius.json | 77 - verification/test1/sr_lda_v1.uspp.F.UPF.json | 401 -- verification/test1/v_lda_v1.4.uspp.F.UPF.json | 393 -- verification/test2/He.json | 4668 ----------------- verification/test2/output_ref.json | 534 -- verification/test2/sirius.json | 66 - .../test3/F.pz-n-kjpaw_psl.0.1.UPF.json | 277 - .../test3/Li.pz-s-kjpaw_psl.0.2.1.UPF.json | 274 - verification/test3/output_ref.json | 449 -- verification/test3/sirius.json | 74 - .../test4/F.pz-n-kjpaw_psl.0.1.UPF.json | 277 - .../test4/Li.pz-s-kjpaw_psl.0.2.1.UPF.json | 274 - verification/test4/output_ref.json | 449 -- verification/test4/sirius.json | 75 - .../test5/ni_lda_v1.4.uspp.F.UPF.json | 401 -- verification/test5/o_lda_v1.2.uspp.F.UPF.json | 272 - verification/test5/output_ref.json | 133 - verification/test5/sirius.json | 71 - .../test6/fe_lda_v1.5.uspp.F.UPF.json | 401 -- verification/test6/output_ref.json | 133 - verification/test6/sirius.json | 71 - 28 files changed, 1 insertion(+), 10935 deletions(-) delete mode 100755 verification/run_tests.x delete mode 100755 verification/run_tests_gpu.x delete mode 100755 verification/run_tests_parallel.x delete mode 100644 verification/test1/o_lda_v1.2.uspp.F.UPF.json delete mode 100644 verification/test1/output_exact.json delete mode 100644 verification/test1/output_ref.json delete mode 100644 verification/test1/sirius.json delete mode 100644 verification/test1/sr_lda_v1.uspp.F.UPF.json delete mode 100644 verification/test1/v_lda_v1.4.uspp.F.UPF.json delete mode 100644 verification/test2/He.json delete mode 100644 verification/test2/output_ref.json delete mode 100644 verification/test2/sirius.json delete mode 100644 verification/test3/F.pz-n-kjpaw_psl.0.1.UPF.json delete mode 100644 verification/test3/Li.pz-s-kjpaw_psl.0.2.1.UPF.json delete mode 100644 verification/test3/output_ref.json delete mode 100644 verification/test3/sirius.json delete mode 100644 verification/test4/F.pz-n-kjpaw_psl.0.1.UPF.json delete mode 100644 verification/test4/Li.pz-s-kjpaw_psl.0.2.1.UPF.json delete mode 100644 verification/test4/output_ref.json delete mode 100644 verification/test4/sirius.json delete mode 100644 verification/test5/ni_lda_v1.4.uspp.F.UPF.json delete mode 100644 verification/test5/o_lda_v1.2.uspp.F.UPF.json delete mode 100644 verification/test5/output_ref.json delete mode 100644 verification/test5/sirius.json delete mode 100644 verification/test6/fe_lda_v1.5.uspp.F.UPF.json delete mode 100644 verification/test6/output_ref.json delete mode 100644 verification/test6/sirius.json diff --git a/apps/dft_loop/sirius.scf.cpp b/apps/dft_loop/sirius.scf.cpp index b3b3ac08d..9ebbe6c8c 100644 --- a/apps/dft_loop/sirius.scf.cpp +++ b/apps/dft_loop/sirius.scf.cpp @@ -114,7 +114,7 @@ double ground_state(Simulation_context& ctx, double e1 = dict["ground_state"]["energy"]["total"]; double e2 = dict_ref["ground_state"]["energy"]["total"]; - if (std::abs(e1 - e2) > 1e-7) { + if (std::abs(e1 - e2) > 1e-6) { printf("total energy is different\n"); sirius::terminate(1); } diff --git a/verification/run_tests.x b/verification/run_tests.x deleted file mode 100755 index 4d06cdbd8..000000000 --- a/verification/run_tests.x +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -tests='test1 test2 test3 test4 test5 test6' - -for test in $tests; do - echo "running '${test}'" - cd ${test} - ../../apps/dft_loop/sirius.scf --test_against=output_ref.json - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - #exit ${err} - fi - cd ../ -done - -echo "All tests were passed correctly!" diff --git a/verification/run_tests_gpu.x b/verification/run_tests_gpu.x deleted file mode 100755 index 9407b66b5..000000000 --- a/verification/run_tests_gpu.x +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -tests='test1 test2 test3 test4 test5 test6' - -for test in $tests; do - echo "running '${test}'" - cd ${test} - ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --processing_unit=gpu - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} - fi - cd ../ -done - -echo "All tests were passed correctly!" diff --git a/verification/run_tests_parallel.x b/verification/run_tests_parallel.x deleted file mode 100755 index 64b2657b6..000000000 --- a/verification/run_tests_parallel.x +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -tests='test1 test2 test3 test4 test5 test6' - -for test in $tests; do - echo "running '${test}'" - cd ${test} - mpirun -np 4 ../../apps/dft_loop/sirius.scf --test_against=output_ref.json --std_evp_solver_name=scalapack --gen_evp_solver_name=scalapack --mpi_grid="2 2" - err=$? - - if [ ${err} == 0 ]; then - echo "OK" - else - echo "'${test}' failed" - exit ${err} - fi - cd ../ -done - -echo "All tests were passed correctly!" diff --git a/verification/test1/o_lda_v1.2.uspp.F.UPF.json b/verification/test1/o_lda_v1.2.uspp.F.UPF.json deleted file mode 100644 index 8836eb7f2..000000000 --- a/verification/test1/o_lda_v1.2.uspp.F.UPF.json +++ /dev/null @@ -1,272 +0,0 @@ -{ - "pseudo_potential": { - "radial_grid": [ - 0.0, 5.29635113499e-06, 1.0683236001e-05, 1.61622021457e-05, 2.17348235702e-05, 2.74027011807e-05, 3.31674632488e-05, 3.90307658791e-05, 4.49942934849e-05, 5.10597592724e-05, 5.72289057325e-05, 6.35035051415e-05, 6.98853600706e-05, 7.6376303903e-05, 8.29782013614e-05, 8.96929490432e-05, 9.65224759654e-05, 0.000103468744119, 0.000110533749032, 0.000117719520345, 0.000125028122389, 0.000132461654785, 0.000140022253043, 0.000147712089177, 0.000155533372328, 0.000163488349398, 0.0001715793057, 0.000179808565607, 0.000188178493228, 0.00019669149308, 0.000205350010784, 0.000214156533764, 0.000223113591964, 0.000232223758573, 0.000241489650766, 0.000250913930455, 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53b908a1e..000000000 --- a/verification/test4/sirius.json +++ /dev/null @@ -1,75 +0,0 @@ -{ - "control" : { - "cyclic_block_size" : 2, - "processing_unit" : "cpu", - "std_evp_solver_type" : "lapack", - "gen_evp_solver_type" : "lapack" - }, - - "parameters" : { - "electronic_structure_method" : "pseudopotential", - - "!num_fv_states" : 40, - - "xc_functionals" : ["XC_LDA_X", "XC_LDA_C_PZ"], - - "smearing_width" : 0.025, - - "use_symmetry" : true, - - "gamma_point" : true, - - "num_mag_dims" : 0, - - "gk_cutoff" : 6.0, - "pw_cutoff" : 20.00, - - "energy_tol" : 1e-8, - "potential_tol" : 1e-8, - - "num_dft_iter" : 100, - - "ngridk" : [1,1,1] - }, - - "iterative_solver" : { - "energy_tolerance" : 1e-2, - "residual_tolerance" : 1e-4, - "num_steps" : 20, - "subspace_size" : 4, - "type" : "davidson", - "converge_by_energy" : 1 - }, - - - "unit_cell" : { - - "lattice_vectors" : [ [0, 3.80402, 3.80402], - [3.80402, 0, 3.80402], - [3.80402, 3.80402, 0] - ], - - "atom_types" : ["Li", "F"], - - 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--git a/verification/test5/output_ref.json b/verification/test5/output_ref.json deleted file mode 100644 index e0b923010..000000000 --- a/verification/test5/output_ref.json +++ /dev/null @@ -1,133 +0,0 @@ -{ - "build_date": "Fri, 30 Jun 2017 11:53:21", - "comm_world_size": 1, - "git_hash": "af358b4c1ac4e05a4bc979db4d2a7bfa47362485", - "ground_state": { - "aw_cutoff": 7.0, - "band_gap": 0.0285163559345664, - "chemical_formula": "Ni2O2", - "core_leakage": 0.0, - "efermi": 0.518187215817506, - "energy": { - "bxc": -0.0443753250154696, - "core_eval_sum": 0.0, - "enuc": 0.0, - "eval_sum": -24.3834871571425, - "ewald": -238.919868302797, - "exc": -42.2105095808341, - "kin": 116.571288368672, - "total": -375.417421675867, - "veff": -140.910400200799, - "vha": 246.391025791998, - "vxc": -53.2919562609053 - }, - "fft_coarse_grid": [40,40,40], - "fft_grid": [64,64,64], - "mpi_grid": [1,1], - "num_atoms": 4, - "num_bands": 68, - "num_fv_states": 34, - "omega": 245.918806141068, - "pw_cutoff": 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"residual_tolerance" : 1e-6, - "num_steps" : 20, - "subspace_size" : 4, - "type" : "davidson", - "converge_by_energy" : 1 - }, - - "unit_cell" : { - - "lattice_vectors" : [ [5.5415878223, 0.0000000000, 0.0000000000], - [0.0000000000, 5.5415878223, 0.0000000000], - [0.0000000000, 0.0000000000, 5.5415878223] - ], - "lattice_vectors_scale" : 1.0, - - "atom_types" : ["Fe"], - - "atom_files" : { - "Fe" : "fe_lda_v1.5.uspp.F.UPF.json" - }, - - "atoms" : { - "Fe" : [ - [0.0, 0.0, 0.0, 0.0, 0.0, 1.0], - [0.5, 0.5, 0.5, 0.0, 0.0, 1.0] - ] - } - }, - - "mixer" : { - "beta" : 0.8, - "type" : "broyden1", - "max_history" : 8 - } - -} From 121ac61e819d68c96aa3842f97dc68f8fd0d8050 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 13:33:40 +0200 Subject: [PATCH 43/74] move directory --- {verification.vloc_qe => verification}/run_tests.x | 0 {verification.vloc_qe => verification}/run_tests_gpu.x | 0 {verification.vloc_qe => verification}/run_tests_parallel.x | 0 {verification.vloc_qe => verification}/run_tests_parallel_gpu.x | 0 .../test1/o_lda_v1.2.uspp.F.UPF.json | 0 {verification.vloc_qe => verification}/test1/output_ref.json | 0 {verification.vloc_qe => verification}/test1/sirius.json | 0 .../test1/sr_lda_v1.uspp.F.UPF.json | 0 .../test1/v_lda_v1.4.uspp.F.UPF.json | 0 {verification.vloc_qe => verification}/test2/He.json | 0 {verification.vloc_qe => verification}/test2/output_ref.json | 0 {verification.vloc_qe => verification}/test2/sirius.json | 0 .../test3/F.pz-n-kjpaw_psl.0.1.UPF.json | 0 .../test3/Li.pz-s-kjpaw_psl.0.2.1.UPF.json | 0 {verification.vloc_qe => verification}/test3/output_ref.json | 0 {verification.vloc_qe => verification}/test3/sirius.json | 0 .../test4/F.pz-n-kjpaw_psl.0.1.UPF.json | 0 .../test4/Li.pz-s-kjpaw_psl.0.2.1.UPF.json | 0 {verification.vloc_qe => verification}/test4/output_ref.json | 0 {verification.vloc_qe => verification}/test4/sirius.json | 0 .../test5/ni_lda_v1.4.uspp.F.UPF.json | 0 .../test5/o_lda_v1.2.uspp.F.UPF.json | 0 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a/verification.vloc_qe/test6/output_ref.json b/verification/test6/output_ref.json similarity index 100% rename from verification.vloc_qe/test6/output_ref.json rename to verification/test6/output_ref.json diff --git a/verification.vloc_qe/test6/sirius.json b/verification/test6/sirius.json similarity index 100% rename from verification.vloc_qe/test6/sirius.json rename to verification/test6/sirius.json diff --git a/verification.vloc_qe/test7/ni_pbe_v1.4.uspp.F.UPF.json b/verification/test7/ni_pbe_v1.4.uspp.F.UPF.json similarity index 100% rename from verification.vloc_qe/test7/ni_pbe_v1.4.uspp.F.UPF.json rename to verification/test7/ni_pbe_v1.4.uspp.F.UPF.json diff --git a/verification.vloc_qe/test7/output_ref.json b/verification/test7/output_ref.json similarity index 100% rename from verification.vloc_qe/test7/output_ref.json rename to verification/test7/output_ref.json diff --git a/verification.vloc_qe/test7/sirius.json b/verification/test7/sirius.json similarity index 100% rename from verification.vloc_qe/test7/sirius.json rename to verification/test7/sirius.json diff --git a/verification.vloc_qe/test8/si_lda_v1.uspp.F.UPF.json b/verification/test8/si_lda_v1.uspp.F.UPF.json similarity index 100% rename from verification.vloc_qe/test8/si_lda_v1.uspp.F.UPF.json rename to verification/test8/si_lda_v1.uspp.F.UPF.json diff --git a/verification.vloc_qe/test8/sirius.json b/verification/test8/sirius.json similarity index 100% rename from verification.vloc_qe/test8/sirius.json rename to verification/test8/sirius.json From 9892e3d88d6f01a0bb2305bbd70357595b9acdf4 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 16:41:15 +0200 Subject: [PATCH 44/74] continue to debug Gamma-point case --- src/SDDK/linalg.hpp | 33 ++++++++++++++++++++++++++++----- src/SDDK/scalapack.h | 12 ++++++++++++ src/SDDK/wf_ortho.hpp | 20 +++++++++++--------- 3 files changed, 51 insertions(+), 14 deletions(-) diff --git a/src/SDDK/linalg.hpp b/src/SDDK/linalg.hpp index de03c1d4f..7ca50d056 100644 --- a/src/SDDK/linalg.hpp +++ b/src/SDDK/linalg.hpp @@ -201,7 +201,10 @@ class linalg: public linalg_base template static void gemr2d(ftn_int m, ftn_int n, dmatrix& A, ftn_int ia, ftn_int ja, - dmatrix& B, ftn_int ib, ftn_int jb, ftn_int gcontext); + dmatrix& B, ftn_int ib, ftn_int jb, ftn_int gcontext); + + template + static void geqrf(ftn_int m, ftn_int n, dmatrix& A, ftn_int ia, ftn_int ja); }; #ifdef __GPU @@ -478,15 +481,13 @@ inline void linalg::heinv(ftn_int n, matrix ipiv(n); int info = hetrf(n, A.at(), A.ld(), &ipiv[0]); - if (info) - { + if (info) { printf("hetrf returned %i\n", info); exit(-1); } info = hetri(n, A.at(), A.ld(), &ipiv[0]); - if (info) - { + if (info) { printf("hetri returned %i\n", info); exit(-1); } @@ -799,6 +800,28 @@ inline ftn_int linalg::trtri(ftn_int n, dmatrix(), &ia, &ja, const_cast(A.descriptor()), &info, (ftn_len)1, (ftn_len)1); return info; } + +template <> +inline void linalg::geqrf(ftn_int m, ftn_int n, dmatrix& A, ftn_int ia, ftn_int ja) +{ + ia++; ja++; + ftn_int lwork = -1; + double_complex z; + ftn_int info; + FORTRAN(pzgeqrf)(&m, &n, A.at(), &ia, &ja, const_cast(A.descriptor()), &z, &z, &lwork, &info); + lwork = static_cast(z.real() + 1); + std::vector work(lwork); + std::vector tau(std::max(m, n)); + FORTRAN(pzgeqrf)(&m, &n, A.at(), &ia, &ja, const_cast(A.descriptor()), tau.data(), work.data(), &lwork, &info); +} + +template <> +inline void linalg::geqrf(ftn_int m, ftn_int n, dmatrix& A, ftn_int ia, ftn_int ja) +{ + printf("implement linalg::geqrf\n"); + exit(-1); +} + #else template<> inline void linalg::gemm(int transa, int transb, ftn_int m, ftn_int n, ftn_int k, diff --git a/src/SDDK/scalapack.h b/src/SDDK/scalapack.h index 99e4207d8..142c506fc 100644 --- a/src/SDDK/scalapack.h +++ b/src/SDDK/scalapack.h @@ -556,6 +556,18 @@ void FORTRAN(pztrtri)(ftn_char UPLO, ftn_len UPLO_len, ftn_len DIAG_len); +void FORTRAN(pzgeqrf)(ftn_int* M, + ftn_int* N, + ftn_double_complex* A, + ftn_int* IA, + ftn_int* JA, + ftn_int* DESCA, + ftn_double_complex* TAU, + ftn_double_complex* WORK, + ftn_int* LWORK, + ftn_int* INFO); + + } #endif diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index f230d2d93..321b6798b 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -204,12 +204,14 @@ inline void orthogonalize(device_t pu__, transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } - if (false) { + if (true) { inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); + linalg::geqrf(n__, n__, o__, 0, 0); auto diag = o__.get_diag(n__); if (o__.blacs_grid().comm().rank() == 0) { + printf("diagonal of R-factor\n"); for (int i = 0; i < n__; i++) { if (std::abs(diag[i]) < 1e-6) { std::cout << "small norm: " << i << " " << diag[i] << std::endl; @@ -217,16 +219,16 @@ inline void orthogonalize(device_t pu__, } } - std::vector eo(n__); - dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); + //std::vector eo(n__); + //dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); - Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); - evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), - o__.num_rows_local(), o__.num_cols_local()); + //Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); + //evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), + // o__.num_rows_local(), o__.num_cols_local()); - if (o__.blacs_grid().comm().rank() == 0) { - std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; - } + //if (o__.blacs_grid().comm().rank() == 0) { + // std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; + //} } /* orthogonalize new n__ x n__ block */ From a9e5595ac46221e960239048a5aa75909320c37d Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 16:57:06 +0200 Subject: [PATCH 45/74] real case --- src/SDDK/linalg.hpp | 13 ++++++++++--- src/SDDK/scalapack.h | 11 +++++++++++ 2 files changed, 21 insertions(+), 3 deletions(-) diff --git a/src/SDDK/linalg.hpp b/src/SDDK/linalg.hpp index 7ca50d056..8879a5fce 100644 --- a/src/SDDK/linalg.hpp +++ b/src/SDDK/linalg.hpp @@ -806,7 +806,7 @@ inline void linalg::geqrf(ftn_int m, ftn_int n, dmatrix { ia++; ja++; ftn_int lwork = -1; - double_complex z; + ftn_double_complex z; ftn_int info; FORTRAN(pzgeqrf)(&m, &n, A.at(), &ia, &ja, const_cast(A.descriptor()), &z, &z, &lwork, &info); lwork = static_cast(z.real() + 1); @@ -818,8 +818,15 @@ inline void linalg::geqrf(ftn_int m, ftn_int n, dmatrix template <> inline void linalg::geqrf(ftn_int m, ftn_int n, dmatrix& A, ftn_int ia, ftn_int ja) { - printf("implement linalg::geqrf\n"); - exit(-1); + ia++; ja++; + ftn_int lwork = -1; + ftn_double z; + ftn_int info; + FORTRAN(pdgeqrf)(&m, &n, A.at(), &ia, &ja, const_cast(A.descriptor()), &z, &z, &lwork, &info); + lwork = static_cast(z + 1); + std::vector work(lwork); + std::vector tau(std::max(m, n)); + FORTRAN(pdgeqrf)(&m, &n, A.at(), &ia, &ja, const_cast(A.descriptor()), tau.data(), work.data(), &lwork, &info); } #else diff --git a/src/SDDK/scalapack.h b/src/SDDK/scalapack.h index 142c506fc..e9aa94020 100644 --- a/src/SDDK/scalapack.h +++ b/src/SDDK/scalapack.h @@ -556,6 +556,17 @@ void FORTRAN(pztrtri)(ftn_char UPLO, ftn_len UPLO_len, ftn_len DIAG_len); +void FORTRAN(pdgeqrf)(ftn_int* M, + ftn_int* N, + ftn_double* A, + ftn_int* IA, + ftn_int* JA, + ftn_int* DESCA, + ftn_double* TAU, + ftn_double* WORK, + ftn_int* LWORK, + ftn_int* INFO); + void FORTRAN(pzgeqrf)(ftn_int* M, ftn_int* N, ftn_double_complex* A, From c13f20615bf0056d0772ba1b9c2aaa169cd77e1b Mon Sep 17 00:00:00 2001 From: toxa81 Date: Fri, 11 Aug 2017 17:42:24 +0200 Subject: [PATCH 46/74] tweak the verbosity --- src/Band/diagonalize.hpp | 28 ++++++++++++++++------------ src/Band/residuals.hpp | 2 +- 2 files changed, 17 insertions(+), 13 deletions(-) diff --git a/src/Band/diagonalize.hpp b/src/Band/diagonalize.hpp index 0e04a67e6..dc0e450a5 100644 --- a/src/Band/diagonalize.hpp +++ b/src/Band/diagonalize.hpp @@ -85,7 +85,7 @@ inline void Band::diag_fv_full_potential_exact(K_point* kp, Potential const& pot t.stop(); kp->set_fv_eigen_values(&eval[0]); - if (ctx_.control().verbosity_ >= 3 && kp->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 4 && kp->comm().rank() == 0) { for (int i = 0; i < ctx_.num_fv_states(); i++) { DUMP("eval[%i]=%20.16f", i, eval[i]); } @@ -362,10 +362,12 @@ inline void Band::get_singular_components(K_point* kp__) const TERMINATE(s); } - if (ctx_.control().verbosity_ > 2 && kp__->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { DUMP("step: %i, current subspace size: %i, maximum subspace size: %i", k, N, num_phi); - for (int i = 0; i < ncomp; i++) { - DUMP("eval[%i]=%20.16f, diff=%20.16f", i, eval[i], std::abs(eval[i] - eval_old[i])); + if (ctx_.control().verbosity_ >= 4) { + for (int i = 0; i < ncomp; i++) { + DUMP("eval[%i]=%20.16f, diff=%20.16f", i, eval[i], std::abs(eval[i] - eval_old[i])); + } } } @@ -387,7 +389,7 @@ inline void Band::get_singular_components(K_point* kp__) const break; } else { /* otherwise, set Psi as a new trial basis */ - if (ctx_.control().verbosity_ > 2 && kp__->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { DUMP("subspace size limit reached"); } @@ -537,7 +539,7 @@ inline void Band::diag_fv_full_potential_davidson(K_point* kp) const /* number of newly added basis functions */ int n = nlo + ncomp + num_bands; - if (ctx_.control().verbosity_ > 2 && kp->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp->comm().rank() == 0) { DUMP("iterative solver tolerance: %18.12f", ctx_.iterative_solver_tolerance()); } @@ -571,10 +573,12 @@ inline void Band::diag_fv_full_potential_davidson(K_point* kp) const TERMINATE(s); } - if (ctx_.control().verbosity_ > 2 && kp->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp->comm().rank() == 0) { DUMP("step: %i, current subspace size: %i, maximum subspace size: %i", k, N, num_phi); - for (int i = 0; i < num_bands; i++) { - DUMP("eval[%i]=%20.16f, diff=%20.16f", i, eval[i], std::abs(eval[i] - eval_old[i])); + if (ctx_.control().verbosity_ >= 4) { + for (int i = 0; i < num_bands; i++) { + DUMP("eval[%i]=%20.16f, diff=%20.16f", i, eval[i], std::abs(eval[i] - eval_old[i])); + } } } @@ -596,7 +600,7 @@ inline void Band::diag_fv_full_potential_davidson(K_point* kp) const break; } else { /* otherwise, set Psi as a new trial basis */ - if (ctx_.control().verbosity_ > 2 && kp->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp->comm().rank() == 0) { DUMP("subspace size limit reached"); } @@ -830,7 +834,7 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, if (ctx_.control().verbosity_ >= 2 && kp__->comm().rank() == 0) { DUMP("step: %i, current subspace size: %i, maximum subspace size: %i", k, N, num_phi); - if (ctx_.control().verbosity_ >= 3) { + if (ctx_.control().verbosity_ >= 4) { for (int i = 0; i < num_bands; i++) { DUMP("eval[%i]=%20.16f, diff=%20.16f, occ=%20.16f", i, eval[i], std::abs(eval[i] - eval_old[i]), kp__->band_occupancy(i + ispin_step * ctx_.num_fv_states())); @@ -860,7 +864,7 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, if (n <= itso.min_num_res_ || k == (itso.num_steps_ - 1)) { break; } else { /* otherwise, set Psi as a new trial basis */ - if (ctx_.control().verbosity_ > 2 && kp__->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { DUMP("subspace size limit reached"); } hmlt_old.zero(); diff --git a/src/Band/residuals.hpp b/src/Band/residuals.hpp index c111aa1cb..08dcd61a0 100644 --- a/src/Band/residuals.hpp +++ b/src/Band/residuals.hpp @@ -357,7 +357,7 @@ int Band::residuals_common(K_point* kp__, n++; } } - if (ctx_.control().verbosity_ > 2 && kp__->comm().rank() == 0) { + if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { DUMP("initial and final number of residuals : %i %i", nmax, n); } } else { From 146e610e5631718ddf6c19bb6beb923af0199690 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Mon, 14 Aug 2017 10:38:42 +0200 Subject: [PATCH 47/74] fix --- src/Band/initialize_subspace.hpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index 83cd12819..54cdd9347 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -372,6 +372,13 @@ inline void Band::initialize_subspace(K_point* } } + if (ctx_.control().print_checksum_) { + for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { + auto cs = kp__->spinor_wave_functions(ispn).checksum(0, num_bands); + DUMP("checksum(spinor_wave_functions_%i): %18.10f %18.10f", ispn, cs.real(), cs.imag()); + } + } + #ifdef __GPU if (ctx_.processing_unit() == GPU) { for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { @@ -383,13 +390,6 @@ inline void Band::initialize_subspace(K_point* } #endif - if (ctx_.control().print_checksum_) { - for (int ispn = 0; ispn < ctx_.num_spins(); ispn++) { - auto cs = kp__->spinor_wave_functions(ispn).checksum(0, num_bands); - DUMP("checksum(spinor_wave_functions_%i): %18.10f %18.10f", ispn, cs.real(), cs.imag()); - } - } - kp__->beta_projectors().dismiss(); ctx_.fft_coarse().dismiss(); } From 583c31abfb04bafc5283780ff948172394ca59a4 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Mon, 14 Aug 2017 11:12:29 +0200 Subject: [PATCH 48/74] better checksum output --- src/Density/generate_rho_aug.hpp | 5 ++++- src/Potential/generate_d_operator_matrix.hpp | 4 +++- src/band.h | 4 +++- 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/src/Density/generate_rho_aug.hpp b/src/Density/generate_rho_aug.hpp index 554a4591b..4981c5c3c 100644 --- a/src/Density/generate_rho_aug.hpp +++ b/src/Density/generate_rho_aug.hpp @@ -124,7 +124,10 @@ inline void Density::generate_rho_aug(mdarray& rho_aug__) if (ctx_.control().print_checksum_) { auto cs = rho_aug__.checksum(); - DUMP("checksum(rho_aug): %20.14f %20.14f", cs.real(), cs.imag()); + ctx_.comm().allreduce(&cs, 1); + if (ctx_.comm().rank() == 0) { + print_checksum("rho_aug", cs); + } } } diff --git a/src/Potential/generate_d_operator_matrix.hpp b/src/Potential/generate_d_operator_matrix.hpp index 2acc3544e..b45910291 100644 --- a/src/Potential/generate_d_operator_matrix.hpp +++ b/src/Potential/generate_d_operator_matrix.hpp @@ -152,7 +152,9 @@ inline void Potential::generate_D_operator_matrix() if (ctx_.control().print_checksum_) { auto cs = d_tmp.checksum(); - DUMP("checksum(d_mtrx): %18.10f", cs); + if (ctx_.comm().rank() == 0) { + print_checksum("D-op matrix of valence", cs); + } } #pragma omp parallel for schedule(static) diff --git a/src/band.h b/src/band.h index ac26726a1..c3e11b1ec 100644 --- a/src/band.h +++ b/src/band.h @@ -302,7 +302,9 @@ class Band } } mtrx__.blacs_grid().comm().allreduce(&cs, 1); - DUMP("checksum(subspace_mtrx): %18.10f %18.10f", cs.real(), cs.imag()); + if (mtrx__.blacs_grid().comm().rank() == 0) { + print_checksum("subspace_mtrx", cs); + } } mtrx__.make_real_diag(N__ + n__); From 5e8a296d16ceafd8c3a34f3cb017158411740e51 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Mon, 14 Aug 2017 14:30:25 +0200 Subject: [PATCH 49/74] more output to debug gamma-point case --- src/Band/residuals.hpp | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/src/Band/residuals.hpp b/src/Band/residuals.hpp index 08dcd61a0..878090860 100644 --- a/src/Band/residuals.hpp +++ b/src/Band/residuals.hpp @@ -270,7 +270,7 @@ Band::residuals_aux(K_point* kp__, return std::move(res_norm); } -template +template int Band::residuals_common(K_point* kp__, int ispn__, int N__, @@ -278,11 +278,11 @@ int Band::residuals_common(K_point* kp__, std::vector& eval__, std::vector& eval_old__, dmatrix& evec__, - wave_functions_t& hphi__, - wave_functions_t& ophi__, - wave_functions_t& hpsi__, - wave_functions_t& opsi__, - wave_functions_t& res__, + W& hphi__, + W& ophi__, + W& hpsi__, + W& opsi__, + W& res__, mdarray& h_diag__, mdarray& o_diag__) const { @@ -341,7 +341,7 @@ int Band::residuals_common(K_point* kp__, evec_tmp.allocate(memory_t::device); } /* compute H\Psi_{i} = \sum_{mu} H\phi_{mu} * Z_{mu, i} and O\Psi_{i} = \sum_{mu} O\phi_{mu} * Z_{mu, i} */ - transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec_tmp, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, n); + transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec_tmp, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, n); auto res_norm = residuals_aux(kp__, ispn__, n, eval_tmp, hpsi__, opsi__, res__, h_diag__, o_diag__); @@ -362,7 +362,7 @@ int Band::residuals_common(K_point* kp__, } } else { /* compute H\Psi_{i} = \sum_{mu} H\phi_{mu} * Z_{mu, i} and O\Psi_{i} = \sum_{mu} O\phi_{mu} * Z_{mu, i} */ - transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec__, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, num_bands__); + transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec__, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, num_bands__); auto res_norm = residuals_aux(kp__, ispn__, num_bands__, eval__, hpsi__, opsi__, res__, h_diag__, o_diag__); @@ -375,8 +375,15 @@ int Band::residuals_common(K_point* kp__, res__.copy_from(res__, i, 1, n, ctx_.processing_unit()); } n++; + if (ctx_.control().verbosity_ >= 5) { + DUMP("norm(res(%i)): %18.12f, tolerance: %18.12f", i, res_norm[i], tol); + } } } + + if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { + DUMP("number of residuals : %i", n); + } } return n; } From 15e02c425b860dc1d7e45e6a653f08d5c213a435 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 14:30:36 +0200 Subject: [PATCH 50/74] harmless debug output --- src/Band/residuals.hpp | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/Band/residuals.hpp b/src/Band/residuals.hpp index 878090860..2e717ee7d 100644 --- a/src/Band/residuals.hpp +++ b/src/Band/residuals.hpp @@ -266,6 +266,15 @@ Band::residuals_aux(K_point* kp__, for (int ispn = 0; ispn < num_sc; ispn++) { normalize_res(pu, num_bands__, res__.component(ispn), p_norm); } + + if (ctx_.control().verbosity_ >= 5) { + auto n_norm = res__.l2norm(num_bands__); + if (kp__->comm().rank() == 0) { + for (int i = 0; i < num_bands__; i++) { + DUMP("norms of residual %i: %18.12f %18.12f %18.12f", i, res_norm[i], p_norm[i], n_norm[i]); + } + } + } return std::move(res_norm); } From 43f7b7d2b18b831a709b70edd42f35fe92a38e2d Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 14:36:26 +0200 Subject: [PATCH 51/74] yet another way to initialize subspace --- src/Band/initialize_subspace.hpp | 70 ++++++++++++++++++++------------ 1 file changed, 45 insertions(+), 25 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index 54cdd9347..f19fcba5b 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -196,42 +196,60 @@ inline void Band::initialize_subspace(K_point* } } } - + + /* fill remaining wave-functions with pseudo-random guess */ assert(kp__->num_gkvec() > num_phi + 10); #pragma omp parallel for schedule(static) for (int i = 0; i < num_phi - num_ao__; i++) { + //== for (int igk_loc = 0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { + //== /* global index of G+k vector */ + //== int igk = kp__->idxgk(igk_loc); + //== if (igk == i + 1) { + //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; + //== } + //== if (igk == i + 2) { + //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.5; + //== } + //== if (igk == i + 3) { + //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.25; + //== } + //== } for (int igk_loc = 0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { /* global index of G+k vector */ int igk = kp__->idxgk(igk_loc); - if (igk == i + 1) { - phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; - } - if (igk == i + 2) { - phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.5; + /* G-vector */ + auto G = kp__->gkvec().gvec(igk); + /* index of G-vector */ + int ig = ctx_.gvec().index_by_gvec(G); + + if (ig == -1) { + ig = ctx_.gvec().index_by_gvec(G * (-1)); } - if (igk == i + 3) { - phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.25; + + if (ig >= 0 && ctx_.gvec().shell(ig) == i + 1) { + phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; } } } - std::vector tmp(1024); - for (int i = 0; i < 1024; i++) { - tmp[i] = type_wrapper::random(); - } - - int igk0{0}; - if (kp__->comm().rank() == 0) { - igk0 = 1; - } - #pragma omp parallel for schedule(static) - for (int i = 0; i < num_phi; i++) { - for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { - /* global index of G+k vector */ - int igk = kp__->idxgk(igk_loc); - phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0x3FF] * 1e-5; - } - } + //std::vector tmp(1024); + //for (int i = 0; i < 1024; i++) { + // tmp[i] = type_wrapper::random(); + //} + // + //int igk0{0}; + //if (kp__->comm().rank() == 0) { + // igk0 = 1; + //} + //#pragma omp parallel for schedule(static) + //for (int i = 0; i < num_phi; i++) { + // for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { + // /* global index of G+k vector */ + // int igk = kp__->idxgk(igk_loc); + // phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0x3FF] * 1e-5; + // } + //} + if (ctx_.num_mag_dims() == 3) { phi.component(1).copy_from(phi.component(0), 0, num_phi, num_phi, CPU); } @@ -330,6 +348,8 @@ inline void Band::initialize_subspace(K_point* /* setup eigen-value problem */ set_subspace_mtrx(num_sc, 0, num_phi_tot, phi, hphi, hmlt, hmlt_old); + + //hmlt.serialize("hmlt", num_phi_tot); /* solve generalized eigen-value problem with the size N */ if (std_evp_solver().solve(num_phi_tot, num_bands, From 5c8186e5244694fb8403c5d95a0e77eff1150f42 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 14:37:21 +0200 Subject: [PATCH 52/74] round off complex numbers --- src/utils.h | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/utils.h b/src/utils.h index 56475e38f..f57c78d86 100644 --- a/src/utils.h +++ b/src/utils.h @@ -386,6 +386,11 @@ class Utils return a0 + b; } + inline static double_complex round(double_complex a__, int n__) + { + return double_complex(round(a__.real(), n__), round(a__.imag(), n__)); + } + template inline static int sign(T val) { From 17ae65343e9ba631823e75a4c90bb250b874d587 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 14:37:43 +0200 Subject: [PATCH 53/74] small bug fix in the cuda code --- src/Kernels/residuals_aux.cu | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/src/Kernels/residuals_aux.cu b/src/Kernels/residuals_aux.cu index cbae1957a..543f2a904 100644 --- a/src/Kernels/residuals_aux.cu +++ b/src/Kernels/residuals_aux.cu @@ -186,16 +186,17 @@ __global__ void add_square_sum_gpu_kernel __syncthreads(); } - if (!reduced__) { - result__[blockIdx.x] += sdata[0]; - } - else { - if (mpi_rank__ == 0) { - double x = wf__[array2D_offset(0, blockIdx.x, num_rows_loc__)].x; - result__[blockIdx.x] += (2 * sdata[0] - x * x); - } - else { - result__[blockIdx.x] += 2 * sdata[0]; + if (threadIdx.x == 0) { + if (!reduced__) { + result__[blockIdx.x] += sdata[0]; + } else { + if (mpi_rank__ == 0) { + double x = wf__[array2D_offset(0, blockIdx.x, num_rows_loc__)].x; + result__[blockIdx.x] += (2 * sdata[0] - x * x); + } + else { + result__[blockIdx.x] += 2 * sdata[0]; + } } } } From fbff3ae91ab6e1b764f6b20de19fc379946fb8c4 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:07:18 +0200 Subject: [PATCH 54/74] new kernel --- src/Kernels/residuals_aux.cu | 41 ++++++++++++++++++++++-------------- 1 file changed, 25 insertions(+), 16 deletions(-) diff --git a/src/Kernels/residuals_aux.cu b/src/Kernels/residuals_aux.cu index 543f2a904..a8ace884c 100644 --- a/src/Kernels/residuals_aux.cu +++ b/src/Kernels/residuals_aux.cu @@ -221,14 +221,11 @@ extern "C" void add_square_sum_gpu(cuDoubleComplex* wf__, ); } -__global__ void apply_preconditioner_gpu_kernel -( - int const num_rows_loc__, - double const* eval__, - double const* h_diag__, - double const* o_diag__, - cuDoubleComplex* res__ -) +__global__ void apply_preconditioner_gpu_kernel(int const num_rows_loc__, + double const* eval__, + double const* h_diag__, + double const* o_diag__, + cuDoubleComplex* res__) { int j = blockIdx.x * blockDim.x + threadIdx.x; int ibnd = blockIdx.y; @@ -251,14 +248,26 @@ extern "C" void apply_preconditioner_gpu(cuDoubleComplex* res__, dim3 grid_t(64); dim3 grid_b(num_blocks(num_rows_loc__, grid_t.x), num_bands__); - apply_preconditioner_gpu_kernel <<>> - ( - num_rows_loc__, - eval__, - h_diag__, - o_diag__, - res__ - ); + apply_preconditioner_gpu_kernel <<>> (num_rows_loc__, eval__, h_diag__, o_diag__, res__); +} + +__global__ void make_real_g0_gpu_kernel(cuDoubleComplex* res__, + int ld__) +{ + cuDoubleComplex z = res__[array2D_offset(0, blockIdx.x, ld__)]; + if (threadIdx.x == 0) { + res__[array2D_offset(0, blockIdx.x, ld__)] = make_cuDoubleComplex(z.x, 0); + } +} + +extern "C" void make_real_g0_gpu(cuDoubleComplex* res__, + int ld__, + int n__) +{ + dim3 grid_t(32); + dim3 grid_b(n__); + + make_real_g0_gpu_kernel <<>> (res__, ld__); } From 8385c88db1cb7110f213317190aaf15bbe6a6272 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:17:16 +0200 Subject: [PATCH 55/74] a minor change --- src/Band/get_h_o_diag.hpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/Band/get_h_o_diag.hpp b/src/Band/get_h_o_diag.hpp index 3fae27701..4a9e9922a 100644 --- a/src/Band/get_h_o_diag.hpp +++ b/src/Band/get_h_o_diag.hpp @@ -218,11 +218,9 @@ Band::get_o_diag(K_point* kp__, } } } - #ifdef __GPU if (ctx_.processing_unit() == GPU) { o_diag.allocate(memory_t::device); - o_diag.copy_to_device(); + o_diag.copy(); } - #endif return std::move(o_diag); } From 113e13cf2b7507f0d4bb897acc66244dc552f3f4 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:17:49 +0200 Subject: [PATCH 56/74] pass pu to transform() --- src/Band/diagonalize.hpp | 31 ++++++++++++++++++++++++++----- 1 file changed, 26 insertions(+), 5 deletions(-) diff --git a/src/Band/diagonalize.hpp b/src/Band/diagonalize.hpp index dc0e450a5..564ea0cf4 100644 --- a/src/Band/diagonalize.hpp +++ b/src/Band/diagonalize.hpp @@ -382,7 +382,7 @@ inline void Band::get_singular_components(K_point* kp__) const sddk::timer t1("sirius::Band::diag_fv_full_potential_davidson|update_phi"); /* recompute wave-functions */ /* \Psi_{i} = \sum_{mu} \phi_{mu} * Z_{mu, i} */ - transform(phi, 0, N, evec, 0, 0, psi, 0, ncomp); + transform(ctx_.processing_unit(), phi, 0, N, evec, 0, 0, psi, 0, ncomp); /* exit the loop if the eigen-vectors are converged or this is a last iteration */ if (n <= itso.min_num_res_ || k == (itso.num_steps_ - 1)) { @@ -593,7 +593,7 @@ inline void Band::diag_fv_full_potential_davidson(K_point* kp) const sddk::timer t1("sirius::Band::diag_fv_full_potential_davidson|update_phi"); /* recompute wave-functions */ /* \Psi_{i} = \sum_{mu} \phi_{mu} * Z_{mu, i} */ - transform(phi, 0, N, evec, 0, 0, psi, 0, num_bands); + transform(ctx_.processing_unit(), phi, 0, N, evec, 0, 0, psi, 0, num_bands); /* exit the loop if the eigen-vectors are converged or this is a last iteration */ if (n <= itso.min_num_res_ || k == (itso.num_steps_ - 1)) { @@ -745,6 +745,17 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, auto h_diag = get_h_diag(kp__, *local_op_, d_op__); auto o_diag = get_o_diag(kp__, q_op__); + if (ctx_.control().print_checksum_) { + auto cs1 = h_diag.checksum(); + auto cs2 = o_diag.checksum(); + kp__->comm().allreduce(&cs1, 1); + kp__->comm().allreduce(&cs2, 1); + if (kp__->comm().rank() == 0) { + print_checksum("h_diag", cs1); + print_checksum("o_diag", cs2); + } + } + sddk::timer t3("sirius::Band::diag_pseudo_potential_davidson|iter"); for (int ispin_step = 0; ispin_step < num_spin_steps; ispin_step++) { @@ -779,6 +790,16 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, * N is the number of previous basis functions * n is the number of new basis functions */ set_subspace_mtrx(num_sc, N, n, phi, hphi, hmlt, hmlt_old); + + //== static int counter{0}; + //== std::stringstream s; + //== if (ctx_.processing_unit() == CPU) { + //== s<<"hmlt_cpu"<= 1) { double max_diff = Utils::check_hermitian(hmlt, N + n); @@ -855,9 +876,9 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, /* recompute wave-functions */ /* \Psi_{i} = \sum_{mu} \phi_{mu} * Z_{mu, i} */ if (nc_mag) { - transform(1.0, {&phi}, 0, N, evec, 0, 0, 0.0, {&psi}, 0, num_bands); + transform(ctx_.processing_unit(), 1.0, {&phi}, 0, N, evec, 0, 0, 0.0, {&psi}, 0, num_bands); } else { - transform(phi.component(0), 0, N, evec, 0, 0, psi.component(ispin_step), 0, num_bands); + transform(ctx_.processing_unit(), phi.component(0), 0, N, evec, 0, 0, psi.component(ispin_step), 0, num_bands); } /* exit the loop if the eigen-vectors are converged or this is a last iteration */ @@ -880,7 +901,7 @@ inline void Band::diag_pseudo_potential_davidson(K_point* kp__, /* need to compute all hpsi and opsi states (not only unconverged) */ if (converge_by_energy) { - transform(1.0, std::vector({&hphi, &ophi}), 0, N, evec, 0, 0, 0.0, {&hpsi, &opsi}, 0, num_bands); + transform(ctx_.processing_unit(), 1.0, std::vector({&hphi, &ophi}), 0, N, evec, 0, 0, 0.0, {&hpsi, &opsi}, 0, num_bands); } /* update basis functions, hphi and ophi */ From 9d774dc6a2b3cd972a8fd6f009e158ca1388644c Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:18:07 +0200 Subject: [PATCH 57/74] pass pu to transform() --- src/Band/initialize_subspace.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index f19fcba5b..feaaa0b60 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -382,9 +382,9 @@ inline void Band::initialize_subspace(K_point* /* compute wave-functions */ /* \Psi_{i} = \sum_{mu} \phi_{mu} * Z_{mu, i} */ if (ctx_.num_mag_dims() == 3) { - transform(1.0, {&phi}, 0, num_phi_tot, evec, 0, 0, 0.0, {&kp__->spinor_wave_functions()}, 0, num_bands); + transform(ctx_.processing_unit(), 1.0, {&phi}, 0, num_phi_tot, evec, 0, 0, 0.0, {&kp__->spinor_wave_functions()}, 0, num_bands); } else { - transform(phi.component(0), 0, num_phi, evec, 0, 0, kp__->spinor_wave_functions(ispn_step), 0, num_bands); + transform(ctx_.processing_unit(), phi.component(0), 0, num_phi, evec, 0, 0, kp__->spinor_wave_functions(ispn_step), 0, num_bands); } for (int j = 0; j < num_bands; j++) { From f14fd5166b0e1175baca188d0865b954c08fa043 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:20:59 +0200 Subject: [PATCH 58/74] important fix for gamm-point GPU case --- src/Band/residuals.hpp | 57 ++++++++++++++++++++++++++---------------- 1 file changed, 36 insertions(+), 21 deletions(-) diff --git a/src/Band/residuals.hpp b/src/Band/residuals.hpp index 2e717ee7d..65b8baeb4 100644 --- a/src/Band/residuals.hpp +++ b/src/Band/residuals.hpp @@ -26,6 +26,10 @@ extern "C" void apply_preconditioner_gpu(double_complex* res__, double* eval__, double* h_diag__, double* o_diag__); + +extern "C" void make_real_g0_gpu(double_complex* res__, + int ld__, + int n__); #endif static void compute_res(device_t pu__, @@ -248,13 +252,13 @@ Band::residuals_aux(K_point* kp__, } /* compute norm */ - auto res_norm = res__.l2norm(num_bands__); + auto res_norm = res__.l2norm(pu, num_bands__); for (int ispn = 0; ispn < num_sc; ispn++) { apply_p(pu, num_bands__, ctx_.num_mag_dims() == 3 ? ispn : ispn__, res__.component(ispn), h_diag__, o_diag__, eval); } - auto p_norm = res__.l2norm(num_bands__); + auto p_norm = res__.l2norm(pu, num_bands__); for (int i = 0; i < num_bands__; i++) { p_norm[i] = 1.0 / p_norm[i]; } @@ -268,10 +272,10 @@ Band::residuals_aux(K_point* kp__, } if (ctx_.control().verbosity_ >= 5) { - auto n_norm = res__.l2norm(num_bands__); + auto n_norm = res__.l2norm(pu, num_bands__); if (kp__->comm().rank() == 0) { for (int i = 0; i < num_bands__; i++) { - DUMP("norms of residual %i: %18.12f %18.12f %18.12f", i, res_norm[i], p_norm[i], n_norm[i]); + DUMP("norms of residual %3i: %18.14f %24.14f %18.14f", i, res_norm[i], p_norm[i], n_norm[i]); } } } @@ -322,13 +326,6 @@ int Band::residuals_common(K_point* kp__, return 0; } - //if (n < 4) { - // printf("small number of residuals is found: %i\n", n); - // ev_idx = get_ev_idx(std::max(1e-12, itso.energy_tolerance_ * 0.01)); - // n = static_cast(ev_idx.size()); - // printf("new number of residuals: %i\n", n); - //} - std::vector eval_tmp(n); int bs = ctx_.cyclic_block_size(); @@ -350,7 +347,7 @@ int Band::residuals_common(K_point* kp__, evec_tmp.allocate(memory_t::device); } /* compute H\Psi_{i} = \sum_{mu} H\phi_{mu} * Z_{mu, i} and O\Psi_{i} = \sum_{mu} O\phi_{mu} * Z_{mu, i} */ - transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec_tmp, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, n); + transform(ctx_.processing_unit(), 1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec_tmp, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, n); auto res_norm = residuals_aux(kp__, ispn__, n, eval_tmp, hpsi__, opsi__, res__, h_diag__, o_diag__); @@ -371,7 +368,7 @@ int Band::residuals_common(K_point* kp__, } } else { /* compute H\Psi_{i} = \sum_{mu} H\phi_{mu} * Z_{mu, i} and O\Psi_{i} = \sum_{mu} O\phi_{mu} * Z_{mu, i} */ - transform(1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec__, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, num_bands__); + transform(ctx_.processing_unit(), 1.0, std::vector({&hphi__, &ophi__}), 0, N__, evec__, 0, 0, 0.0, {&hpsi__, &opsi__}, 0, num_bands__); auto res_norm = residuals_aux(kp__, ispn__, num_bands__, eval__, hpsi__, opsi__, res__, h_diag__, o_diag__); @@ -384,12 +381,8 @@ int Band::residuals_common(K_point* kp__, res__.copy_from(res__, i, 1, n, ctx_.processing_unit()); } n++; - if (ctx_.control().verbosity_ >= 5) { - DUMP("norm(res(%i)): %18.12f, tolerance: %18.12f", i, res_norm[i], tol); - } } } - if (ctx_.control().verbosity_ >= 3 && kp__->comm().rank() == 0) { DUMP("number of residuals : %i", n); } @@ -419,8 +412,19 @@ inline int Band::residuals(K_point* kp__, /* prevent numerical noise */ if (std::is_same::value && kp__->comm().rank() == 0) { - for (int i = 0; i < n; i++) { - res__.pw_coeffs().prime(0, i) = res__.pw_coeffs().prime(0, i).real(); + switch (ctx_.processing_unit()) { + case CPU: { + for (int i = 0; i < n; i++) { + res__.pw_coeffs().prime(0, i) = res__.pw_coeffs().prime(0, i).real(); + } + break; + } + case GPU: { + #ifdef __GPU + make_real_g0_gpu(res__.pw_coeffs().prime().at(), res__.pw_coeffs().prime().ld(), n); + #endif + break; + } } } @@ -464,8 +468,19 @@ inline int Band::residuals(K_point* kp__, /* prevent numerical noise */ /* this only happens for real wave-functions (Gamma-point case), non-magnetic or collinear magnetic */ if (std::is_same::value && kp__->comm().rank() == 0) { - for (int i = 0; i < n; i++) { - res__.component(0).pw_coeffs().prime(0, i) = res__.component(0).pw_coeffs().prime(0, i).real(); + switch (ctx_.processing_unit()) { + case CPU: { + for (int i = 0; i < n; i++) { + res__.component(0).pw_coeffs().prime(0, i) = res__.component(0).pw_coeffs().prime(0, i).real(); + } + break; + } + case GPU: { + #ifdef __GPU + make_real_g0_gpu(res__.component(0).pw_coeffs().prime().at(), res__.component(0).pw_coeffs().prime().ld(), n); + #endif + break; + } } } From ed020cce56b150aaa169ef35853aa15cd6b07b3f Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:21:12 +0200 Subject: [PATCH 59/74] pass pu to transform() --- src/K_point/generate_spinor_wave_functions.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/K_point/generate_spinor_wave_functions.hpp b/src/K_point/generate_spinor_wave_functions.hpp index 90409988e..4c19563f0 100644 --- a/src/K_point/generate_spinor_wave_functions.hpp +++ b/src/K_point/generate_spinor_wave_functions.hpp @@ -50,7 +50,7 @@ inline void K_point::generate_spinor_wave_functions() o = 0; } /* multiply consecutively up and dn blocks */ - transform(fv_states(), 0, nfv, sv_eigen_vectors_[s], o, 0, spinor_wave_functions(ispn), 0, nbnd); + transform(ctx_.processing_unit(), fv_states(), 0, nfv, sv_eigen_vectors_[s], o, 0, spinor_wave_functions(ispn), 0, nbnd); } #ifdef __GPU From 8498bdfb1a7a8f951ca77f43df2e303a3afdff9c Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:22:03 +0200 Subject: [PATCH 60/74] checksums --- src/Potential/generate_d_operator_matrix.hpp | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/src/Potential/generate_d_operator_matrix.hpp b/src/Potential/generate_d_operator_matrix.hpp index b45910291..3787362ef 100644 --- a/src/Potential/generate_d_operator_matrix.hpp +++ b/src/Potential/generate_d_operator_matrix.hpp @@ -150,11 +150,9 @@ inline void Potential::generate_D_operator_matrix() comm_.allreduce(d_tmp.at(), static_cast(d_tmp.size())); - if (ctx_.control().print_checksum_) { + if (ctx_.control().print_checksum_ && ctx_.comm().rank() == 0) { auto cs = d_tmp.checksum(); - if (ctx_.comm().rank() == 0) { - print_checksum("D-op matrix of valence", cs); - } + print_checksum("D-op matrix of valence", cs); } #pragma omp parallel for schedule(static) @@ -193,4 +191,13 @@ inline void Potential::generate_D_operator_matrix() } } } + + if (ctx_.control().print_checksum_ && ctx_.comm().rank() == 0) { + for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) { + auto cs = unit_cell_.atom(ia).d_mtrx().checksum(); + std::stringstream s; + s << "atom_" << ia; + print_checksum(s.str(), cs); + } + } } From 38ffe88f1c1cb64df8807f8909786064fd60a44f Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:22:21 +0200 Subject: [PATCH 61/74] checksums --- src/Potential/poisson.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Potential/poisson.hpp b/src/Potential/poisson.hpp index 455e57a54..b1190abcc 100644 --- a/src/Potential/poisson.hpp +++ b/src/Potential/poisson.hpp @@ -322,7 +322,7 @@ inline void Potential::poisson(Periodic_function& rho, Periodic_function if (ctx_.control().print_checksum_) { auto cs = vh->checksum_rg(); if (ctx_.comm().rank() == 0) { - DUMP("checksum(vha_rg): %20.14f", cs); + print_checksum("vha_rg", cs); } } From b7f111955e8ff5914b91b199870e5f46106aea74 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:22:36 +0200 Subject: [PATCH 62/74] typo --- src/SDDK/GPU/cuda.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/SDDK/GPU/cuda.hpp b/src/SDDK/GPU/cuda.hpp index 4fdb03f6a..c7e21b71d 100644 --- a/src/SDDK/GPU/cuda.hpp +++ b/src/SDDK/GPU/cuda.hpp @@ -249,14 +249,14 @@ inline void copyout(T* target__, int ld1__, T const* source__, int ld2__, int nr CALL_CUDA(cudaMemcpy2D, (target__, ld1__ * sizeof(T), source__, ld2__ * sizeof(T), nrow__ * sizeof(T), ncol__, cudaMemcpyDeviceToHost, stream(stream_id__))); } -/// Zero the devide memory. +/// Zero the device memory. template inline void zero(T* ptr__, size_t n__) { CALL_CUDA(cudaMemset, (ptr__, 0, n__ * sizeof(T))); } -/// Zero the 2D block of devide memory. +/// Zero the 2D block of device memory. template inline void zero(T* ptr__, int ld__, int nrow__, int ncol__) { From da2f97d2dbf5019218c3c18315904db26e7278ef Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:23:06 +0200 Subject: [PATCH 63/74] serialize dmartix --- src/SDDK/dmatrix.hpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/SDDK/dmatrix.hpp b/src/SDDK/dmatrix.hpp index da0d5b9b5..74736bf23 100644 --- a/src/SDDK/dmatrix.hpp +++ b/src/SDDK/dmatrix.hpp @@ -329,12 +329,13 @@ inline void dmatrix::serialize(std::string name__, int n__) cons if (blacs_grid_->comm().rank() == 0) { //std::cout << "mtrx: " << name__ << std::endl; // std::cout << dict.dump(4); - + + printf("matrix label: %s\n", name__.c_str()); printf("{\n"); for (int i = 0; i < n__; i++) { printf("{"); for (int j = 0; j < n__; j++) { - printf("%18.12f + I * %18.12f", full_mtrx(i, j).real(), full_mtrx(i, j).imag()); + printf("%18.13f + I * %18.13f", full_mtrx(i, j).real(), full_mtrx(i, j).imag()); if (j != n__ - 1) { printf(","); } @@ -383,11 +384,12 @@ inline void dmatrix::serialize(std::string name__, int n__) const // ofs << dict.dump(4); if (blacs_grid_->comm().rank() == 0) { + printf("matrix label: %s\n", name__.c_str()); printf("{\n"); for (int i = 0; i < n__; i++) { printf("{"); for (int j = 0; j < n__; j++) { - printf("%18.12f", full_mtrx(i, j)); + printf("%18.13f", full_mtrx(i, j)); if (j != n__ - 1) { printf(","); } From 45a07d1a06f9ad83b9cf37f311ab90be50842ad2 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:23:38 +0200 Subject: [PATCH 64/74] pass pu to l2norm() --- src/SDDK/wave_functions.hpp | 86 ++++++++++++++++++++++--------------- 1 file changed, 51 insertions(+), 35 deletions(-) diff --git a/src/SDDK/wave_functions.hpp b/src/SDDK/wave_functions.hpp index bccec7ba2..09e332736 100644 --- a/src/SDDK/wave_functions.hpp +++ b/src/SDDK/wave_functions.hpp @@ -239,61 +239,65 @@ class wave_functions } /// Compute L2 norm of first n wave-functions. - inline mdarray l2norm(int n__) const + inline mdarray l2norm(device_t pu__, int n__) const { assert(n__ != 0); mdarray norm(n__, memory_t::host, "l2norm"); norm.zero(); - if (pu_ == GPU) { - norm.allocate(memory_t::device); - norm.zero(); - } - - if (pu_ == CPU) { - #pragma omp parallel for - for (int i = 0; i < n__; i++) { - for (int ig = 0; ig < pw_coeffs().num_rows_loc(); ig++) { - norm[i] += (std::pow(pw_coeffs().prime(ig, i).real(), 2) + std::pow(pw_coeffs().prime(ig, i).imag(), 2)); - } - if (gkvec_.reduced()) { - if (comm_.rank() == 0) { - norm[i] = 2 * norm[i] - std::pow(pw_coeffs().prime(0, i).real(), 2); - } else { - norm[i] *= 2; + + switch (pu__) { + case CPU: { + #pragma omp parallel for + for (int i = 0; i < n__; i++) { + for (int ig = 0; ig < pw_coeffs().num_rows_loc(); ig++) { + norm[i] += (std::pow(pw_coeffs().prime(ig, i).real(), 2) + std::pow(pw_coeffs().prime(ig, i).imag(), 2)); } - } - if (has_mt_ && mt_coeffs().num_rows_loc()) { - for (int j = 0; j < mt_coeffs().num_rows_loc(); j++) { - norm[i] += (std::pow(mt_coeffs().prime(j, i).real(), 2) + std::pow(mt_coeffs().prime(j, i).imag(), 2)); + if (gkvec_.reduced()) { + if (comm_.rank() == 0) { + norm[i] = 2 * norm[i] - std::pow(pw_coeffs().prime(0, i).real(), 2); + } else { + norm[i] *= 2; + } + } + if (has_mt_ && mt_coeffs().num_rows_loc()) { + for (int j = 0; j < mt_coeffs().num_rows_loc(); j++) { + norm[i] += (std::pow(mt_coeffs().prime(j, i).real(), 2) + std::pow(mt_coeffs().prime(j, i).imag(), 2)); + } } } + break; } - } - #ifdef __GPU - if (pu_ == GPU) { - add_square_sum_gpu(pw_coeffs().prime().at(), pw_coeffs().num_rows_loc(), n__, - gkvec_.reduced(), comm_.rank(), norm.at()); - if (has_mt_ && mt_coeffs().num_rows_loc()) { - add_square_sum_gpu(mt_coeffs().prime().at(), mt_coeffs().num_rows_loc(), n__, - 0, comm_.rank(), norm.at()); + case GPU: { + #ifdef __GPU + norm.allocate(memory_t::device); + norm.zero(); + add_square_sum_gpu(pw_coeffs().prime().at(), pw_coeffs().num_rows_loc(), n__, + gkvec_.reduced(), comm_.rank(), norm.at()); + if (has_mt_ && mt_coeffs().num_rows_loc()) { + add_square_sum_gpu(mt_coeffs().prime().at(), mt_coeffs().num_rows_loc(), n__, + 0, comm_.rank(), norm.at()); + } + norm.copy(); + #endif + break; } - norm.copy(); } - #endif comm_.allreduce(norm.at(), n__); for (int i = 0; i < n__; i++) { norm[i] = std::sqrt(norm[i]); } - //if (pu_ == GPU) { - // norm.copy(); - //} - return std::move(norm); } + /// Compute L2 norm of first n wave-functions. + inline mdarray l2norm(int n__) const + { + return l2norm(pu_, n__); + } + Communicator const& comm() const { return comm_; @@ -489,6 +493,18 @@ class Wave_functions return gkvec_; } + inline mdarray l2norm(device_t pu__, int n__) + { + auto norm1 = component(0).l2norm(pu__, n__); + if (num_components() == 2) { + auto norm2 = component(1).l2norm(pu__, n__); + for (int i = 0; i < n__; i++) { + norm1[i] += norm2[i]; + } + } + return std::move(norm1); + } + inline mdarray l2norm(int n__) { auto norm1 = component(0).l2norm(n__); From f1f74a88f91e6a7daf771e515f181266a57ccfe6 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:24:32 +0200 Subject: [PATCH 65/74] comment debug code --- src/SDDK/wf_ortho.hpp | 50 +++++++++++++++++++++---------------------- 1 file changed, 25 insertions(+), 25 deletions(-) diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index 321b6798b..e000b351e 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -18,7 +18,7 @@ inline void orthogonalize(int N__, * |\tilda phi_new> = |phi_new> - |phi_old> */ if (N__ > 0) { inner(*wfs__[idx_bra__], 0, N__, *wfs__[idx_ket__], N__, n__, 0.0, o__, 0, 0); - transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); + transform(pu, -1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } /* orthogonalize new n__ x n__ block */ @@ -161,7 +161,7 @@ inline void orthogonalize(int N__, /* phi is transformed into phi, so we can't use it as the output buffer; use tmp instead and then overwrite phi */ for (auto& e: wfs__) { - transform(*e, N__, n__, o__, 0, 0, tmp__, 0, n__); + transform(pu, *e, N__, n__, o__, 0, 0, tmp__, 0, n__); e->copy_from(tmp__, 0, n__, N__, pu); } } @@ -201,35 +201,35 @@ inline void orthogonalize(device_t pu__, * |\tilda phi_new> = |phi_new> - |phi_old> */ if (N__ > 0) { inner(num_sc__, *wfs__[idx_bra__], 0, N__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); - transform(-1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); + transform(pu__, -1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } - if (true) { + //== if (true) { - inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); + //== inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); - linalg::geqrf(n__, n__, o__, 0, 0); - auto diag = o__.get_diag(n__); - if (o__.blacs_grid().comm().rank() == 0) { - printf("diagonal of R-factor\n"); - for (int i = 0; i < n__; i++) { - if (std::abs(diag[i]) < 1e-6) { - std::cout << "small norm: " << i << " " << diag[i] << std::endl; - } - } - } + //== linalg::geqrf(n__, n__, o__, 0, 0); + //== auto diag = o__.get_diag(n__); + //== if (o__.blacs_grid().comm().rank() == 0) { + //== printf("diagonal of R-factor\n"); + //== for (int i = 0; i < n__; i++) { + //== if (std::abs(diag[i]) < 1e-6) { + //== std::cout << "small norm: " << i << " " << diag[i] << std::endl; + //== } + //== } + //== } - //std::vector eo(n__); - //dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); + //== //std::vector eo(n__); + //== //dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); - //Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); - //evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), - // o__.num_rows_local(), o__.num_cols_local()); + //== //Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); + //== //evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), + //== // o__.num_rows_local(), o__.num_cols_local()); - //if (o__.blacs_grid().comm().rank() == 0) { - // std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; - //} - } + //== //if (o__.blacs_grid().comm().rank() == 0) { + //== // std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; + //== //} + //== } /* orthogonalize new n__ x n__ block */ inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); @@ -377,7 +377,7 @@ inline void orthogonalize(device_t pu__, /* phi is transformed into phi, so we can't use it as the output buffer; use tmp instead and then overwrite phi */ for (auto& e: wfs__) { for (int isc = 0; isc < num_sc__; isc++) { - transform(e->component(isc), N__, n__, o__, 0, 0, tmp__, 0, n__); + transform(pu__, e->component(isc), N__, n__, o__, 0, 0, tmp__, 0, n__); e->component(isc).copy_from(tmp__, 0, n__, N__, pu__); } } From 60ad4862e8981f4a97b87eccce2a66d00a9d6483 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:25:01 +0200 Subject: [PATCH 66/74] fixes --- src/SDDK/wf_trans.hpp | 70 ++++++++++++++++++++++++------------------- 1 file changed, 40 insertions(+), 30 deletions(-) diff --git a/src/SDDK/wf_trans.hpp b/src/SDDK/wf_trans.hpp index 8229ad16c..9c8494799 100644 --- a/src/SDDK/wf_trans.hpp +++ b/src/SDDK/wf_trans.hpp @@ -1,7 +1,8 @@ /// Linear transformation of the wave-functions. /** The transformation matrix is expected in the CPU memory. */ template -inline void transform(double alpha__, +inline void transform(device_t pu__, + double alpha__, std::vector wf_in__, int i0__, int m__, @@ -32,8 +33,6 @@ inline void transform(double alpha__, assert(wf_out__[i]->comm().size() == comm.size()); } - auto pu = wf_in__[0]->pu(); - double ngop{0}; if (std::is_same::value) { ngop = 2e-9; @@ -49,19 +48,20 @@ inline void transform(double alpha__, int sddk_block_size = (sddk_bs_raw == NULL) ? sddk_default_block_size : std::atoi(sddk_bs_raw); T alpha = alpha__; - - auto local_transform = [pu](T* alpha, - wave_functions* wf_in__, - int i0__, - int m__, - matrix& mtrx__, - int irow0__, - int jcol0__, - wave_functions* wf_out__, - int j0__, - int n__) + + /* perform a local {d,z}gemm; in case of GPU transformation is done in the stream#0 (not in the null stream!) */ + auto local_transform = [pu__](T* alpha, + wave_functions* wf_in__, + int i0__, + int m__, + matrix& mtrx__, + int irow0__, + int jcol0__, + wave_functions* wf_out__, + int j0__, + int n__) { - if (pu == CPU) { + if (pu__ == CPU) { if (std::is_same::value) { /* transform plane-wave part */ linalg::gemm(0, 0, wf_in__->pw_coeffs().num_rows_loc(), n__, m__, @@ -94,7 +94,7 @@ inline void transform(double alpha__, } } #ifdef __GPU - if (pu == GPU) { + if (pu__ == GPU) { if (std::is_same::value) { linalg::gemm(0, 0, wf_in__->pw_coeffs().num_rows_loc(), n__, m__, reinterpret_cast(alpha), @@ -134,7 +134,7 @@ inline void transform(double alpha__, sddk::timer t1("sddk::wave_functions::transform|init"); /* initial values for the resulting wave-functions */ for (int iv = 0; iv < nwf; iv++) { - if (pu == CPU) { + if (pu__ == CPU) { if (beta__ == 0) { /* zero PW part */ for (int j = 0; j < n__; j++) { @@ -167,7 +167,7 @@ inline void transform(double alpha__, } } #ifdef __GPU - if (pu == GPU) { + if (pu__ == GPU) { if (beta__ == 0) { /* zero PW part */ acc::zero(wf_out__[iv]->pw_coeffs().prime().at(0, j0__), @@ -210,7 +210,7 @@ inline void transform(double alpha__, /* trivial case */ if (comm.size() == 1) { #ifdef __GPU - if (pu == GPU) { + if (pu__ == GPU) { acc::copyin(mtrx__.template at(irow0__, jcol0__), mtrx__.ld(), mtrx__.template at(irow0__, jcol0__), mtrx__.ld(), m__, n__); } @@ -218,6 +218,12 @@ inline void transform(double alpha__, for (int iv = 0; iv < nwf; iv++) { local_transform(&alpha, wf_in__[iv], i0__, m__, mtrx__, irow0__, jcol0__, wf_out__[iv], j0__, n__); } + #ifdef __GPU + if (pu__ == GPU) { + /* wait for the last cudaZgemm */ + acc::sync_stream(0); + } + #endif if (sddk_pp) { time += omp_get_wtime(); int k = wf_in__[0]->pw_coeffs().num_rows_loc(); @@ -235,7 +241,7 @@ inline void transform(double alpha__, mdarray buf(BS * BS, memory_t::host_pinned, "transform::buf"); matrix submatrix(BS, BS, memory_t::host_pinned, "transform::submatrix"); - if (pu == GPU) { + if (pu__ == GPU) { submatrix.allocate(memory_t::device); } @@ -316,7 +322,7 @@ inline void transform(double alpha__, assert(sd.counts[rank] == counts[rank]); } #ifdef __GPU - if (pu == GPU) { + if (pu__ == GPU) { acc::copyin(submatrix.template at(), submatrix.ld(), submatrix.template at(), submatrix.ld(), nrow, ncol, 0); @@ -329,7 +335,7 @@ inline void transform(double alpha__, } } #ifdef __GPU - if (pu == GPU) { + if (pu__ == GPU) { /* wait for the last cudaZgemm */ acc::sync_stream(0); } @@ -352,7 +358,8 @@ inline void transform(double alpha__, } template -inline void transform(std::vector wf_in__, +inline void transform(device_t pu__, + std::vector wf_in__, int i0__, int m__, dmatrix& mtrx__, @@ -362,7 +369,7 @@ inline void transform(std::vector wf_in__, int j0__, int n__) { - transform(1.0, wf_in__, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, wf_out__, j0__, n__); + transform(pu__, 1.0, wf_in__, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, wf_out__, j0__, n__); } /// Linear transformation of wave-functions. @@ -372,7 +379,8 @@ inline void transform(std::vector wf_in__, * \f] */ template -inline void transform(double alpha__, +inline void transform(device_t pu__, + double alpha__, wave_functions& wf_in__, int i0__, int m__, @@ -384,11 +392,12 @@ inline void transform(double alpha__, int j0__, int n__) { - transform(alpha__, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, beta__, {&wf_out__}, j0__, n__); + transform(pu__, alpha__, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, beta__, {&wf_out__}, j0__, n__); } template -inline void transform(wave_functions& wf_in__, +inline void transform(device_t pu__, + wave_functions& wf_in__, int i0__, int m__, dmatrix& mtrx__, @@ -398,11 +407,12 @@ inline void transform(wave_functions& wf_in__, int j0__, int n__) { - transform(1.0, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, {&wf_out__}, j0__, n__); + transform(pu__, 1.0, {&wf_in__}, i0__, m__, mtrx__, irow0__, jcol0__, 0.0, {&wf_out__}, j0__, n__); } template -inline void transform(double alpha__, +inline void transform(device_t pu__, + double alpha__, std::vector wf_in__, int i0__, int m__, @@ -427,6 +437,6 @@ inline void transform(double alpha__, wf_in.push_back(&wf_in__[i]->component(is)); wf_out.push_back(&wf_out__[i]->component(is)); } - transform(alpha__, wf_in, i0__, m__, mtrx__, irow0__, jcol0__, beta__, wf_out, j0__, n__); + transform(pu__, alpha__, wf_in, i0__, m__, mtrx__, irow0__, jcol0__, beta__, wf_out, j0__, n__); } } From a37be0b9fa1ee22ca9e0ad5a91f5e3384212dfc3 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:25:22 +0200 Subject: [PATCH 67/74] return d_mtrx as a whole array --- src/Unit_cell/atom.h | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/Unit_cell/atom.h b/src/Unit_cell/atom.h index 25f75dad2..7001b3c56 100644 --- a/src/Unit_cell/atom.h +++ b/src/Unit_cell/atom.h @@ -586,6 +586,11 @@ class Atom { return d_mtrx_(xi1, xi2, iv); } + + inline mdarray const& d_mtrx() const + { + return d_mtrx_; + } }; } // namespace From 3c4e5b986c632b055a26fedb91acabdce5f6cbc6 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 18:25:38 +0200 Subject: [PATCH 68/74] comment debug code --- src/band.h | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) diff --git a/src/band.h b/src/band.h index c3e11b1ec..69c971db1 100644 --- a/src/band.h +++ b/src/band.h @@ -277,6 +277,28 @@ class Band /* <{phi,phi_new}|Op|phi_new> */ inner(num_sc__, phi__, 0, N__ + n__, op_phi__, N__, n__, mtrx__, 0, N__); + //if (true) { + // if (mtrx__.blacs_grid().comm().size() == 1) { + // for (int i = 0; i < n__; i++) { + // for (int j = 0; j < n__ + N__; j++) { + // mtrx__(j, N__ + i) = Utils::round(mtrx__(j, N__ + i), 10); + // } + // } + // } + //} + + //if (true) { + // if (mtrx__.blacs_grid().comm().size() == 1) { + // for (int i = 0; i < n__; i++) { + // for (int j = 0; j < n__; j++) { + // auto zij = mtrx__(N__ + i, N__ + j); + // auto zji = mtrx__(N__ + j, N__ + i); + // mtrx__(N__ + i, N__ + j) = 0.5 * (zij + std::conj(zji)); + // mtrx__(N__ + j, N__ + i) = std::conj(mtrx__(N__ + i, N__ + j)); + // } + // } + // } + //} /* restore lower part */ if (N__ > 0) { @@ -292,6 +314,18 @@ class Band } } + //if (true) { + // splindex spl_row(N__ + n__, mtrx__.blacs_grid().num_ranks_row(), mtrx__.blacs_grid().rank_row(), mtrx__.bs_row()); + // splindex spl_col(N__ + n__, mtrx__.blacs_grid().num_ranks_col(), mtrx__.blacs_grid().rank_col(), mtrx__.bs_col()); + // for (int i = 0; i < spl_col.local_size(); i++) { + // for (int j = 0; j < spl_row.local_size(); j++) { + // if (std::abs(mtrx__(j, i)) < 1e-11) { + // mtrx__(j, i) = 0; + // } + // } + // } + //} + if (ctx_.control().print_checksum_) { splindex spl_row(N__ + n__, mtrx__.blacs_grid().num_ranks_row(), mtrx__.blacs_grid().rank_row(), mtrx__.bs_row()); splindex spl_col(N__ + n__, mtrx__.blacs_grid().num_ranks_col(), mtrx__.blacs_grid().rank_col(), mtrx__.bs_col()); From cc2f01ce197603089dd62def1356a513f8ce1d3f Mon Sep 17 00:00:00 2001 From: toxa81 Date: Tue, 15 Aug 2017 21:48:50 +0200 Subject: [PATCH 69/74] init subspace has to be robust --- src/Band/initialize_subspace.hpp | 80 ++++++++++++++++---------------- 1 file changed, 40 insertions(+), 40 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index feaaa0b60..e5277f996 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -201,54 +201,54 @@ inline void Band::initialize_subspace(K_point* assert(kp__->num_gkvec() > num_phi + 10); #pragma omp parallel for schedule(static) for (int i = 0; i < num_phi - num_ao__; i++) { - //== for (int igk_loc = 0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { - //== /* global index of G+k vector */ - //== int igk = kp__->idxgk(igk_loc); - //== if (igk == i + 1) { - //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; - //== } - //== if (igk == i + 2) { - //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.5; - //== } - //== if (igk == i + 3) { - //== phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.25; - //== } - //== } for (int igk_loc = 0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { /* global index of G+k vector */ int igk = kp__->idxgk(igk_loc); - /* G-vector */ - auto G = kp__->gkvec().gvec(igk); - /* index of G-vector */ - int ig = ctx_.gvec().index_by_gvec(G); - - if (ig == -1) { - ig = ctx_.gvec().index_by_gvec(G * (-1)); - } - - if (ig >= 0 && ctx_.gvec().shell(ig) == i + 1) { + if (igk == i + 1) { phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; } + if (igk == i + 2) { + phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.5; + } + if (igk == i + 3) { + phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 0.25; + } } + //for (int igk_loc = 0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { + // /* global index of G+k vector */ + // int igk = kp__->idxgk(igk_loc); + // /* G-vector */ + // auto G = kp__->gkvec().gvec(igk); + // /* index of G-vector */ + // int ig = ctx_.gvec().index_by_gvec(G); + + // if (ig == -1) { + // ig = ctx_.gvec().index_by_gvec(G * (-1)); + // } + + // if (ig >= 0 && ctx_.gvec().shell(ig) == i + 1) { + // phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) = 1.0; + // } + //} } - //std::vector tmp(1024); - //for (int i = 0; i < 1024; i++) { - // tmp[i] = type_wrapper::random(); - //} - // - //int igk0{0}; - //if (kp__->comm().rank() == 0) { - // igk0 = 1; - //} - //#pragma omp parallel for schedule(static) - //for (int i = 0; i < num_phi; i++) { - // for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { - // /* global index of G+k vector */ - // int igk = kp__->idxgk(igk_loc); - // phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0x3FF] * 1e-5; - // } - //} + std::vector tmp(1024); + for (int i = 0; i < 1024; i++) { + tmp[i] = type_wrapper::random(); + } + + int igk0{0}; + if (kp__->comm().rank() == 0) { + igk0 = 1; + } + #pragma omp parallel for schedule(static) + for (int i = 0; i < num_phi; i++) { + for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { + /* global index of G+k vector */ + int igk = kp__->idxgk(igk_loc); + phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0x3FF] * 1e-5; + } + } if (ctx_.num_mag_dims() == 3) { phi.component(1).copy_from(phi.component(0), 0, num_phi, num_phi, CPU); From 56b9e091f6b79d867a55a4ab4cba2711c5e2cfcd Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 16 Aug 2017 10:41:55 +0200 Subject: [PATCH 70/74] fixes --- src/Band/initialize_subspace.hpp | 15 +++++---- src/SDDK/wf_ortho.hpp | 52 ++++++++++++++++---------------- 2 files changed, 33 insertions(+), 34 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index e5277f996..03167bf80 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -232,21 +232,20 @@ inline void Band::initialize_subspace(K_point* //} } - std::vector tmp(1024); - for (int i = 0; i < 1024; i++) { + std::vector tmp(4096); + for (int i = 0; i < 4096; i++) { tmp[i] = type_wrapper::random(); } - int igk0{0}; - if (kp__->comm().rank() == 0) { - igk0 = 1; - } + int igk0 = (kp__->comm().rank() == 0) ? 1 : 0; + #pragma omp parallel for schedule(static) - for (int i = 0; i < num_phi; i++) { + for (int i = 0; i < num_phi - num_ao__; i++) { + //for (int i = 0; i < num_phi; i++) { for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { /* global index of G+k vector */ int igk = kp__->idxgk(igk_loc); - phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0x3FF] * 1e-5; + phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) += tmp[igk & 0xFFF] * 1e-5; } } diff --git a/src/SDDK/wf_ortho.hpp b/src/SDDK/wf_ortho.hpp index e000b351e..4a34e0152 100644 --- a/src/SDDK/wf_ortho.hpp +++ b/src/SDDK/wf_ortho.hpp @@ -204,32 +204,32 @@ inline void orthogonalize(device_t pu__, transform(pu__, -1.0, wfs__, 0, N__, o__, 0, 0, 1.0, wfs__, N__, n__); } - //== if (true) { - - //== inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); - - //== linalg::geqrf(n__, n__, o__, 0, 0); - //== auto diag = o__.get_diag(n__); - //== if (o__.blacs_grid().comm().rank() == 0) { - //== printf("diagonal of R-factor\n"); - //== for (int i = 0; i < n__; i++) { - //== if (std::abs(diag[i]) < 1e-6) { - //== std::cout << "small norm: " << i << " " << diag[i] << std::endl; - //== } - //== } - //== } - - //== //std::vector eo(n__); - //== //dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); - - //== //Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); - //== //evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), - //== // o__.num_rows_local(), o__.num_cols_local()); - - //== //if (o__.blacs_grid().comm().rank() == 0) { - //== // std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; - //== //} - //== } + //if (true) { + + // inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); + + // linalg::geqrf(n__, n__, o__, 0, 0); + // auto diag = o__.get_diag(n__); + // if (o__.blacs_grid().comm().rank() == 0) { + // printf("diagonal of R-factor\n"); + // for (int i = 0; i < n__; i++) { + // if (std::abs(diag[i]) < 1e-6) { + // std::cout << "small norm: " << i << " " << diag[i] << std::endl; + // } + // } + // } + + // //std::vector eo(n__); + // //dmatrix evec(o__.num_rows(), o__.num_cols(), o__.blacs_grid(), o__.bs_row(), o__.bs_col()); + + // //Eigenproblem_elpa1 evs(o__.blacs_grid(), o__.bs_row()); + // //evs.solve(n__, n__, o__.template at(), o__.ld(), eo.data(), evec.template at(), evec.ld(), + // // o__.num_rows_local(), o__.num_cols_local()); + + // //if (o__.blacs_grid().comm().rank() == 0) { + // // std::cout << "smallest ev of the new n x x block: " << eo[0] << std::endl; + // //} + //} /* orthogonalize new n__ x n__ block */ inner(num_sc__, *wfs__[idx_bra__], N__, n__, *wfs__[idx_ket__], N__, n__, o__, 0, 0); From fca961ba37e0636d331f4f12074f9d34634bed28 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 16 Aug 2017 10:52:41 +0200 Subject: [PATCH 71/74] update tests --- verification/test6/output_exact.json | 131 ++++++++++++++++ verification/test7/output_exact.json | 131 ++++++++++++++++ verification/test7/output_ref.json | 224 +++++++++++++-------------- verification/test7/sirius.json | 3 + 4 files changed, 377 insertions(+), 112 deletions(-) create mode 100644 verification/test6/output_exact.json create mode 100644 verification/test7/output_exact.json diff --git a/verification/test6/output_exact.json b/verification/test6/output_exact.json new file mode 100644 index 000000000..37e1d031c --- /dev/null +++ b/verification/test6/output_exact.json @@ -0,0 +1,131 @@ +{ + "build_date": "Tue, 15 Aug 2017 21:42:48", + "comm_world_size": 1, + "git_hash": "3c4e5b986c632b055a26fedb91acabdce5f6cbc6", + "ground_state": { + "aw_cutoff": 7.0, + "band_gap": 0.0, + "chemical_formula": "Fe2", + "core_leakage": 0.0, + "efermi": 0.591153845162691, + "energy": { + "bxc": -0.374238497162587, + "core_eval_sum": 0.0, + "enuc": 0.0, + 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[0.000804,0.000268,0.000223,0.000345], + "sirius::Beta_projectors::generate_pw_coefs_t": [0.00077,0.000256666666666667,0.000218,0.000321], + "sirius::Beta_projectors_base::dismiss": [5.79999999999999e-05,5.68627450980392e-07,0.0,1e-06], + "sirius::Beta_projectors_base::generate": [0.00987800000000001,3.26006600660066e-05,2.7e-05,6.9e-05], + "sirius::Beta_projectors_base::inner": [0.427552,0.00106356218905473,6.9e-05,0.002589], + "sirius::Beta_projectors_base::prepare": [2.6e-05,2.54901960784314e-07,0.0,1e-06], + "sirius::Broyden1::mix": [0.014318,0.000433878787878788,1.6e-05,0.000662], + "sirius::DFT_ground_state::compute_atomic_mag_mom": [0.437157,0.0132471818181818,0.012516,0.015554], + "sirius::DFT_ground_state::ewald_energy": [0.00038,0.00038,0.00038,0.00038], + "sirius::DFT_ground_state::scf_loop": [46.497121,46.497121,46.497121,46.497121], + "sirius::DFT_ground_state::scf_loop|iteration": [46.492477,1.40886293939394,1.365764,1.540685], + "sirius::DFT_ground_state::symmetrize": [0.753303,0.0114136818181818,0.010378,0.016259], + "sirius::Density::add_k_point_contribution_dm": [0.049222,0.000497191919191919,0.000357,0.000798], + "sirius::Density::add_k_point_contribution_rg": [0.586601,0.00592526262626263,0.004896,0.008158], + "sirius::Density::augment": [0.698058,0.0211532727272727,0.019716,0.023877], + "sirius::Density::generate": [1.45983,0.0442372727272727,0.042076,0.048328], + "sirius::Density::generate_pseudo_core_charge_density": [0.024279,0.024279,0.024279,0.024279], + "sirius::Density::generate_rho_aug": [0.688119,0.0208520909090909,0.019439,0.02355], + "sirius::Density::generate_rho_aug|gemm": [0.461849,0.00699771212121212,0.002343,0.013344], + "sirius::Density::generate_rho_aug|phase_fac": [0.002754,8.34545454545455e-05,6.1e-05,0.000133], + "sirius::Density::generate_rho_aug|sum": [0.156108,0.00236527272727273,0.001794,0.003449], + "sirius::Density::generate_valence": [1.459708,0.0442335757575758,0.042072,0.048323], + "sirius::Density::initial_density": [0.038055,0.038055,0.038055,0.038055], + "sirius::Density::symmetrize_density_matrix": [0.100533,0.00304645454545454,0.002898,0.004818], + "sirius::K_point::K_point": [7e-06,2.33333333333333e-06,1e-06,5e-06], + "sirius::K_point::generate_gkvec": [0.000753,0.000251,0.000202,0.00033], + "sirius::K_point::initialize": [0.001783,0.000594333333333333,0.000474,0.000772], + "sirius::K_point_set::K_point_set": [0.012934,0.012934,0.012934,0.012934], + "sirius::K_point_set::add_kpoint": [2.3e-05,7.66666666666667e-06,3e-06,1.3e-05], + "sirius::K_point_set::find_band_occupancies": [0.018961,0.000574575757575757,0.00046,0.000794], + "sirius::K_point_set::sync_band_energies": [0.000187,5.66666666666667e-06,4e-06,7e-06], + "sirius::Local_operator::apply_h": [29.734051,0.145755151960784,0.010191,0.220312], + "sirius::Local_operator::prepare": [0.040785,0.000299889705882353,9e-06,0.001456], + "sirius::Non_local_operator::Non_local_operator": [0.000245,1.20098039215686e-06,0.0,1.8e-05], + "sirius::Non_local_operator::apply": [0.824163,0.00202000735294118,0.000171,0.002926], + "sirius::Periodic_function::add": [0.007468,0.000109823529411765,6.1e-05,0.000186], + "sirius::Periodic_function::inner": [0.122364,0.000157078305519897,8.5e-05,0.003688], + "sirius::Periodic_function::integrate": [0.007336,0.000111151515151515,8e-05,0.000248], + "sirius::Potential::Potential": [0.198717,0.198717,0.198717,0.198717], + "sirius::Potential::generate": [1.877602,0.0552235882352941,0.051827,0.060705], + "sirius::Potential::generate_D_operator_matrix": [0.190192,0.00559388235294118,0.005094,0.006271], + "sirius::Potential::generate_PAW_effective_potential": [1.8e-05,5.29411764705882e-07,0.0,1e-06], + "sirius::Potential::generate_local_potential": [0.197092,0.197092,0.197092,0.197092], + "sirius::Potential::init": [0.0,0.0,0.0,0.0], + "sirius::Potential::poisson": [0.040187,0.00118197058823529,0.001017,0.00159], + "sirius::Potential::xc": [1.569987,0.0461760882352941,0.043204,0.051437], + "sirius::Potential::xc_it_magnetic": [1.569689,0.0461673235294118,0.043196,0.05143], + "sirius::Radial_integrals|aug": [0.510555,0.510555,0.510555,0.510555], + "sirius::Radial_integrals|beta": [0.20584,0.10292,0.098424,0.107416], + "sirius::Radial_integrals|rho_core_pseudo": [0.023028,0.023028,0.023028,0.023028], + "sirius::Radial_integrals|rho_pseudo": [0.017574,0.017574,0.017574,0.017574], + "sirius::Radial_integrals|vloc": [0.195271,0.195271,0.195271,0.195271], + "sirius::Simulation_context::initialize": [0.836306,0.836306,0.836306,0.836306], + "sirius::Simulation_context_base::initialize": [0.752761,0.752761,0.752761,0.752761], + "sirius::Simulation_context_base::make_periodic_function": [0.000819,0.000273,0.000187,0.000325], + "sirius::Simulation_parameters::import": [0.000163,0.000163,0.000163,0.000163], + "sirius::Smooth_periodic_function::fft_transform": [0.829784,0.000788018993352327,0.00022,0.001401], + "sirius::Smooth_periodic_function::gather_f_pw": [0.008126,3.05488721804511e-05,3e-06,6.2e-05], + "sirius::Symmetry::Symmetry": [0.012266,0.012266,0.012266,0.012266], + "sirius::Symmetry::check_gvec_symmetry": [0.001359,0.0006795,0.000223,0.001136], + "sirius::Symmetry::symmetrize_function_pw": [0.377591,0.00572107575757576,0.005168,0.008181], + "sirius::Symmetry::symmetrize_function_pw|local": [0.368794,0.00558778787878788,0.005031,0.007935], + "sirius::Symmetry::symmetrize_function_pw|mpi": [0.000182,2.75757575757575e-06,1e-06,1.8e-05], + "sirius::Symmetry::symmetrize_vector_function_pw": [0.368018,0.0055760303030303,0.004974,0.007951], + "sirius::Unit_cell::find_nearest_neighbours": [0.000104,0.000104,0.000104,0.000104], + "sirius::Unit_cell::get_symmetry": [0.01229,0.01229,0.01229,0.01229], + "sirius::Unit_cell::initialize": [0.026316,0.026316,0.026316,0.026316] + } +} \ No newline at end of file diff --git a/verification/test7/output_ref.json b/verification/test7/output_ref.json index 8253943a4..e6096aaed 100644 --- a/verification/test7/output_ref.json +++ b/verification/test7/output_ref.json @@ -1,25 +1,25 @@ { - "build_date": "Fri, 11 Aug 2017 12:06:36", + "build_date": "Tue, 15 Aug 2017 21:42:48", "comm_world_size": 1, - "git_hash": "15b43efedc91334320f9e938ea2a7b87dc49f3bc", + "git_hash": "3c4e5b986c632b055a26fedb91acabdce5f6cbc6", "ground_state": { "aw_cutoff": 7.0, "band_gap": 0.0, "chemical_formula": "Ni", "core_leakage": 0.0, - "efermi": 0.667448979076957, + "efermi": 0.667450287104382, "energy": { - "bxc": -0.0373112280115676, + "bxc": -0.0372855335813381, "core_eval_sum": 0.0, "enuc": 0.0, - "eval_sum": -10.7439598288031, + "eval_sum": -10.7438796724195, "ewald": -111.75579555951, - "exc": -17.7809009976875, - "kin": 48.8502890847609, - "total": -171.580089431451, - "veff": -59.5569376855525, - "vha": 107.089113725254, - "vxc": -22.2451238171767 + "exc": -17.7808964715782, + "kin": 48.8503092555717, + "total": -171.580063228249, + "veff": 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"sirius::Unit_cell::get_symmetry": [0.010993,0.010993,0.010993,0.010993], + "sirius::Unit_cell::initialize": [0.024798,0.024798,0.024798,0.024798] } } \ No newline at end of file diff --git a/verification/test7/sirius.json b/verification/test7/sirius.json index a5ac69a57..b9763cdab 100644 --- a/verification/test7/sirius.json +++ b/verification/test7/sirius.json @@ -53,5 +53,8 @@ [3.32308339004766,0.0,3.32308339004766], [3.32308339004766,3.32308339004766,0.0] ] + }, + "mixer" : { + "beta" : 0.8 } } From 0727009b81a999c31e228cd30a244d79ef13c654 Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 16 Aug 2017 10:53:51 +0200 Subject: [PATCH 72/74] Randomize linear combination of atomic orbitals without this change the Si- example fails to converge --- src/Band/initialize_subspace.hpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Band/initialize_subspace.hpp b/src/Band/initialize_subspace.hpp index 03167bf80..2b48ea739 100644 --- a/src/Band/initialize_subspace.hpp +++ b/src/Band/initialize_subspace.hpp @@ -240,12 +240,12 @@ inline void Band::initialize_subspace(K_point* int igk0 = (kp__->comm().rank() == 0) ? 1 : 0; #pragma omp parallel for schedule(static) - for (int i = 0; i < num_phi - num_ao__; i++) { - //for (int i = 0; i < num_phi; i++) { + //for (int i = 0; i < num_phi - num_ao__; i++) { + for (int i = 0; i < num_phi; i++) { for (int igk_loc = igk0; igk_loc < kp__->num_gkvec_loc(); igk_loc++) { /* global index of G+k vector */ int igk = kp__->idxgk(igk_loc); - phi.component(0).pw_coeffs().prime(igk_loc, num_ao__ + i) += tmp[igk & 0xFFF] * 1e-5; + phi.component(0).pw_coeffs().prime(igk_loc, i) += tmp[igk & 0xFFF] * 1e-5; } } From a12a330661cfdcadeac966bdf9aedbf283715d5a Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 16 Aug 2017 11:03:45 +0200 Subject: [PATCH 73/74] updates Ni test --- verification/test7/output_exact.json | 131 ---------------- verification/test7/output_ref.json | 222 +++++++++++++-------------- verification/test7/sirius.json | 3 +- 3 files changed, 113 insertions(+), 243 deletions(-) delete mode 100644 verification/test7/output_exact.json diff --git a/verification/test7/output_exact.json b/verification/test7/output_exact.json deleted file mode 100644 index 88a7fb114..000000000 --- a/verification/test7/output_exact.json +++ /dev/null @@ -1,131 +0,0 @@ -{ - "build_date": "Tue, 15 Aug 2017 21:42:48", - "comm_world_size": 1, - "git_hash": "3c4e5b986c632b055a26fedb91acabdce5f6cbc6", - "ground_state": { - "aw_cutoff": 7.0, - "band_gap": 0.0, - "chemical_formula": "Ni", - "core_leakage": 0.0, - "efermi": 0.667449637449356, - "energy": { - "bxc": -0.0373163814273428, - "core_eval_sum": 0.0, - "enuc": 0.0, - "eval_sum": -10.7439783084931, - "ewald": -111.75579555951, - "exc": -17.7809018693529, - "kin": 48.8502832729893, - "total": -171.580094982395, - "veff": -59.5569452000551, - "vha": 107.089079132315, - "vxc": -22.2451203211194 - }, - "fft_coarse_grid": [18,18,18], - "fft_grid": 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[0.010997,0.010997,0.010997,0.010997], + "sirius::K_point_set::add_kpoint": [2.3e-05,2.875e-06,2e-06,7e-06], + "sirius::K_point_set::find_band_occupancies": [0.020929,0.00139526666666667,0.001242,0.00169], + "sirius::K_point_set::sync_band_energies": [6.8e-05,4.53333333333333e-06,4e-06,5e-06], + "sirius::Local_operator::apply_h": [7.173091,0.0088229901599016,0.000503,0.025637], + "sirius::Local_operator::prepare": [0.019669,0.000136590277777778,9e-06,0.001377], + "sirius::Non_local_operator::Non_local_operator": [0.000208,8.12499999999998e-07,0.0,1.1e-05], + "sirius::Non_local_operator::apply": [0.263827000000001,0.000162255227552276,3.7e-05,0.000487], + "sirius::Periodic_function::add": [0.003264,0.000102,5.5e-05,0.00022], + "sirius::Periodic_function::inner": [0.056696,0.000155331506849315,8.3e-05,0.000381], + "sirius::Periodic_function::integrate": [0.00355,0.000118333333333333,8.5e-05,0.000396], + "sirius::Potential::Potential": [0.197549,0.197549,0.197549,0.197549], + 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[0.0001,2e-06,1e-06,1.3e-05], - "sirius::Symmetry::symmetrize_vector_function_pw": [0.272712,0.00545424,0.004986,0.006586], - "sirius::Unit_cell::find_nearest_neighbours": [0.000133,0.000133,0.000133,0.000133], - "sirius::Unit_cell::get_symmetry": [0.010993,0.010993,0.010993,0.010993], - "sirius::Unit_cell::initialize": [0.024798,0.024798,0.024798,0.024798] + "sirius::Potential::poisson": [0.019882,0.001242625,0.000907,0.002712], + "sirius::Potential::xc": [0.733492,0.04584325,0.042852,0.051273], + "sirius::Potential::xc_it_magnetic": [0.733335,0.0458334375,0.042845,0.051262], + "sirius::Radial_integrals|aug": [0.504765,0.504765,0.504765,0.504765], + "sirius::Radial_integrals|beta": [0.199593,0.0997965,0.094635,0.104958], + "sirius::Radial_integrals|rho_core_pseudo": [0.017292,0.017292,0.017292,0.017292], + "sirius::Radial_integrals|rho_pseudo": [0.023065,0.023065,0.023065,0.023065], + "sirius::Radial_integrals|vloc": [0.194051,0.194051,0.194051,0.194051], + 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[5.5e-05,1.83333333333333e-06,1e-06,3e-06], + "sirius::Symmetry::symmetrize_vector_function_pw": [0.165291,0.0055097,0.005115,0.006765], + "sirius::Unit_cell::find_nearest_neighbours": [0.00011,0.00011,0.00011,0.00011], + "sirius::Unit_cell::get_symmetry": [0.011104,0.011104,0.011104,0.011104], + "sirius::Unit_cell::initialize": [0.025257,0.025257,0.025257,0.025257] } } \ No newline at end of file diff --git a/verification/test7/sirius.json b/verification/test7/sirius.json index b9763cdab..894919d23 100644 --- a/verification/test7/sirius.json +++ b/verification/test7/sirius.json @@ -23,10 +23,11 @@ "pw_cutoff" : 25.00, "energy_tol" : 1e-8, + "potential_tol" : 1e-8, "num_dft_iter" : 100, - "ngridk" : [2,2,2] + "ngridk" : [4,4,4] }, "iterative_solver" : { From 79a28927a55b2e868802ab29bd092e6ade4671fc Mon Sep 17 00:00:00 2001 From: toxa81 Date: Wed, 16 Aug 2017 11:15:58 +0200 Subject: [PATCH 74/74] version change --- doc/doxygen.cfg | 2 +- src/constants.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/doxygen.cfg b/doc/doxygen.cfg index ea21eace7..a590f81f0 100644 --- a/doc/doxygen.cfg +++ b/doc/doxygen.cfg @@ -38,7 +38,7 @@ PROJECT_NAME = "SIRIUS" # could be handy for archiving the generated documentation or if some version # control system is used. -PROJECT_NUMBER = "4.7" +PROJECT_NUMBER = "4.8" # Using the PROJECT_BRIEF tag one can provide an optional one line description # for a project that appears at the top of each page and should give viewer a diff --git a/src/constants.h b/src/constants.h index 4f630bfcb..fe4ceba3d 100644 --- a/src/constants.h +++ b/src/constants.h @@ -26,7 +26,7 @@ #define __CONSTANTS_H__ const int major_version = 4; -const int minor_version = 7; +const int minor_version = 8; /// NIST value for the inverse fine structure (http://physics.nist.gov/cuu/Constants/index.html) const double speed_of_light = 137.035999139;