From deeda7ae8db1c138f96261020201c1430d772d42 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Niklas=20G=C3=B6llmann?= Date: Mon, 10 Jun 2024 11:09:48 +0200 Subject: [PATCH] - Implemented partial localization for different occupations - Fixed values for tests - some cleanup --- src/driver.cpp | 2 +- src/qmfunctions/orbital_utils.cpp | 76 +- src/qmfunctions/orbital_utils.h | 4 +- src/scf_solver/GroundStateSolver.cpp | 27 +- tests/li2h_imom/li2h_gs.inp | 1 - tests/li2h_imom/reference/li2h_exc.json | 1122 ++++++++++++----------- tests/li2h_imom/reference/li2h_exc.out | 117 +-- tests/li2h_imom/reference/li2h_gs.json | 586 ++++++------ tests/li2h_imom/reference/li2h_gs.out | 82 +- 9 files changed, 1052 insertions(+), 965 deletions(-) diff --git a/src/driver.cpp b/src/driver.cpp index 580e573d6..496dc746d 100644 --- a/src/driver.cpp +++ b/src/driver.cpp @@ -511,7 +511,7 @@ bool driver::scf::guess_energy(const json &json_guess, Molecule &mol, FockBuilde auto &F_mat = mol.getFockMatrix(); F_mat = ComplexMatrix::Zero(Phi.size(), Phi.size()); - if (localize && rotate) orbital::localize(prec, Phi, F_mat); + if (localize && rotate) orbital::localize(prec, Phi, F_mat, true); F.setup(prec); F_mat = F(Phi, Phi); diff --git a/src/qmfunctions/orbital_utils.cpp b/src/qmfunctions/orbital_utils.cpp index c63f37874..ca150e0b0 100644 --- a/src/qmfunctions/orbital_utils.cpp +++ b/src/qmfunctions/orbital_utils.cpp @@ -47,7 +47,7 @@ namespace mrchem { extern mrcpp::MultiResolutionAnalysis<3> *MRA; // Global MRA namespace orbital { -ComplexMatrix localize(double prec, OrbitalVector &Phi, int spin); +ComplexMatrix localize(double prec, OrbitalVector &Phi, int spin, bool partial = false); ComplexMatrix calc_localization_matrix(double prec, OrbitalVector &Phi); /* POD struct for orbital meta data. Used for simple MPI communication. */ @@ -388,6 +388,34 @@ OrbitalVector orbital::disjoin(OrbitalVector &Phi, int spin) { return out; } + /** @brief Erase orbitals from a vector + * + * Orbitals are copied in a new vector, except the ones which are defined as to_erase. + * The number of orbitals in the new vector will be smaller if to_erase is not empty. + * The indices to be erased are marked with 1, for example + * to_erase[4] = 1; to_erase[5] = 1; will erase orbitals with indices 4 and 5 + * + */ +OrbitalVector orbital::deep_copy_erase(OrbitalVector &Phi, std::map to_erase) { + OrbitalVector out; + for (auto &i : Phi) { + if (to_erase[i.getRank()] == 0) { + Orbital out_i(i.spin(), i.occ(), i.getRank()); + if (i.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) { + // need to send orbital from owner to new owner + if (mrcpp::mpi::my_orb(i)) { mrcpp::mpi::send_function(i, out.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(out_i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + } else { + // owner of old and new orbital. Just copy + mrcpp::cplxfunc::deep_copy(out_i, i); + } + out_i.setRank(out.size()); + out.push_back(out_i); + } + } + return out; +} + /** @brief Write orbitals to disk * * @param Phi: orbitals to save @@ -700,7 +728,7 @@ ComplexMatrix orbital::calc_lowdin_matrix(OrbitalVector &Phi) { return S_m12; } -ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, ComplexMatrix &F) { +ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, ComplexMatrix &F, bool partial) { Timer t_tot; auto plevel = Printer::getPrintLevel(); mrcpp::print::header(2, "Localizing orbitals"); @@ -713,9 +741,9 @@ ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, ComplexMatrix & int nA = size_alpha(Phi); int nB = size_beta(Phi); ComplexMatrix U = ComplexMatrix::Identity(nO, nO); - if (nP > 0) U.block(0, 0, nP, nP) = localize(prec, Phi, SPIN::Paired); - if (nA > 0) U.block(nP, nP, nA, nA) = localize(prec, Phi, SPIN::Alpha); - if (nB > 0) U.block(nP + nA, nP + nA, nB, nB) = localize(prec, Phi, SPIN::Beta); + if (nP > 0) U.block(0, 0, nP, nP) = localize(prec, Phi, SPIN::Paired, partial); + if (nA > 0) U.block(nP, nP, nA, nA) = localize(prec, Phi, SPIN::Alpha, partial); + if (nB > 0) U.block(nP + nA, nP + nA, nB, nB) = localize(prec, Phi, SPIN::Beta, partial); // Transform Fock matrix F = U.adjoint() * F * U; @@ -733,9 +761,43 @@ Localization is done for each set of spins separately (we don't want to mix spin The localization matrix is returned for further processing. */ -ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, int spin) { +ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, int spin, bool partial) { OrbitalVector Phi_s = orbital::disjoin(Phi, spin); - ComplexMatrix U = calc_localization_matrix(prec, Phi_s); + ComplexMatrix U; + if (partial) { + DoubleVector occ = orbital::get_occupations(Phi_s); + int mainOcc = (spin == SPIN::Paired) ? 2 : 1; + std::map to_erase; + for (int i = 0; i < Phi_s.size(); i++) { + if (occ(i) == mainOcc) { + to_erase[i] = 0; + } + else { + to_erase[i] = 1; + } + } + OrbitalVector Phi_s_small = orbital::deep_copy_erase(Phi_s, to_erase); + ComplexMatrix U_small = calc_localization_matrix(prec, Phi_s_small); + U = ComplexMatrix::Identity(Phi_s.size(), Phi_s.size()); + unsigned int j = 0; + for (int i = 0; i < Phi_s.size(); i++) { + if (to_erase[i] == 0) { + unsigned int l = 0; + for (int k = 0; k < Phi_s.size(); k++) { + if (to_erase[k] == 0) { + U(i, k) = U_small(j, l); + l++; + } + } + j++; + } + } + print_utils::matrix(2, "Loc matrix small", U_small.real()); + print_utils::matrix(2, "Localization matrix", U.real()); + } + else { + U = calc_localization_matrix(prec, Phi_s); + } Timer rot_t; mrcpp::mpifuncvec::rotate(Phi_s, U, prec); Phi = orbital::adjoin(Phi, Phi_s); diff --git a/src/qmfunctions/orbital_utils.h b/src/qmfunctions/orbital_utils.h index ef024ae5c..1d88adb81 100644 --- a/src/qmfunctions/orbital_utils.h +++ b/src/qmfunctions/orbital_utils.h @@ -53,6 +53,8 @@ OrbitalVector param_copy(const OrbitalVector &Phi); OrbitalVector adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b); OrbitalVector disjoin(OrbitalVector &Phi, int spin); +OrbitalVector deep_copy_erase(OrbitalVector &Phi, std::map to_erase); + void save_orbitals(OrbitalVector &Phi, const std::string &file, int spin = -1); OrbitalVector load_orbitals(const std::string &file, int n_orbs = -1); @@ -67,7 +69,7 @@ ComplexMatrix calc_overlap_matrix(OrbitalVector &BraKet); ComplexMatrix calc_overlap_matrix(OrbitalVector &Bra, OrbitalVector &Ket); DoubleMatrix calc_norm_overlap_matrix(OrbitalVector &BraKet); -ComplexMatrix localize(double prec, OrbitalVector &Phi, ComplexMatrix &F); +ComplexMatrix localize(double prec, OrbitalVector &Phi, ComplexMatrix &F, bool partial = false); ComplexMatrix diagonalize(double prec, OrbitalVector &Phi, ComplexMatrix &F); ComplexMatrix orthonormalize(double prec, OrbitalVector &Phi, ComplexMatrix &F); diff --git a/src/scf_solver/GroundStateSolver.cpp b/src/scf_solver/GroundStateSolver.cpp index d7e0a2174..f8d694782 100644 --- a/src/scf_solver/GroundStateSolver.cpp +++ b/src/scf_solver/GroundStateSolver.cpp @@ -325,23 +325,26 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F, OrbitalVector &P if (restricted) { DoubleVector occNew = getNewOccupations(Phi_n, Phi_mom); orbital::set_occupations(Phi_n, occNew); + + // orbital::print(Phi_n); + // mol.calculateOrbitalPositions(); + // mol.printOrbitalPositions(); } else { // in case of unrestricted calculation, get the new occupation for alpha and beta spins independently - OrbitalVector Phi_n_copy = orbital::deep_copy(Phi_n); - OrbitalVector Phi_mom_copy = orbital::deep_copy(Phi_mom); - auto Phi_n_a = orbital::disjoin(Phi_n_copy, SPIN::Alpha); - auto Phi_mom_a = orbital::disjoin(Phi_mom_copy, SPIN::Alpha); + OrbitalVector Phi_n_a = orbital::disjoin(Phi_n, SPIN::Alpha); + OrbitalVector Phi_mom_a = orbital::disjoin(Phi_mom, SPIN::Alpha); DoubleVector occAlpha = getNewOccupations(Phi_n_a, Phi_mom_a); - DoubleVector occBeta = getNewOccupations(Phi_n_copy, Phi_mom_copy); + DoubleVector occBeta = getNewOccupations(Phi_n, Phi_mom); DoubleVector occNew(occAlpha.size() + occBeta.size()); occNew << occAlpha, occBeta; orbital::set_occupations(Phi_n, occNew); - } - if (plevel >= 2) { // TODO: whats the right print level here? - orbital::print(Phi_n); - mol.calculateOrbitalPositions(); - mol.printOrbitalPositions(); + orbital::adjoin(Phi_n, Phi_n_a); + orbital::adjoin(Phi_mom, Phi_mom_a); + + // orbital::print(Phi_n); + // mol.calculateOrbitalPositions(); + // mol.printOrbitalPositions(); } } @@ -350,8 +353,6 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F, OrbitalVector &P Phi_mom = orbital::deep_copy(Phi_n); } - // TODO: keep MOM or just use IMOM? - orbital::orthonormalize(orb_prec, Phi_n, F_mat); // Compute Fock matrix and energy @@ -373,7 +374,7 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F, OrbitalVector &P // Rotate orbitals if (needLocalization(nIter, converged)) { - ComplexMatrix U_mat = orbital::localize(orb_prec, Phi_n, F_mat); + ComplexMatrix U_mat = orbital::localize(orb_prec, Phi_n, F_mat, true); F.rotate(U_mat); kain.clear(); } else if (needDiagonalization(nIter, converged)) { diff --git a/tests/li2h_imom/li2h_gs.inp b/tests/li2h_imom/li2h_gs.inp index 8445d5be5..d7b0c38e2 100644 --- a/tests/li2h_imom/li2h_gs.inp +++ b/tests/li2h_imom/li2h_gs.inp @@ -22,7 +22,6 @@ WaveFunction { SCF { run = false - localize = true # Use canonical of localized orbitals write_orbitals = true path_orbitals = initial_guess } \ No newline at end of file diff --git a/tests/li2h_imom/reference/li2h_exc.json b/tests/li2h_imom/reference/li2h_exc.json index b981f1bf8..06ffb8433 100644 --- a/tests/li2h_imom/reference/li2h_exc.json +++ b/tests/li2h_imom/reference/li2h_exc.json @@ -1,586 +1,608 @@ { - "input": { - "constants": { - "N_a": 6.02214076e+23, - "angstrom2bohrs": 1.8897261246257702, - "boltzmann_constant": 1.380649e-23, - "dipmom_au2debye": 2.5417464739297717, - "e0": 8.8541878128e-12, - "electron_g_factor": -2.00231930436256, - "elementary_charge": 1.602176634e-19, - "fine_structure_constant": 0.0072973525693, - "hartree2ev": 27.211386245988, - "hartree2kcalmol": 627.5094740630558, - "hartree2kjmol": 2625.4996394798254, - "hartree2simagnetizability": 78.9451185, - "hartree2wavenumbers": 219474.6313632, - "light_speed": 137.035999084, - "meter2bohr": 18897261246.2577 - }, - "geom_opt": { - "init_step_size": -0.5, - "max_force_component": 0.005, - "max_history_length": 10, - "max_iter": 100, - "minimal_step_size": 0.01, - "run": false, - "subspace_tolerance": 0.001, - "use_previous_guess": false - }, - "molecule": { - "charge": 1, - "coords": [ - { - "atom": "li", - "r_rms": 4.0992133976e-05, - "xyz": [ - -5.46737452, - 2.65708721, - 0.38412463 - ] - }, - { - "atom": "li", - "r_rms": 4.0992133976e-05, - "xyz": [ - 2.48697407, - 1.9706631, - -0.29143356 - ] - }, - { - "atom": "h", - "r_rms": 2.6569547399e-05, - "xyz": [ - -0.09374931, - -1.62164958, - -3.76992803 - ] - } - ], - "multiplicity": 1 - }, - "mpi": { - "bank_size": -1, - "numerically_exact": true, - "omp_threads": -1, - "shared_memory_size": 10000 - }, - "mra": { - "basis_order": 5, - "basis_type": "interpolating", - "boxes": [ - 2, - 2, - 2 - ], - "corner": [ - -1, - -1, - -1 - ], - "max_scale": 20, - "min_scale": -5 - }, - "printer": { - "file_name": "imom", - "print_constants": false, - "print_level": 0, - "print_mpi": false, - "print_prec": 6, - "print_width": 75 - }, - "rsp_calculations": {}, - "scf_calculation": { - "fock_operator": { - "coulomb_operator": { - "poisson_prec": 0.001, - "shared_memory": false - }, - "exchange_operator": { - "exchange_prec": -1.0, - "poisson_prec": 0.001 - }, - "kinetic_operator": { - "derivative": "abgv_55" - }, - "nuclear_operator": { - "nuclear_model": "point_like", - "proj_prec": 0.001, - "shared_memory": false, - "smooth_prec": 0.001 - }, - "xc_operator": { - "shared_memory": false, - "xc_functional": { - "cutoff": 0.0, - "functionals": [ - { - "coef": 1.0, - "name": "pbe" - } - ], - "spin": false - } - } + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] }, - "initial_guess": { - "environment": "None", - "external_field": "None", - "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", - "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", - "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", - "file_basis": "initial_guess/mrchem.bas", - "file_chk": "checkpoint/phi_scf", - "file_gto_a": "initial_guess/mrchem.moa", - "file_gto_b": "initial_guess/mrchem.mob", - "file_gto_p": "initial_guess/mrchem.mop", - "file_phi_a": "initial_guess/phi_a_scf", - "file_phi_b": "initial_guess/phi_b_scf", - "file_phi_p": "initial_guess/phi_p_scf", - "localize": false, - "method": "DFT (PBE)", - "prec": 0.001, - "relativity": "None", - "restricted": true, - "screen": 12.0, - "type": "mw", - "zeta": 0 + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] }, - "occupancies": [ - { - "occupancy": [ - 1.0, - 0.0 + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000 + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "imom", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } ], - "orbital": 1 + "spin": false } - ], - "properties": { - "dipole_moment": { - "dip-1": { - "operator": "h_e_dip", - "precision": 0.001, - "r_O": [ - 0.0, - 0.0, - 0.0 - ] - } - } - }, - "scf_solver": { - "checkpoint": false, - "deltascf_method": "IMOM", - "energy_thrs": -1.0, - "environment": "None", - "external_field": "None", - "file_chk": "checkpoint/phi_scf", - "final_prec": 0.001, - "helmholtz_prec": -1.0, - "kain": 5, - "localize": false, - "max_iter": 100, - "method": "DFT (PBE)", - "orbital_thrs": 0.01, - "relativity": "None", - "rotation": 0, - "start_prec": 0.001 } }, - "schema_name": "mrchem_input", - "schema_version": 1 - }, - "output": { + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": true, + "screen": 12.0, + "type": "mw", + "zeta": 0 + }, + "occupancies": [ + { + "occupancy": [ + 1.0, + 0.0 + ], + "orbital": 1 + } + ], "properties": { - 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{ - "energy_terms": { - "E_ee": 6.307471932047228, - "E_eext": 0.0, - "E_el": -14.624770983853837, - "E_en": -30.450979905917798, - "E_kin": 12.370737603648278, - "E_next": 0.0, - "E_nn": 2.03010184805887, - "E_nuc": 2.03010184805887, - "E_tot": -12.594669135794968, - "E_x": 0.0, - "E_xc": -2.8520006136315477, - "Er_el": 0.0, - "Er_nuc": 0.0, - "Er_tot": 0.0 - }, - "energy_total": -12.594669135794968, - "energy_update": 2.527361132642625e-05, - "mo_residual": 0.00391934522371504, - "wall_time": 4.638139458 - } - ], - "wall_time": 49.411052417 - }, - "success": true + "energy_total": -12.59609390744113, + "energy_update": 3.385963341706599e-05, + "mo_residual": 0.0034640266944375524, + "wall_time": 1.793126458 + } + ], + "wall_time": 18.802563208 }, - "schema_name": "mrchem_output", - "schema_version": 1, "success": true - } - } \ No newline at end of file + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} \ No newline at end of file diff --git a/tests/li2h_imom/reference/li2h_exc.out b/tests/li2h_imom/reference/li2h_exc.out index 4d1147116..5396abf03 100644 --- a/tests/li2h_imom/reference/li2h_exc.out +++ b/tests/li2h_imom/reference/li2h_exc.out @@ -10,9 +10,9 @@ *** VERSION 1.2.0-alpha *** *** *** *** Git branch mom_merged *** -*** Git commit hash a1a2e5991d8adbd8494b-dirty *** +*** Git commit hash aec5c05c74a8084661ef-dirty *** *** Git commit author Niklas Göllmann *** -*** Git commit date Fri May 10 13:22:30 2024 +0200 *** +*** Git commit date Mon Jun 3 10:21:30 2024 +0200 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -27,8 +27,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 + OpenMP threads : 8 + Total cores : 8 --------------------------------------------------------------------------- @@ -51,7 +51,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Git commit date : Wed Jun 14 14:11:39 2023 +0200 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (1 threads) + Parallelization : OpenMP (8 threads) --------------------------------------------------------------------------- @@ -124,9 +124,9 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are --------------------------------------------------------------------------- n Occ Spin : Norm --------------------------------------------------------------------------- - 0 2.00 p : 9.999993062932e-01 - 1 1.00 p : 9.999983542780e-01 - 2 2.00 p : 9.999999999633e-01 + 0 2.00 p : 9.999520240476e-01 + 1 1.00 p : 9.999996902336e-01 + 2 2.00 p : 9.999999999802e-01 =========================================================================== @@ -144,20 +144,20 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 11.337534585907 - E-N energy : (au) -29.009420392460 - Coulomb energy : (au) 6.358391957048 + Kinetic energy : (au) 11.335353768812 + E-N energy : (au) -28.952858149287 + Coulomb energy : (au) 6.233158389317 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -2.882811899952 + X-C energy : (au) -2.881241443164 N-N energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Electronic energy : (au) -14.196305749456 + Electronic energy : (au) -14.265587434322 Nuclear energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Total energy : (au) -1.216620390140e+01 - : (kcal/mol) -7.634408211510e+03 - : (kJ/mol) -3.194236395696e+04 - : (eV) -3.310592735084e+02 + Total energy : (au) -1.223548558626e+01 + : (kcal/mol) -7.677883125142e+03 + : (kJ/mol) -3.212426299559e+04 + : (eV) -3.329445241950e+02 =========================================================================== @@ -166,11 +166,11 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2.00 p : (au) -3.637849744018 - 1 1.00 p : (au) -2.250428461084 - 2 2.00 p : (au) -0.249303925720 + 0 2.00 p : (au) -3.567173111761 + 1 1.00 p : (au) -2.320683561023 + 2 2.00 p : (au) -0.311443255986 --------------------------------------------------------------------------- - Sum occupied : (au) -10.024735800558 + Sum occupied : (au) -10.077916296519 =========================================================================== @@ -204,20 +204,21 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are =========================================================================== Iter MO residual Total energy Update --------------------------------------------------------------------------- - 0 1.732051e+00 -12.166203901397 -1.216620e+01 - 1 2.833859e-01 -12.254340338350 -8.813644e-02 - 2 1.770793e-01 -12.480134101231 -2.257938e-01 - 3 1.155355e-01 -12.539154702954 -5.902060e-02 - 4 2.682005e-01 -12.582220035498 -4.306533e-02 - 5 7.060152e-02 -12.586776686098 -4.556651e-03 - 6 7.734661e-02 -12.592415569585 -5.638883e-03 - 7 2.302494e-02 -12.593121351837 -7.057823e-04 - 8 3.700469e-02 -12.594384069197 -1.262717e-03 - 9 1.023816e-02 -12.594357903829 2.616537e-05 - 10 1.529907e-02 -12.594694409406 -3.365056e-04 - 11 3.919345e-03 -12.594669135795 2.527361e-05 ---------------------------------------------------------------------------- - SCF converged in 11 iterations! + 0 1.732051e+00 -12.235485586263 -1.223549e+01 + 1 2.271951e-01 -12.385736520670 -1.502509e-01 + 2 1.549899e-01 -12.487289109707 -1.015526e-01 + 3 1.181324e-01 -12.533883846318 -4.659474e-02 + 4 3.442647e-01 -12.581826351179 -4.794250e-02 + 5 1.171436e-01 -12.586451530624 -4.625179e-03 + 6 7.715302e-02 -12.593045539109 -6.594008e-03 + 7 4.071518e-02 -12.595114633769 -2.069095e-03 + 8 2.424981e-02 -12.595412860669 -2.982269e-04 + 9 3.308896e-02 -12.596160376803 -7.475161e-04 + 10 1.445315e-02 -12.595950359096 2.100177e-04 + 11 1.085835e-02 -12.596127767075 -1.774080e-04 + 12 3.464027e-03 -12.596093907441 3.385963e-05 +--------------------------------------------------------------------------- + SCF converged in 12 iterations! =========================================================================== @@ -248,20 +249,20 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 12.370737603648 - E-N energy : (au) -30.450979905918 - Coulomb energy : (au) 6.307471932047 + Kinetic energy : (au) 12.365863029074 + E-N energy : (au) -30.447191135534 + Coulomb energy : (au) 6.306475329574 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -2.852000613632 + X-C energy : (au) -2.851342978614 N-N energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Electronic energy : (au) -14.624770983854 + Electronic energy : (au) -14.626195755500 Nuclear energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Total energy : (au) -1.259466913579e+01 - : (kcal/mol) -7.903274205401e+03 - : (kJ/mol) -3.306729927540e+04 - : (eV) -3.427184064945e+02 + Total energy : (au) -1.259609390744e+01 + : (kcal/mol) -7.904168263107e+03 + : (kJ/mol) -3.307104001284e+04 + : (eV) -3.427571765061e+02 =========================================================================== @@ -270,11 +271,11 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 1.00 p : (au) -3.274504220678 - 1 2.00 p : (au) -2.326310151920 - 2 2.00 p : (au) -0.583966686845 + 0 1.00 p : (au) -3.275280997261 + 1 2.00 p : (au) -2.325966424183 + 2 2.00 p : (au) -0.584317999811 --------------------------------------------------------------------------- - Sum occupied : (au) -9.095057898208 + Sum occupied : (au) -9.095849845249 =========================================================================== @@ -283,9 +284,9 @@ Warning: guess_orbitals(), line 405: Occupancies for alpha and beta orbitals are --------------------------------------------------------------------------- Index : x y z --------------------------------------------------------------------------- - 0 : 2.489000 1.971982 -0.290143 - 1 : -5.466248 2.657021 0.384043 - 2 : 0.931048 0.309932 -1.899565 + 0 : 2.488956 1.971923 -0.290197 + 1 : -5.466236 2.657024 0.384047 + 2 : 0.930681 0.311863 -1.897502 =========================================================================== @@ -294,17 +295,17 @@ Index : x y z --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 6.581400 -7.905888 3.321186 - Magnitude : (au) 10.809634 - : (Debye) 27.475348 + Electronic vector : 6.582155 -7.909698 3.317106 + Magnitude : (au) 10.811627 + : (Debye) 27.480416 --------------------------------------------------------------------------- Nuclear vector : -9.034951 12.261601 -3.491855 Magnitude : (au) 15.625948 : (Debye) 39.717198 --------------------------------------------------------------------------- - Total vector : -2.453550 4.355713 -0.170669 - Magnitude : (au) 5.002127 - : (Debye) 12.714138 + Total vector : -2.452796 4.351903 -0.174748 + Magnitude : (au) 4.998580 + : (Debye) 12.705124 =========================================================================== @@ -314,6 +315,6 @@ Index : x y z *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 52s *** +*** Wall time : 0h 0m 19s *** *** *** *************************************************************************** \ No newline at end of file diff --git a/tests/li2h_imom/reference/li2h_gs.json b/tests/li2h_imom/reference/li2h_gs.json index 9818d5276..8ceb31505 100644 --- a/tests/li2h_imom/reference/li2h_gs.json +++ b/tests/li2h_imom/reference/li2h_gs.json @@ -1,317 +1,317 @@ { - "input": { - "constants": { - "N_a": 6.02214076e+23, - "angstrom2bohrs": 1.8897261246257702, - "boltzmann_constant": 1.380649e-23, - "dipmom_au2debye": 2.5417464739297717, - "e0": 8.8541878128e-12, - "electron_g_factor": -2.00231930436256, - "elementary_charge": 1.602176634e-19, - "fine_structure_constant": 0.0072973525693, - "hartree2ev": 27.211386245988, - "hartree2kcalmol": 627.5094740630558, - "hartree2kjmol": 2625.4996394798254, - "hartree2simagnetizability": 78.9451185, - "hartree2wavenumbers": 219474.6313632, - "light_speed": 137.035999084, - "meter2bohr": 18897261246.2577 - }, - "geom_opt": { - "init_step_size": -0.5, - "max_force_component": 0.005, - "max_history_length": 10, - "max_iter": 100, - "minimal_step_size": 0.01, - "run": false, - "subspace_tolerance": 0.001, - "use_previous_guess": false - }, - "molecule": { - "charge": 1, - "coords": [ - { - "atom": "li", - "r_rms": 4.0992133976e-05, - "xyz": [ - -5.46737452, - 2.65708721, - 0.38412463 - ] - }, - { - "atom": "li", - "r_rms": 4.0992133976e-05, - "xyz": [ - 2.48697407, - 1.9706631, - -0.29143356 - ] - }, - { - "atom": "h", - "r_rms": 2.6569547399e-05, - "xyz": [ - -0.09374931, - -1.62164958, - -3.76992803 - ] - } - ], - "multiplicity": 1 - }, - "mpi": { - "bank_size": -1, - "numerically_exact": true, - "omp_threads": -1, - "shared_memory_size": 10000 - }, - "mra": { - "basis_order": 5, - "basis_type": "interpolating", - "boxes": [ - 2, - 2, - 2 - ], - "corner": [ - -1, - -1, - -1 - ], - "max_scale": 20, - "min_scale": -5 - }, - "printer": { - "file_name": "gs", - "print_constants": false, - "print_level": 0, - "print_mpi": false, - "print_prec": 6, - "print_width": 75 - }, - "rsp_calculations": {}, - "scf_calculation": { - "fock_operator": { - "coulomb_operator": { - "poisson_prec": 0.001, - "shared_memory": false - }, - "exchange_operator": { - "exchange_prec": -1.0, - "poisson_prec": 0.001 - }, - "kinetic_operator": { - "derivative": "abgv_55" - }, - "nuclear_operator": { - "nuclear_model": "point_like", - "proj_prec": 0.001, - "shared_memory": false, - "smooth_prec": 0.001 - }, - "xc_operator": { - "shared_memory": false, - "xc_functional": { - "cutoff": 0.0, - "functionals": [ - { - "coef": 1.0, - "name": "pbe" - } - ], - "spin": false - } - } + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] }, - "initial_guess": { - "environment": "None", - "external_field": "None", - "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", - "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", - "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", - "file_basis": "initial_guess/mrchem.bas", - "file_chk": "checkpoint/phi_scf", - "file_gto_a": "initial_guess/mrchem.moa", - "file_gto_b": "initial_guess/mrchem.mob", - "file_gto_p": "initial_guess/mrchem.mop", - "file_phi_a": "initial_guess/phi_a_scf", - "file_phi_b": "initial_guess/phi_b_scf", - "file_phi_p": "initial_guess/phi_p_scf", - "localize": true, - "method": "DFT (PBE)", - "prec": 0.001, - "relativity": "None", - "restricted": true, - "screen": 12.0, - "type": "sad_gto", - "zeta": 0 + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] }, - "occupancies": [], - "properties": { - "dipole_moment": { - "dip-1": { - "operator": "h_e_dip", - "precision": 0.001, - "r_O": [ - 0.0, - 0.0, - 0.0 - ] - } - } + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000 + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "gs", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 }, - 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"schema_name": "mrchem_output", - "schema_version": 1, "success": true - } - } \ No newline at end of file + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} \ No newline at end of file diff --git a/tests/li2h_imom/reference/li2h_gs.out b/tests/li2h_imom/reference/li2h_gs.out index ff81e739f..42721e043 100644 --- a/tests/li2h_imom/reference/li2h_gs.out +++ b/tests/li2h_imom/reference/li2h_gs.out @@ -10,9 +10,9 @@ *** VERSION 1.2.0-alpha *** *** *** *** Git branch mom_merged *** -*** Git commit hash a1a2e5991d8adbd8494b-dirty *** +*** Git commit hash aec5c05c74a8084661ef-dirty *** *** Git commit author Niklas Göllmann *** -*** Git commit date Fri May 10 13:22:30 2024 +0200 *** +*** Git commit date Mon Jun 3 10:21:30 2024 +0200 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -27,8 +27,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 + OpenMP threads : 8 + Total cores : 8 --------------------------------------------------------------------------- @@ -51,7 +51,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Git commit date : Wed Jun 14 14:11:39 2023 +0200 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (1 threads) + Parallelization : OpenMP (8 threads) --------------------------------------------------------------------------- @@ -138,27 +138,27 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Environment : None External fields : None Precision : 1.00000e-03 - Localization : On + Localization : Off ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 14.863406627558 - E-N energy : (au) -37.441618204764 - Coulomb energy : (au) 9.309598665660 + Kinetic energy : (au) 14.864298452416 + E-N energy : (au) -37.441534789804 + Coulomb energy : (au) 9.309571677796 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -3.849947860239 + X-C energy : (au) -3.849942029202 N-N energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Electronic energy : (au) -17.118560771785 + Electronic energy : (au) -17.117606688794 Nuclear energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Total energy : (au) -1.508845892373e+01 - : (kcal/mol) -9.468150923650e+03 - : (kJ/mol) -3.961474346455e+04 - : (eV) -4.105778836302e+02 + Total energy : (au) -1.508750484073e+01 + : (kcal/mol) -9.467552227533e+03 + : (kJ/mol) -3.961223852000e+04 + : (eV) -4.105519217094e+02 =========================================================================== @@ -167,11 +167,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2.00 p : (au) -2.195904564824 - 1 2.00 p : (au) -2.124305335225 - 2 2.00 p : (au) -0.121805398839 + 0 2.00 p : (au) -2.195382298641 + 1 2.00 p : (au) -2.124392128750 + 2 2.00 p : (au) -0.121805989151 --------------------------------------------------------------------------- - Sum occupied : (au) -8.884030597775 + Sum occupied : (au) -8.883160833086 =========================================================================== @@ -202,20 +202,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 14.863406627558 - E-N energy : (au) -37.441618204764 - Coulomb energy : (au) 9.309598665660 + Kinetic energy : (au) 14.864298452416 + E-N energy : (au) -37.441534789804 + Coulomb energy : (au) 9.309571677796 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -3.849947860239 + X-C energy : (au) -3.849942029202 N-N energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Electronic energy : (au) -17.118560771785 + Electronic energy : (au) -17.117606688794 Nuclear energy : (au) 2.030101848059 --------------------------------------------------------------------------- - Total energy : (au) -1.508845892373e+01 - : (kcal/mol) -9.468150923650e+03 - : (kJ/mol) -3.961474346455e+04 - : (eV) -4.105778836302e+02 + Total energy : (au) -1.508750484073e+01 + : (kcal/mol) -9.467552227533e+03 + : (kJ/mol) -3.961223852000e+04 + : (eV) -4.105519217094e+02 =========================================================================== @@ -224,11 +224,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2.00 p : (au) -2.195904564824 - 1 2.00 p : (au) -2.124305335225 - 2 2.00 p : (au) -0.121805398839 + 0 2.00 p : (au) -2.195382298641 + 1 2.00 p : (au) -2.124392128750 + 2 2.00 p : (au) -0.121805989151 --------------------------------------------------------------------------- - Sum occupied : (au) -8.884030597775 + Sum occupied : (au) -8.883160833086 =========================================================================== @@ -237,9 +237,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Index : x y z --------------------------------------------------------------------------- - 0 : 2.486494 1.970711 -0.291397 - 1 : -5.466821 2.656985 0.384057 - 2 : 0.009173 -1.359761 -3.516145 + 0 : -5.465635 2.656916 0.383952 + 1 : 2.485325 1.970808 -0.291291 + 2 : 0.009184 -1.359758 -3.516142 =========================================================================== @@ -248,17 +248,17 @@ Index : x y z --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 5.942308 -6.535870 6.846970 + Electronic vector : 5.942250 -6.535930 6.846963 Magnitude : (au) 11.176297 - : (Debye) 28.407315 + : (Debye) 28.407314 --------------------------------------------------------------------------- Nuclear vector : -9.034951 12.261601 -3.491855 Magnitude : (au) 15.625948 : (Debye) 39.717198 --------------------------------------------------------------------------- - Total vector : -3.092642 5.725731 3.355115 - Magnitude : (au) 7.321559 - : (Debye) 18.609547 + Total vector : -3.092700 5.725672 3.355108 + Magnitude : (au) 7.321534 + : (Debye) 18.609484 =========================================================================== @@ -268,6 +268,6 @@ Index : x y z *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 1m 9s *** +*** Wall time : 0h 0m 15s *** *** *** *************************************************************************** \ No newline at end of file