diff --git a/python/mrchem/CUBEparser.py b/python/mrchem/CUBEparser.py index 271366c8a..0fed255dc 100644 --- a/python/mrchem/CUBEparser.py +++ b/python/mrchem/CUBEparser.py @@ -41,15 +41,15 @@ def parse_files(user_dict, direction=None, state=None): found = False for key, val in cube_guess_dict.items(): if (direction is not None): - data_type = "_".join(key.split("_")[2:]) + f"_{direction:d}" + data_type = "_".join(key.split("_")[2:]) + f"_rsp_{direction:d}" path_list = _get_paths(Path(val), rsp=True, direction=direction) elif (state is not None): - data_type = "_".join(key.split("_")[2:]) + f"_{state:d}" - path_list = _get_paths(Path(val), exc=True, state=state) + data_type = "_".join(key.split("_")[2:]) + f"_exc_{state:d}" + path_list = _get_paths(Path(val), exc=True, state=state) else: data_type = "_".join(key.split("_")[2:]) path_list = _get_paths(Path(val)) - + if path_list: found = found or True _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir) @@ -61,7 +61,6 @@ def parse_files(user_dict, direction=None, state=None): def _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir): cube_list = [] - if not vector_dir.is_dir(): vector_dir.mkdir() @@ -80,13 +79,17 @@ def _write_cube_vectors(path_list, data_type, world_unit, pc, vector_dir): def _get_paths(path, rsp=False, exc=False, direction=None, state=None): directory = path.parent - prefix = path.name if (not rsp) else f"{path.name}_rsp_{direction:d}" if (not exc) else f"{path.name}_exc_{state:d}" + prefix = path.name + if (rsp): + prefix = f"{path.name}_rsp_{direction:d}" + elif (exc): + prefix = f"{path.name}_exc_{state:d}" + if directory.is_dir(): path_l = [file.resolve() for file in directory.glob(f"{prefix}*.cube")] else: path_l = [] - return path_l diff --git a/python/mrchem/helpers.py b/python/mrchem/helpers.py index c968b7b9d..bb05e999f 100644 --- a/python/mrchem/helpers.py +++ b/python/mrchem/helpers.py @@ -344,12 +344,12 @@ def write_rsp_calc(omega, user_dict, origin): "file_y_p": f"{file_dict['guess_y_p']}_rsp_{dir:d}", "file_y_a": f"{file_dict['guess_y_a']}_rsp_{dir:d}", "file_y_b": f"{file_dict['guess_y_b']}_rsp_{dir:d}", - "file_CUBE_x_p": f"{vector_dir}CUBE_x_p_{dir:d}_vector.json", - "file_CUBE_x_a": f"{vector_dir}CUBE_x_a_{dir:d}_vector.json", - "file_CUBE_x_b": f"{vector_dir}CUBE_x_b_{dir:d}_vector.json", - "file_CUBE_y_p": f"{vector_dir}CUBE_y_p_{dir:d}_vector.json", - "file_CUBE_y_a": f"{vector_dir}CUBE_y_a_{dir:d}_vector.json", - "file_CUBE_y_b": f"{vector_dir}CUBE_y_b_{dir:d}_vector.json", + "file_CUBE_x_p": f"{vector_dir}CUBE_x_p_rsp_{dir:d}_vector.json", + "file_CUBE_x_a": f"{vector_dir}CUBE_x_a_rsp_{dir:d}_vector.json", + "file_CUBE_x_b": f"{vector_dir}CUBE_x_b_rsp_{dir:d}_vector.json", + "file_CUBE_y_p": f"{vector_dir}CUBE_y_p_rsp_{dir:d}_vector.json", + "file_CUBE_y_a": f"{vector_dir}CUBE_y_a_rsp_{dir:d}_vector.json", + "file_CUBE_y_b": f"{vector_dir}CUBE_y_b_rsp_{dir:d}_vector.json", } if rsp_dict["write_orbitals"]: path_orbitals = rsp_dict["path_orbitals"] @@ -395,7 +395,6 @@ def write_exc_calc(user_dict, origin): exc_calc["states"] = [] for r in range(exc_dict["n_states"]): - exc_state = {} program_guess_type = user_guess_type @@ -478,7 +477,7 @@ def write_rsp_fock(user_dict, wf_dict): # Exchange-Correlation if wf_dict["method_type"] in ["dft"]: func_dict = [] - for line in wf_dict["dft_funcs"].split("\n" ): + for line in wf_dict["dft_funcs"].split("\n"): sp = line.split() if len(sp) > 0: func = sp[0].lower() diff --git a/src/chemistry/Molecule.cpp b/src/chemistry/Molecule.cpp index 8e959b3a7..cc89b6f11 100644 --- a/src/chemistry/Molecule.cpp +++ b/src/chemistry/Molecule.cpp @@ -74,19 +74,9 @@ Molecule::Molecule(const std::vector &coord_str, int c, int m) } void Molecule::initPerturbedOrbitals(bool dynamic, int n_states) { - MSG_INFO("before reserving the size of the vectors"); - std::cout << "size of state_vector to initialize " << n_states << "\n"; - // this->orbitals_x.reserve(n_states); - // this->orbitals_y.reserve(n_states); - // MSG_INFO("after reserving the size of the vectors"); - std::cout << "size of state_vector after reserving " << this->orbitals_x.size() << "\n"; - MSG_INFO("before loop to add vector pointers to nstate vecotr "); for (auto i = 0; i < n_states; i++) { auto orbital_x = std::make_shared(); - std::cout << "in the loop \n"; this->orbitals_x.push_back(orbital_x); - // this->orbitals_x[i] = std::make_shared(); - std::cout << "size of state_vector to initialize " << this->orbitals_x.size() << "\n"; if (dynamic) { auto orbital_y = std::make_shared(); this->orbitals_y.push_back(orbital_y); @@ -94,7 +84,6 @@ void Molecule::initPerturbedOrbitals(bool dynamic, int n_states) { this->orbitals_y.push_back(orbital_x); } } - std::cout << "size of state_vector after loop " << this->orbitals_x.size() << "\n"; } /** @brief Return number of electrons */ @@ -225,6 +214,7 @@ void Molecule::printGeometry() const { void Molecule::printEnergies(const std::string &txt) const { energy.print(txt); epsilon.print(txt); + if (txt == "final") omega.print(txt); } /** @brief Pretty output of molecular properties @@ -258,6 +248,7 @@ nlohmann::json Molecule::json() const { json_out["scf_energy"] = energy.json(); json_out["orbital_energies"] = epsilon.json(); + json_out["excitation_energies"] = omega.json(); if (not dipole.empty()) json_out["dipole_moment"] = {}; if (not quadrupole.empty()) json_out["quadrupole_moment"] = {}; if (not polarizability.empty()) json_out["polarizability"] = {}; diff --git a/src/chemistry/Molecule.h b/src/chemistry/Molecule.h index 7e0a03043..606d2d6fa 100644 --- a/src/chemistry/Molecule.h +++ b/src/chemistry/Molecule.h @@ -47,6 +47,7 @@ #include "properties/Magnetizability.h" #include "properties/NMRShielding.h" #include "properties/OrbitalEnergies.h" +#include "properties/ExcitationEnergies.h" #include "properties/Polarizability.h" #include "properties/QuadrupoleMoment.h" #include "properties/SCFEnergy.h" @@ -101,6 +102,8 @@ class Molecule final { auto getOrbitalsX_p(int state = 0) const { return this->orbitals_x[state]; } auto getOrbitalsY_p(int state = 0) const { return this->orbitals_y[state]; } auto getCavity_p() const { return this->cavity; } + auto getStatesX() const { return this->orbitals_x; } + auto getStatesY() const { return this->orbitals_y; } nlohmann::json json() const; void printGeometry() const; @@ -112,6 +115,7 @@ class Molecule final { SCFEnergy &getSCFEnergy() { return this->energy; } OrbitalEnergies &getOrbitalEnergies() { return this->epsilon; } + ExcitationEnergies &getExcitationEnergies() { return this->omega; } DipoleMoment &getDipoleMoment(const std::string &id) { return this->dipole.at(id); } QuadrupoleMoment &getQuadrupoleMoment(const std::string &id) { return this->quadrupole.at(id); } Polarizability &getPolarizability(const std::string &id) { return this->polarizability.at(id); } @@ -140,6 +144,7 @@ class Molecule final { // Properties SCFEnergy energy{}; OrbitalEnergies epsilon{}; + ExcitationEnergies omega{}; PropertyMap dipole{}; PropertyMap quadrupole{}; PropertyMap polarizability{}; diff --git a/src/driver.cpp b/src/driver.cpp index 52f399dc6..d1365a636 100644 --- a/src/driver.cpp +++ b/src/driver.cpp @@ -700,7 +700,7 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { */ json driver::rsp::run(const json &json_rsp, Molecule &mol) { auto run_exc = json_rsp.contains("states"); - if (not run_exc) { + if (!run_exc) { print_utils::headline(0, "Computing Linear Response Wavefunction"); } else { print_utils::headline(0, "Optimizing Transition Orbitals and Frequencies"); @@ -743,13 +743,13 @@ json driver::rsp::run(const json &json_rsp, Molecule &mol) { auto run_tda = false; auto iter_var = 0; RankOneOperator<3> h_1; - if (not run_exc) { + if ( !run_exc) { omega = json_rsp["frequency"]; dynamic = json_rsp["dynamic"]; iter_var = json_rsp["components"].size(); mol.initPerturbedOrbitals(dynamic, 1); const auto &json_pert = json_rsp["perturbation"]; - auto h_1 = driver::get_operator<3>(json_pert["operator"], json_pert); + h_1 = driver::get_operator<3>(json_pert["operator"], json_pert); json_out["perturbation"] = json_pert["operator"]; json_out["frequency"] = omega; json_out["components"] = {}; @@ -761,19 +761,19 @@ json driver::rsp::run(const json &json_rsp, Molecule &mol) { } else { MSG_ERROR("Response calculation badly initialized. No components or excited states") } + FockBuilder F_1; + const auto &json_fock_1 = json_rsp["fock_operator"]; + driver::build_fock_operator(json_fock_1, mol, F_1, 1); - const auto &json_fock = json_rsp["fock_operator"]; for (auto i = 0; i < iter_var; i++) { - FockBuilder F_1; if (run_exc) { - driver::build_fock_operator(json_fock, mol, F_1, 1, i, run_tda); - } else { - driver::build_fock_operator(json_fock, mol, F_1, 1); + F_1.clear(); + driver::build_fock_operator(json_fock_1, mol, F_1, 1, i, run_tda); } json comp_out = {}; - const auto &json_comp = not run_exc ? json_rsp["components"][i] : json_rsp["states"][i]; - if (not run_exc) { F_1.perturbation() = h_1[i]; } + const auto &json_comp = !run_exc ? json_rsp["components"][i] : json_rsp["states"][i]; + if (!run_exc) { F_1.perturbation() = h_1[i]; } /////////////////////////////////////////////////////////// /////////////// Setting Up Initial Guess ////////////// @@ -814,9 +814,24 @@ json driver::rsp::run(const json &json_rsp, Molecule &mol) { solver.setOrthPrec(orth_prec); comp_out["exc_solver"] = solver.optimize(mol, F_0, F_1, i); json_out["success"] = comp_out["exc_solver"]["converged"]; + //TODO implement write orbitals for the excited states and property calculations. if (json_out["success"]) { if (json_comp.contains("write_orbitals")) rsp::write_orbitals(json_comp["write_orbitals"], mol, dynamic); - if (json_rsp.contains("properties")) rsp::calc_properties(json_rsp["properties"], mol, 2, json_rsp["frequency"], i); + Timer t_lap; + t_lap.start(); + mrcpp::print::header(2, "Excitation energy"); + double w_au = comp_out["exc_solver"]["frequency"]; + auto w_cm = PhysicalConstants::get("hartree2wavenumbers") * w_au; + auto l_nm = (1.0e7 / w_cm); + + mrcpp::print::header(0, "Exciation energy (state " + std::to_string(i+1) + ")"); + print_utils::scalar(0, "Wavelength", l_nm, "(nm)"); + print_utils::scalar(0, "Frequency", w_au, "(au)"); + print_utils::scalar(0, " ", w_cm, "(cm-1)"); + mrcpp::print::separator(0, '-'); + mrcpp::print::separator(0, '=', 2); + mrcpp::print::footer(2, t_lap, 2); + } mol.getOrbitalsX(i).clear(); // Clear orbital vector mol.getOrbitalsY(i).clear(); // Clear orbital vector @@ -853,17 +868,15 @@ json driver::rsp::run(const json &json_rsp, Molecule &mol) { /////////////////////////////////////////////////////////// //////////// Compute Response Properties ////////////// /////////////////////////////////////////////////////////// - if (json_out["success"]) { if (json_comp.contains("write_orbitals")) rsp::write_orbitals(json_comp["write_orbitals"], mol, dynamic); - if (json_rsp.contains("properties")) rsp::calc_properties(json_rsp["properties"], mol, 2, json_rsp["frequency"], i); + if (json_rsp.contains("properties")) rsp::calc_properties(json_rsp["properties"], mol, i, json_rsp["frequency"]); } mol.getOrbitalsX(0).clear(); // Clear orbital vector mol.getOrbitalsY(0).clear(); // Clear orbital vector json_out["components"].push_back(comp_out); } } - F_0.clear(); mpi::barrier(mpi::comm_orb); if (run_exc) { @@ -1041,6 +1054,7 @@ void driver::rsp::calc_properties(const json &json_prop, Molecule &mol, int dir, mrcpp::print::footer(2, t_lap, 2); if (plevel == 1) mrcpp::print::time(1, "NMR shielding (para)", t_lap); } + if (json_prop.contains("hyperpolarizability")) MSG_ERROR("Hyperpolarizability not implemented"); if (json_prop.contains("geometric_derivative")) MSG_ERROR("Geometric derivative not implemented"); diff --git a/src/properties/ExcitationEnergies.h b/src/properties/ExcitationEnergies.h new file mode 100644 index 000000000..384185496 --- /dev/null +++ b/src/properties/ExcitationEnergies.h @@ -0,0 +1,90 @@ +/* + * MRChem, a numerical real-space code for molecular electronic structure + * calculations within the self-consistent field (SCF) approximations of quantum + * chemistry (Hartree-Fock and Density Functional Theory). + * Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. + * + * This file is part of MRChem. + * + * MRChem is free software: you can redistribute it and/or modify + * it under the terms of the GNU Lesser General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MRChem is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with MRChem. If not, see . + * + * For information on the complete list of contributors to MRChem, see: + * + */ + +#pragma once + +#include + +#include "mrchem.h" +#include "utils/print_utils.h" + +/** @class ExcitationEnergies + * + * @brief Simple POD container to hold the Excitation energies + * + */ + +namespace mrchem { + +// clang-format off +class ExcitationEnergies final { +public: + std::vector &getOmega() { return this->omega; } + + const std::vector &getOmega() const { return this->omega; } + + void print(const std::string &id) const { + auto pprec = 2 * mrcpp::Printer::getPrecision(); + auto w0 = mrcpp::Printer::getWidth() - 1; + auto w1 = 5; + auto w2 = 2 * w0 / 9; + auto w3 = w0 - 3 * w1 - 3 * w2; + + std::stringstream o_head; + o_head << std::setw(w1) << "r"; + o_head << std::string(w1 + w1 + w3 - 1, ' ') << ':'; + o_head << std::setw(3 * w2) << "Omega"; + + // could use this to print both the starting guess and final + // converged frequencies, could help to check the quality of the guess + mrcpp::print::header(0, "Excitation Energies (" + id + ")"); + println(0, o_head.str()); + mrcpp::print::separator(0, '-'); + + for (int i = 0; i < this->omega.size(); i++) { + std::stringstream o_txt; + o_txt << std::setw(w1 - 1) << i+1; + print_utils::scalar(0, o_txt.str(), this->omega[i], "(au)", pprec); + } + mrcpp::print::separator(0, '=', 2); + } + + nlohmann::json json() const { + const std::vector &ome = getOmega(); + nlohmann::json json_out; + for (auto i = 0; i < ome.size(); i++) { + std::stringstream state_key; + state_key << "state-" << i+1; + json_out[state_key.str()] = ome[i]; + } + return json_out; + } + +private: + std::vector omega; +}; +// clang-format on + +} // namespace mrchem diff --git a/src/properties/properties_fwd.h b/src/properties/properties_fwd.h index 4ddbc76e1..102b98add 100644 --- a/src/properties/properties_fwd.h +++ b/src/properties/properties_fwd.h @@ -33,5 +33,6 @@ class Magnetizability; class NMRShielding; class Polarizability; class OrbitalEnergies; +class ExcitationEnergies; } // namespace mrchem diff --git a/src/qmfunctions/QMFunction.cpp b/src/qmfunctions/QMFunction.cpp index ef5f51941..2bb81d0f6 100644 --- a/src/qmfunctions/QMFunction.cpp +++ b/src/qmfunctions/QMFunction.cpp @@ -78,7 +78,7 @@ void QMFunction::alloc(int type, mrcpp::MultiResolutionAnalysis<3> *mra) { void QMFunction::free(int type) { if (type == NUMBER::Real or type == NUMBER::Total) { - if (this->hasReal()) { delete this->func_ptr->re; } + if (hasReal()) delete this->func_ptr->re; this->func_ptr->re = nullptr; if (this->func_ptr->shared_mem_re) this->func_ptr->shared_mem_re->clear(); } diff --git a/src/qmfunctions/density_utils.cpp b/src/qmfunctions/density_utils.cpp index cd5204e1d..984e5d648 100644 --- a/src/qmfunctions/density_utils.cpp +++ b/src/qmfunctions/density_utils.cpp @@ -167,7 +167,6 @@ void density::compute_local_X(double prec, Density &rho, OrbitalVector &Phi, Orb if (Phi.size() != X.size()) MSG_ERROR("Size mismatch"); if (not rho.hasReal()) rho.alloc(NUMBER::Real); - auto x_t_x = orbital::dot(X, X); // each i-th element is \langle x_i | x_i \rangle // Compute local density from own orbitals rho.real().setZero(); for (int i = 0; i < Phi.size(); i++) { @@ -179,7 +178,6 @@ void density::compute_local_X(double prec, Density &rho, OrbitalVector &Phi, Orb Density rho_i(false); qmfunction::multiply_real(rho_i, X[i], Phi[i], mult_prec); - std::cout << "run tda = " << run_tda << "\n"; if (run_tda) { rho.add(1.0 * occ, rho_i); // should only be one for tda else 2.0 for standard } else { diff --git a/src/qmoperators/two_electron/ExchangePotentialD2.cpp b/src/qmoperators/two_electron/ExchangePotentialD2.cpp index 248c6b688..9105a632d 100644 --- a/src/qmoperators/two_electron/ExchangePotentialD2.cpp +++ b/src/qmoperators/two_electron/ExchangePotentialD2.cpp @@ -52,10 +52,9 @@ namespace mrchem { */ ExchangePotentialD2::ExchangePotentialD2(PoissonOperator_p P, OrbitalVector_p Phi, OrbitalVector_p X, OrbitalVector_p Y, double prec, bool run_tda) : ExchangePotential(P, Phi, prec) + , doTDA(run_tda) , orbitals_x(X) - , orbitals_y(Y) { - if (X == Y or run_tda) doTDA = true; -} + , orbitals_y(Y) { } /** @brief Save all orbitals in Bank, so that they can be accessed asynchronously */ void ExchangePotentialD2::setupBank() { @@ -101,12 +100,11 @@ Orbital ExchangePotentialD2::apply(Orbital phi_p) { MSG_ERROR("Uninitialized operator"); return phi_p.paramCopy(); } - Timer timer; OrbitalVector &Phi = *this->orbitals; OrbitalVector &X = *this->orbitals_x; OrbitalVector &Y = *this->orbitals_y; - + double prec = this->apply_prec; // use fixed exchange_prec if set explicitly, otherwise use setup prec double precf = (this->exchange_prec > 0.0) ? this->exchange_prec : prec; @@ -130,18 +128,19 @@ Orbital ExchangePotentialD2::apply(Orbital phi_p) { calcExchange_kij(precf, x_i, phi_i, phi_p, ex_xip); func_vec.push_back(ex_xip); coef_vec.push_back(spin_fac / phi_i.squaredNorm()); - if (not doTDA) { + if (!doTDA) { Orbital ex_iyp = phi_p.paramCopy(); calcExchange_kij(precf, phi_i, y_i, phi_p, ex_iyp); func_vec.push_back(ex_iyp); coef_vec.push_back(spin_fac / phi_i.squaredNorm()); } + } if (not mpi::my_orb(phi_i)) phi_i.free(NUMBER::Total); if (not mpi::my_orb(x_i)) x_i.free(NUMBER::Total); if (not mpi::my_orb(y_i)) y_i.free(NUMBER::Total); } - + // compute out_p = sum_i c_i*(ex_xip + ex_iyp) Orbital out_p = phi_p.paramCopy(); Eigen::Map coefs(coef_vec.data(), coef_vec.size()); @@ -191,7 +190,7 @@ Orbital ExchangePotentialD2::dagger(Orbital phi_p) { calcExchange_kij(precf, phi_i, x_i, phi_p, ex_ixp); func_vec.push_back(ex_ixp); coef_vec.push_back(spin_fac / phi_i.squaredNorm()); - if (not doTDA) { + if (!doTDA) { Orbital ex_yip = phi_p.paramCopy(); calcExchange_kij(precf, y_i, phi_i, phi_p, ex_yip); func_vec.push_back(ex_yip); diff --git a/src/scf_solver/ExcitedStatesSolver.cpp b/src/scf_solver/ExcitedStatesSolver.cpp index 5d780c5a1..9ca5f4d95 100644 --- a/src/scf_solver/ExcitedStatesSolver.cpp +++ b/src/scf_solver/ExcitedStatesSolver.cpp @@ -68,6 +68,8 @@ namespace mrchem { * */ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder &F_1, int state) { + // should start with a "computing frequency initial guess" , probably should do it in driver.cpp + Timer t_tot; json json_out; double err_o = 1.0; @@ -79,8 +81,6 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder OrbitalVector &Phi_0 = mol.getOrbitals(); OrbitalVector &X_n = mol.getOrbitalsX(state); - MSG_INFO("testing size of NStatevector "); - std::cout << "size of states vector " << mol.getStatesX().size() << "\n"; ComplexMatrix &F_mat_0 = mol.getFockMatrix(); @@ -257,6 +257,9 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder json_out["frequency"] = omega_n; json_out["wall_time"] = t_tot.elapsed(); json_out["converged"] = converged; + auto &omega_vec = mol.getExcitationEnergies().getOmega(); + omega_vec.push_back(omega_n); + return json_out; } @@ -308,22 +311,17 @@ void ExcitedStatesSolver::printProperty() const { mrcpp::print::separator(2, '='); println(2, o_head.str()); - mrcpp::print::separator(2, '-'); - printUpdate(1, " frequency", prop_1, prop_1 - prop_0, this->propThrs); + printUpdate(1, " Frequency", prop_1, prop_1 - prop_0, this->propThrs); mrcpp::print::separator(2, '=', 2); } void ExcitedStatesSolver::printParameters(double omega, const std::string &oper) const { std::stringstream o_calc; - o_calc << "Optimize linear response orbitals"; + o_calc << "Optimize Transition Orbitals and Frequencies"; std::stringstream o_omega; - if (this->dynamic) { - o_omega << std::setprecision(5) << std::fixed << omega << " au"; - } else { - o_omega << "Static field"; - } + o_omega << std::setprecision(5) << std::fixed << omega << " au"; std::stringstream o_kain; if (this->history > 0) { @@ -365,8 +363,7 @@ void ExcitedStatesSolver::printParameters(double omega, const std::string &oper) mrcpp::print::separator(0, '~'); print_utils::text(0, "Calculation ", o_calc.str()); - print_utils::text(0, "Frequency ", o_omega.str()); - print_utils::text(0, "Perturbation ", oper); + print_utils::text(0, "Guess frequency ", o_omega.str()); print_utils::text(0, "Method ", this->methodName); print_utils::text(0, "Relativity ", this->relativityName); print_utils::text(0, "Checkpointing ", (this->checkpoint) ? "On" : "Off"); diff --git a/src/scf_solver/GroundStateSolver.cpp b/src/scf_solver/GroundStateSolver.cpp index daabe9f54..d7c381def 100644 --- a/src/scf_solver/GroundStateSolver.cpp +++ b/src/scf_solver/GroundStateSolver.cpp @@ -82,6 +82,7 @@ void GroundStateSolver::printProperty() const { double Er_nuc_0 = scf_0.getNuclearReactionEnergy(); double Er_nuc_1 = scf_1.getNuclearReactionEnergy(); + bool has_react = (std::abs(Er_el_1) > mrcpp::MachineZero) || (std::abs(Er_nuc_1) > mrcpp::MachineZero); bool has_ext = (std::abs(E_eext_1) > mrcpp::MachineZero) || (std::abs(E_next_1) > mrcpp::MachineZero); @@ -265,22 +266,26 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F) { this->property.push_back(E_n.getTotalEnergy()); auto plevel = Printer::getPrintLevel(); - if (plevel < 1) { printConvergenceHeader("Total energy"); } + if (plevel < 1) { + printConvergenceHeader("Total energy"); + printConvergenceRow(0); + } + int nIter = 0; bool converged = false; json_out["cycles"] = {}; - for (auto nIter = 0; (nIter < this->maxIter) or (this->maxIter < 0); nIter++) { + while (nIter++ < this->maxIter or this->maxIter < 0) { json json_cycle; std::stringstream o_header; o_header << "SCF cycle " << nIter; mrcpp::print::header(1, o_header.str(), 0, '#'); mrcpp::print::separator(2, ' ', 1); - if (plevel < 1) printConvergenceRow(nIter); + // Initialize SCF cycle Timer t_scf; double orb_prec = adjustPrecision(err_o); double helm_prec = getHelmholtzPrec(); - if (nIter < 1) { + if (nIter < 2) { if (F.getReactionOperator() != nullptr) F.getReactionOperator()->updateMOResidual(err_t); F.setup(orb_prec); } @@ -347,7 +352,7 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F) { if (this->checkpoint) orbital::save_orbitals(Phi_n, this->chkFile); // Finalize SCF cycle - + if (plevel < 1) printConvergenceRow(nIter); printOrbitals(F_mat.real().diagonal(), errors, Phi_n, 0); mrcpp::print::separator(1, '-'); printResidual(err_t, converged); @@ -362,7 +367,6 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F) { json_out["cycles"].push_back(json_cycle); if (converged) break; } - std::cout << __FILE__ << " " << __LINE__ << " orbital energy " << F_mat.diagonal() << "\n"; F.clear(); mpi::barrier(mpi::comm_orb); @@ -394,11 +398,11 @@ bool GroundStateSolver::needLocalization(int nIter, bool converged) const { bool loc = false; if (not this->localize) { loc = false; - } else if (nIter <= 1 or converged) { + } else if (nIter <= 2 or converged) { loc = true; } else if (this->rotation == 0) { loc = false; - } else if (nIter % this->rotation == this->rotation - 1) { + } else if (nIter % this->rotation == 0) { loc = true; } return loc; @@ -415,11 +419,11 @@ bool GroundStateSolver::needDiagonalization(int nIter, bool converged) const { bool diag = false; if (this->localize) { diag = false; - } else if (nIter <= 1 or converged) { + } else if (nIter <= 2 or converged) { diag = true; } else if (this->rotation == 0) { diag = false; - } else if (nIter % this->rotation == this->rotation - 1) { + } else if (nIter % this->rotation == 0) { diag = true; } return diag; diff --git a/src/scf_solver/HelmholtzVector.cpp b/src/scf_solver/HelmholtzVector.cpp index efc4c677f..a46d0f35d 100644 --- a/src/scf_solver/HelmholtzVector.cpp +++ b/src/scf_solver/HelmholtzVector.cpp @@ -55,7 +55,7 @@ HelmholtzVector::HelmholtzVector(double pr, const DoubleVector &l) : prec(pr) { this->lambda = l; for (int i = 0; i < this->lambda.size(); i++) { - if (this->lambda(i) > 0.0) this->lambda(i) = -0.15; + if (this->lambda(i) > 0.0) this->lambda(i) = -0.5; // should be -0.15 for excite states, as resetting this to -0.5 kills the transition orbitals. } } diff --git a/src/scf_solver/LinearResponseSolver.cpp b/src/scf_solver/LinearResponseSolver.cpp index 3567839e9..fa354919f 100644 --- a/src/scf_solver/LinearResponseSolver.cpp +++ b/src/scf_solver/LinearResponseSolver.cpp @@ -64,13 +64,13 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ printParameters(omega, F_1.perturbation().name()); Timer t_tot; json json_out; - // Setup KAIN accelerators KAIN kain_x(this->history); KAIN kain_y(this->history); OrbitalVector &Phi_0 = mol.getOrbitals(); OrbitalVector &X_n = mol.getOrbitalsX(0); OrbitalVector &Y_n = mol.getOrbitalsY(0); + ComplexMatrix &F_mat_0 = mol.getFockMatrix(); ComplexMatrix F_mat_x = F_mat_0 + omega * ComplexMatrix::Identity(Phi_0.size(), Phi_0.size()); ComplexMatrix F_mat_y = F_mat_0 - omega * ComplexMatrix::Identity(Phi_0.size(), Phi_0.size()); @@ -259,12 +259,12 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ json_out["cycles"].push_back(json_cycle); if (converged) break; } - printConvergence(converged, "Symmetric property"); reset(); json_out["wall_time"] = t_tot.elapsed(); json_out["converged"] = converged; + return json_out; } diff --git a/src/scf_solver/SCFSolver.cpp b/src/scf_solver/SCFSolver.cpp index c7c9bfa39..7edcc2364 100644 --- a/src/scf_solver/SCFSolver.cpp +++ b/src/scf_solver/SCFSolver.cpp @@ -128,10 +128,10 @@ bool SCFSolver::checkConvergence(double err_o, double err_p) const { * Returns the difference between the i-th and (i-1)-th entry of the convergence vector. */ double SCFSolver::getUpdate(const std::vector &vec, int i, bool absPrec) const { - if (i < 0 or i > vec.size()) MSG_ERROR("Invalid argument"); - double E_i = vec[i]; + if (i < 1 or i > vec.size()) MSG_ERROR("Invalid argument"); + double E_i = vec[i - 1]; double E_im1 = 0.0; - if (i >= 1) { E_im1 = vec[i - 1]; } + if (i > 1) { E_im1 = vec[i - 2]; } double E_diff = E_i - E_im1; if (not absPrec and std::abs(E_i) > mrcpp::MachineZero) { E_diff *= 1.0 / E_i; } return E_diff; @@ -250,10 +250,10 @@ void SCFSolver::printConvergenceRow(int i) const { auto residual = this->error[i]; auto property = this->property[i]; - auto update = getUpdate(this->property, i, true); + auto update = getUpdate(this->property, i + 1, true); std::stringstream o_txt; - o_txt << std::setw(w1) << i + 1; + o_txt << std::setw(w1) << i; o_txt << std::setw(w2) << std::setprecision(pprec) << std::scientific << residual; o_txt << std::setw(w3) << std::setprecision(2 * pprec) << std::fixed << property; o_txt << std::setw(w2) << std::setprecision(pprec) << std::scientific << update; diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 8b4d64e1d..c08719144 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -28,5 +28,6 @@ add_subdirectory(li_pol_lda) add_subdirectory(hf_grad_lda) add_subdirectory(cube_parser) add_subdirectory(h2_scf_cube) +add_subdirectory(h2_tda_cube) add_subdirectory(li_solv) add_subdirectory(he_zora_scf_lda) diff --git a/tests/h2_tda_cube/CMakeLists.txt b/tests/h2_tda_cube/CMakeLists.txt new file mode 100644 index 000000000..42a006a0a --- /dev/null +++ b/tests/h2_tda_cube/CMakeLists.txt @@ -0,0 +1,11 @@ +if(ENABLE_MPI) + set(_h2_tda_cube_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +add_integration_test( + NAME "H2_tda_excited_states_CUBE" + LABELS "H2_tda_excited_states_CUBE;excited_states;mrchem;h2_tda_cube" + COST 100 + LAUNCH_AGENT ${_h2_tda_cube_launcher} + INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess + ) diff --git a/tests/h2_tda_cube/h2.inp b/tests/h2_tda_cube/h2.inp new file mode 100644 index 000000000..8a12346cc --- /dev/null +++ b/tests/h2_tda_cube/h2.inp @@ -0,0 +1,40 @@ +{ + "world_prec": 0.00001, + "world_size": 8, + "MPI": { + "numerically_exact": true + }, + "Molecule": { + "coords": "H 0.0000 0.0000 0.0000\nH 0.0000 0.0000 1.4\n" + }, + "WaveFunction": { + "method": "HF", + "restricted": true + }, + "Basis" : { + "type" : "Interpolating", + "order" : 7 + }, + "SCF": { + "run": false, + "guess_type": "mw", + "kain": 5, + "guess_prec": 0.0001 + + }, + "Properties":{ + "excited_states": true + }, + "ExcitedStates": { + "n_states": 2, + "run_tda": true, + "kain":5, + "max_iter":100 + }, + "Response": { + "orbital_thrs": 0.0001, + "property_thrs": 0.0001, + "guess_type": "cube", + "guess_prec": 0.001 + } +} diff --git a/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0.meta b/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0.meta new file mode 100644 index 000000000..b523a76c5 Binary files /dev/null and b/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0.meta differ diff --git a/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0_re.tree b/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0_re.tree new file mode 100644 index 000000000..c59b6e0ba Binary files /dev/null and b/tests/h2_tda_cube/initial_guess/phi_p_scf_idx_0_re.tree differ diff --git a/tests/h2_tda_cube/initial_guess/x_p_exc_0_0_re.cube b/tests/h2_tda_cube/initial_guess/x_p_exc_0_0_re.cube new file mode 100644 index 000000000..16ca34e67 --- /dev/null +++ b/tests/h2_tda_cube/initial_guess/x_p_exc_0_0_re.cube @@ -0,0 +1,170009 @@ +Cube file generated by VeloxChem +MO 1 (p) + -2 -16.478412 -16.478412 -16.478412 1 + 100 0.411960 0.000000 0.000000 + 100 0.000000 0.411960 0.000000 + 100 0.000000 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"mo_residual": 0.003013066215376503, + "wall_time": 3.432067057 + }, + { + "frequency": 0.47797502947367354, + "frequency_update": -5.436497565458609e-07, + "mo_residual": 0.001026634536724464, + "wall_time": 3.587240728 + }, + { + "frequency": 0.47797497744936596, + "frequency_update": -5.20243075841087e-08, + "mo_residual": 0.0002772181003637051, + "wall_time": 3.846244984 + }, + { + "frequency": 0.4779749709330865, + "frequency_update": -6.516279460466734e-09, + "mo_residual": 8.738692328905402e-05, + "wall_time": 3.945593138 + } + ], + "frequency": 0.4779749709330865, + "wall_time": 22.42703412 + } + } + ], + "success": true + } + }, + "scf_calculation": { + "initial_energy": { + "E_ee": 1.3169973041264535, + "E_eext": 0.0, + "E_el": -1.8480261757605887, + "E_en": -3.6326104567610846, + "E_kin": 1.1261132104374654, + "E_next": 0.0, + "E_nn": 0.7142857142857143, + "E_nuc": 0.7142857142857143, + "E_tot": -1.1337404614748743, + "E_x": -0.6585262335634231, + "E_xc": 0.0, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/h2_tda_cube/reference/h2.out b/tests/h2_tda_cube/reference/h2.out new file mode 100644 index 000000000..a85697249 --- /dev/null +++ b/tests/h2_tda_cube/reference/h2.out @@ -0,0 +1,400 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch old_states *** +*** Git commit hash f6fc2c1ab114423ffa6c-dirty *** +*** Git commit author Gabriel Gerez *** +*** Git commit date Fri Jan 13 11:26:36 2023 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 12 + Total cores : 12 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.4.1 + Git branch : HEAD + Git commit hash : 75d41879b1908a94a452 + Git commit author : Stig Rune Jensen + Git commit date : Thu Jan 6 11:38:53 2022 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (12 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 7 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 128.00000 128.00000 128.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -128.00000 -128.00000 -128.00000 ] + upper bounds : [ 128.00000 128.00000 128.00000 ] + total length : [ 256.00000 256.00000 256.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 H : 0.000000 0.000000 0.000000 + 1 H : 0.000000 0.000000 1.400000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.700000 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project MW molecular orbitals + Precision : 1.00000e-04 + Restricted : True + MO file : initial_guess/phi_p_scf +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 1.000000040096e+00 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : Hartree-Fock + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-04 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 1.126113210437 + E-N energy : (au) -3.632610456761 + Coulomb energy : (au) 1.316997304126 + Exchange energy : (au) -0.658526233563 + X-C energy : (au) 0.000000000000 + N-N energy : (au) 0.714285714286 +--------------------------------------------------------------------------- + Electronic energy : (au) -1.848026175761 + Nuclear energy : (au) 0.714285714286 +--------------------------------------------------------------------------- + Total energy : (au) -1.133740461475e+00 + : (kcal/mol) -7.114328807041e+02 + : (kJ/mol) -2.976635172866e+03 + : (eV) -3.085064959990e+01 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -0.594777504903 +--------------------------------------------------------------------------- + Sum occupied : (au) -1.189555009806 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Optimizing Transition Orbitals and Frequencies *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project cube file molecular orbitals + Precision : 1.00000e-03 + Restricted : True + MO file : cube_vectors/CUBE_x_p_exc_0_vector.json +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 9.957811825833e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize Transition Orbitals and Frequencies + Guess frequency : 0.47092 au + Method : Hartree-Fock + Relativity : None + Checkpointing : Off + Max iterations : 100 + KAIN solver : 5 + Start precision : 1.00000e-05 + Final precision : 1.00000e-05 + Helmholtz precision : Dynamic + Property threshold : 1.00000e-04 + Orbital threshold : 1.00000e-04 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Iter MO residual Excited state energy Update +--------------------------------------------------------------------------- + 0 1.000000e+00 0.470922903134 4.709229e-01 + 1 1.891674e-02 0.468174068965 -2.748834e-03 + 2 4.397715e-03 0.468152418760 -2.165020e-05 + 3 2.267919e-03 0.468143888251 -8.530510e-06 + 4 1.258745e-03 0.468141539851 -2.348400e-06 + 5 2.924155e-04 0.468141357250 -1.826011e-07 + 6 9.250486e-05 0.468141352369 -4.881406e-09 +--------------------------------------------------------------------------- + SCF converged in 6 iterations! +=========================================================================== + + +=========================================================================== + Exciation energy (state 1) +--------------------------------------------------------------------------- + Wavelength : (nm) 97.328194 + Frequency : (au) 0.468141 + : (cm-1) 102745.150737 +--------------------------------------------------------------------------- +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project cube file molecular orbitals + Precision : 1.00000e-03 + Restricted : True + MO file : cube_vectors/CUBE_x_p_exc_1_vector.json +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 9.974310292951e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize Transition Orbitals and Frequencies + Guess frequency : 0.48059 au + Method : Hartree-Fock + Relativity : None + Checkpointing : Off + Max iterations : 100 + KAIN solver : 5 + Start precision : 1.00000e-05 + Final precision : 1.00000e-05 + Helmholtz precision : Dynamic + Property threshold : 1.00000e-04 + Orbital threshold : 1.00000e-04 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Iter MO residual Excited state energy Update +--------------------------------------------------------------------------- + 0 1.000000e+00 0.480592047431 4.805920e-01 + 1 3.730330e-02 0.478012488389 -2.579559e-03 + 2 1.021778e-02 0.477978798135 -3.369025e-05 + 3 3.013066e-03 0.477975573123 -3.225012e-06 + 4 1.026635e-03 0.477975029474 -5.436498e-07 + 5 2.772181e-04 0.477974977449 -5.202431e-08 + 6 8.738692e-05 0.477974970933 -6.516279e-09 +--------------------------------------------------------------------------- + SCF converged in 6 iterations! +=========================================================================== + + +=========================================================================== + Exciation energy (state 2) +--------------------------------------------------------------------------- + Wavelength : (nm) 95.325813 + Frequency : (au) 0.477975 + : (cm-1) 104903.380546 +--------------------------------------------------------------------------- +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 H : 0.000000 0.000000 0.000000 + 1 H : 0.000000 0.000000 1.400000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.700000 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 1.126113210437 + E-N energy : (au) -3.632610456761 + Coulomb energy : (au) 1.316997304126 + Exchange energy : (au) -0.658526233563 + X-C energy : (au) 0.000000000000 + N-N energy : (au) 0.714285714286 +--------------------------------------------------------------------------- + Electronic energy : (au) -1.848026175761 + Nuclear energy : (au) 0.714285714286 +--------------------------------------------------------------------------- + Total energy : (au) -1.133740461475e+00 + : (kcal/mol) -7.114328807041e+02 + : (kJ/mol) -2.976635172866e+03 + : (eV) -3.085064959990e+01 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -0.594777504903 +--------------------------------------------------------------------------- + Sum occupied : (au) -1.189555009806 +=========================================================================== + + +=========================================================================== + Excitation Energies (final) +--------------------------------------------------------------------------- + r : Omega +--------------------------------------------------------------------------- + 1 : (au) 0.468141352369 + 2 : (au) 0.477974970933 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : -0.000000 -0.000000 -1.400000 + Magnitude : (au) 1.400000 + : (Debye) 3.558445 +--------------------------------------------------------------------------- + Nuclear vector : 0.000000 0.000000 1.400000 + Magnitude : (au) 1.400000 + : (Debye) 3.558445 +--------------------------------------------------------------------------- + Total vector : 0.000000 0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 50s *** +*** *** +*************************************************************************** + + diff --git a/tests/h2_tda_cube/test b/tests/h2_tda_cube/test new file mode 100755 index 000000000..acdebbc2a --- /dev/null +++ b/tests/h2_tda_cube/test @@ -0,0 +1,29 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +FILE = Path(__file__).resolve() +sys.path.append(str(FILE.parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +filters = { + SUM_OCCUPIED: rel_tolerance(1.0e-6), + E_KIN: rel_tolerance(1.0e-6), + E_EN: rel_tolerance(1.0e-6), + E_EE: rel_tolerance(1.0e-6), + E_X: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-6), + E_EEXT: rel_tolerance(1.0e-6), + E_NEXT: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-6), + EXCITAION_ENERGY(1): rel_tolerance(1.0e-4), + EXCITAION_ENERGY(2): rel_tolerance(1.0e-4), +} + +ierr = run(options, input_file="h2", filters=filters, extra_args=["--json"]) + +sys.exit(ierr) diff --git a/tests/tester.py b/tests/tester.py index d2e856890..01e3baa70 100644 --- a/tests/tester.py +++ b/tests/tester.py @@ -60,6 +60,8 @@ def POLARIZABILITY(frequency): return ("output", "properties", "polarizability", f"pol-{frequency:.6f}", "tensor") +def EXCITAION_ENERGY(state): + return ("output", "properties", "excitation_energies", f"state-{state}") def GEOMETRIC_DERIVATIVE(index, comp): return ("output", "properties", "geometric_derivative", f"geom-{index}", comp)