Lines Matching defs:tagname
116 SUBROUTINE qes_init_espresso(obj, tagname, input, Units, general_info, parallel_info, step,& argument
122 CHARACTER(LEN=*), INTENT(IN) :: tagname local
199 SUBROUTINE qes_init_general_info(obj, tagname, xml_format, creator, created, job) argument
204 CHARACTER(LEN=*), INTENT(IN) :: tagname local
222 SUBROUTINE qes_init_parallel_info(obj, tagname, nprocs, nthreads, ntasks, nbgrp, npool, ndiag) argument
227 CHARACTER(LEN=*), INTENT(IN) :: tagname local
249 SUBROUTINE qes_init_input(obj, tagname, control_variables, atomic_species, atomic_structure,& argument
258 CHARACTER(LEN=*), INTENT(IN) :: tagname local
353 SUBROUTINE qes_init_step(obj, tagname, n_step, scf_conv, atomic_structure, total_energy, forces,& argument
359 CHARACTER(LEN=*), INTENT(IN) :: tagname local
400 SUBROUTINE qes_init_output(obj, tagname, algorithmic_info, atomic_species, atomic_structure,& argument
408 CHARACTER(LEN=*), INTENT(IN) :: tagname local
490 SUBROUTINE qes_init_timing(obj, tagname, total, partial) argument
495 CHARACTER(LEN=*), INTENT(IN) :: tagname local
516 SUBROUTINE qes_init_clock(obj, tagname, label, cpu, wall, calls) argument
521 CHARACTER(LEN=*), INTENT(IN) :: tagname local
544 SUBROUTINE qes_init_control_variables(obj, tagname, title, calculation, restart_mode, prefix,& argument
552 CHARACTER(LEN=*), INTENT(IN) :: tagname local
601 SUBROUTINE qes_init_xml_format(obj, tagname, NAME, VERSION, xml_format) argument
606 CHARACTER(LEN=*), INTENT(IN) :: tagname local
622 SUBROUTINE qes_init_creator(obj, tagname, NAME, VERSION, creator) argument
627 CHARACTER(LEN=*), INTENT(IN) :: tagname local
643 SUBROUTINE qes_init_created(obj, tagname, DATE, TIME, created) argument
648 CHARACTER(LEN=*), INTENT(IN) :: tagname local
664 SUBROUTINE qes_init_atomic_species(obj, tagname, ntyp, species, pseudo_dir) argument
669 CHARACTER(LEN=*), INTENT(IN) :: tagname local
692 …SUBROUTINE qes_init_species(obj, tagname, name, pseudo_file, mass, starting_magnetization, spin_te… argument
697 CHARACTER(LEN=*), INTENT(IN) :: tagname local
739 …SUBROUTINE qes_init_atomic_structure(obj, tagname, nat, cell, alat, bravais_index, alternative_axe… argument
745 CHARACTER(LEN=*), INTENT(IN) :: tagname local
801 SUBROUTINE qes_init_atomic_positions(obj, tagname, atom) argument
806 CHARACTER(LEN=*), INTENT(IN) :: tagname local
820 SUBROUTINE qes_init_atom(obj, tagname, name, atom, position, index) argument
825 CHARACTER(LEN=*), INTENT(IN) :: tagname local
853 SUBROUTINE qes_init_wyckoff_positions(obj, tagname, space_group, atom, more_options) argument
858 CHARACTER(LEN=*), INTENT(IN) :: tagname local
881 SUBROUTINE qes_init_cell(obj, tagname, a1, a2, a3) argument
886 CHARACTER(LEN=*), INTENT(IN) :: tagname local
902 SUBROUTINE qes_init_dft(obj, tagname, functional, hybrid, dftU, vdW) argument
907 CHARACTER(LEN=*), INTENT(IN) :: tagname local
940 …SUBROUTINE qes_init_hybrid(obj, tagname, qpoint_grid, ecutfock, exx_fraction, screening_parameter,& argument
947 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1013 SUBROUTINE qes_init_qpoint_grid(obj, tagname, nqx1, nqx2, nqx3, qpoint_grid) argument
1018 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1036 SUBROUTINE qes_init_dftU(obj, tagname, lda_plus_u_kind, Hubbard_U, Hubbard_J0, Hubbard_alpha,& argument
1043 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1166 SUBROUTINE qes_init_HubbardCommon(obj, tagname, specie, HubbardCommon, label) argument
1171 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1192 SUBROUTINE qes_init_HubbardJ(obj, tagname, specie, label, HubbardJ) argument
1197 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1213 SUBROUTINE qes_init_starting_ns(obj, tagname, specie, label, spin, starting_ns) argument
1218 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1238 SUBROUTINE qes_init_Hubbard_ns(obj, tagname, specie, label, spin, index, order, Hubbard_ns) argument
1243 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1278 SUBROUTINE qes_init_HubbardBack(obj, tagname, species, background, l_number) argument
1283 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1301 SUBROUTINE qes_init_backL(obj, tagname, l_index, backL) argument
1306 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1320 SUBROUTINE qes_init_vdW(obj, tagname, vdw_corr, dftd3_version, dftd3_threebody, non_local_term,& argument
1327 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1430 SUBROUTINE qes_init_spin(obj, tagname, lsda, noncolin, spinorbit) argument
1435 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1451 …SUBROUTINE qes_init_bands(obj, tagname, occupations, nbnd, smearing, tot_charge, tot_magnetization… argument
1456 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1505 SUBROUTINE qes_init_smearing(obj, tagname, degauss, smearing) argument
1510 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1524 SUBROUTINE qes_init_occupations(obj, tagname, occupations, spin) argument
1529 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1548 …SUBROUTINE qes_init_basis(obj, tagname, ecutwfc, gamma_only, ecutrho, fft_grid, fft_smooth, fft_bo… argument
1553 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1600 SUBROUTINE qes_init_basis_set(obj, tagname, ecutwfc, fft_grid, ngm, npwx, reciprocal_lattice,& argument
1606 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1661 SUBROUTINE qes_init_basisSetItem(obj, tagname, nr1, nr2, nr3, basisSetItem) argument
1666 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1684 SUBROUTINE qes_init_reciprocal_lattice(obj, tagname, b1, b2, b3) argument
1689 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1705 SUBROUTINE qes_init_electron_control(obj, tagname, diagonalization, mixing_mode, mixing_beta,& argument
1713 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1778 SUBROUTINE qes_init_k_points_IBZ(obj, tagname, monkhorst_pack, nk, k_point) argument
1783 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1816 SUBROUTINE qes_init_monkhorst_pack(obj, tagname, nk1, nk2, nk3, k1, k2, k3, monkhorst_pack) argument
1821 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1845 SUBROUTINE qes_init_k_point(obj, tagname, k_point, weight, label) argument
1850 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1876 …SUBROUTINE qes_init_ion_control(obj, tagname, ion_dynamics, upscale, remove_rigid_rot, refold_pos,& argument
1882 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1929 …SUBROUTINE qes_init_bfgs(obj, tagname, ndim, trust_radius_min, trust_radius_max, trust_radius_init… argument
1935 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1957 SUBROUTINE qes_init_md(obj, tagname, pot_extrapolation, wfc_extrapolation, ion_temperature,& argument
1963 CHARACTER(LEN=*), INTENT(IN) :: tagname local
1989 SUBROUTINE qes_init_cell_control(obj, tagname, cell_dynamics, pressure, wmass, cell_factor,& argument
1995 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2051 …SUBROUTINE qes_init_symmetry_flags(obj, tagname, nosym, nosym_evc, noinv, no_t_rev, force_symmorph… argument
2056 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2078 SUBROUTINE qes_init_boundary_conditions(obj, tagname, assume_isolated, esm, fcp_opt, fcp_mu) argument
2083 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2116 SUBROUTINE qes_init_esm(obj, tagname, bc, nfit, w, efield) argument
2121 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2139 SUBROUTINE qes_init_ekin_functional(obj, tagname, ecfixed, qcutz, q2sigma) argument
2144 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2160 …SUBROUTINE qes_init_spin_constraints(obj, tagname, spin_constraints, lagrange_multiplier, target_m… argument
2165 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2186 …SUBROUTINE qes_init_electric_field(obj, tagname, electric_potential, dipole_correction, gate_setti… argument
2194 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2269 …SUBROUTINE qes_init_gate_settings(obj, tagname, use_gate, zgate, relaxz, block, block_1, block_2, … argument
2274 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2328 …SUBROUTINE qes_init_atomic_constraints(obj, tagname, num_of_constraints, tolerance, atomic_constra… argument
2333 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2351 SUBROUTINE qes_init_atomic_constraint(obj, tagname, constr_parms, constr_type, constr_target) argument
2356 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2372 SUBROUTINE qes_init_inputOccupations(obj, tagname, ispin, spin_factor, inputOccupations) argument
2377 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2395 …SUBROUTINE qes_init_outputElectricField(obj, tagname, BerryPhase, finiteElectricFieldInfo, dipoleI… argument
2400 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2438 …SUBROUTINE qes_init_BerryPhaseOutput(obj, tagname, totalPolarization, totalPhase, ionicPolarizatio… argument
2443 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2465 …SUBROUTINE qes_init_dipoleOutput(obj, tagname, idir, dipole, ion_dipole, elec_dipole, dipoleField,& argument
2471 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2495 SUBROUTINE qes_init_finiteFieldOut(obj, tagname, electronicDipole, ionicDipole) argument
2500 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2514 SUBROUTINE qes_init_polarization(obj, tagname, polarization, modulus, direction) argument
2519 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2535 SUBROUTINE qes_init_ionicPolarization(obj, tagname, ion, charge, phase) argument
2540 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2556 SUBROUTINE qes_init_electronicPolarization(obj, tagname, firstKeyPoint, phase, spin) argument
2561 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2582 SUBROUTINE qes_init_phase(obj, tagname, phase, ionic, electronic, modulus) argument
2587 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2620 …SUBROUTINE qes_init_gateInfo(obj, tagname, pot_prefactor, gate_zpos, gate_gate_term, gatefieldEner… argument
2625 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2643 SUBROUTINE qes_init_convergence_info(obj, tagname, scf_conv, opt_conv) argument
2648 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2667 SUBROUTINE qes_init_scf_conv(obj, tagname, convergence_achieved, n_scf_steps, scf_error) argument
2672 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2688 SUBROUTINE qes_init_opt_conv(obj, tagname, convergence_achieved, n_opt_steps, grad_norm) argument
2693 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2709 SUBROUTINE qes_init_algorithmic_info(obj, tagname, real_space_q, uspp, paw, real_space_beta) argument
2714 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2737 SUBROUTINE qes_init_symmetries(obj, tagname, nsym, nrot, space_group, symmetry) argument
2742 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2762 …SUBROUTINE qes_init_symmetry(obj, tagname, info, rotation, fractional_translation, equivalent_atom… argument
2767 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2795 SUBROUTINE qes_init_equivalent_atoms(obj, tagname, nat, equivalent_atoms) argument
2800 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2816 SUBROUTINE qes_init_info(obj, tagname, info, name, class, time_reversal) argument
2821 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2854 SUBROUTINE qes_init_outputPBC(obj, tagname, assume_isolated) argument
2859 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2871 …SUBROUTINE qes_init_magnetization(obj, tagname, lsda, noncolin, spinorbit, total, absolute, do_mag… argument
2876 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2903 SUBROUTINE qes_init_total_energy(obj, tagname, etot, eband, ehart, vtxc, etxc, ewald, demet,& argument
2909 CHARACTER(LEN=*), INTENT(IN) :: tagname local
2991 SUBROUTINE qes_init_band_structure(obj, tagname, lsda, noncolin, spinorbit, nelec, wf_collected,& argument
2999 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3092 SUBROUTINE qes_init_ks_energies(obj, tagname, k_point, npw, eigenvalues, occupations) argument
3097 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3115 SUBROUTINE qes_init_closed(obj, tagname, DATE, TIME, closed) argument
3120 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3136 SUBROUTINE qes_init_vector(obj, tagname, vector) argument
3141 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3155 SUBROUTINE qes_init_integerVector(obj, tagname, integerVector) argument
3160 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3175 SUBROUTINE qes_init_matrix_1(obj, tagname, dims, mat, order) argument
3180 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3207 SUBROUTINE qes_init_matrix_2(obj, tagname, dims, mat, order) argument
3212 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3239 SUBROUTINE qes_init_matrix_3(obj, tagname, dims, mat, order) argument
3244 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3272 SUBROUTINE qes_init_integerMatrix_1(obj, tagname, dims, mat, order) argument
3277 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3304 SUBROUTINE qes_init_integerMatrix_2(obj, tagname, dims, mat, order) argument
3309 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3336 SUBROUTINE qes_init_integerMatrix_3(obj, tagname, dims, mat, order) argument
3341 CHARACTER(LEN=*), INTENT(IN) :: tagname local
3368 SUBROUTINE qes_init_scalarQuantity(obj, tagname, Units, scalarQuantity) argument
3373 CHARACTER(LEN=*), INTENT(IN) :: tagname local