Input variable list



Mandatory input variables

scf basis

Physical system setup input variables

nspin charge magnetization temperature length_unit natom xyz_file nghost

General input variables

scf move_nuclei nstep tolforce basis auxil_basis incore gaussian_type ecp_type ecp_elements ecp_quality ecp_basis ecp_auxil_basis

Self-consistency input variables

alpha_hybrid beta_hybrid gamma_hybrid grid_quality integral_quality partition_scheme nscf alpha_mixing mixing_scheme diis_switch level_shifting_energy init_hamiltonian tolscf density_matrix_damping kerker_k0 min_overlap npulay_hist scf_diago_flavor

Correlation and excited states post-treatment input variables

postscf tddft_grid_quality nstep_gw tda triplet nexcitation toldav nstep_dav frozencore ncoreg ncorew nvirtualg nvirtualw nvirtualspa nomega_imag selfenergy_state_min selfenergy_state_max selfenergy_state_range nomega_sigma step_sigma pt3_a_diagrams pt_density_matrix use_correlated_density_matrix eta scissor alpha_cohsex beta_cohsex dft_core gamma_cohsex delta_cohsex epsilon_cohsex virtual_fno rcut_mbpt gwgamma_tddft ci_greens_function ci_type ci_nstate ci_nstate_self ci_spin_multiplicity

IO input variables

basis_path read_restart ignore_bigrestart force_energy_qp print_hartree print_density_matrix print_eri print_wfn print_cube read_fchk print_w print_restart print_bigrestart print_sigma print_pdos print_multipole

Hardware input variables

grid_memory scalapack_block_min eri3_nprow eri3_npcol eri3_nbatch scalapack_nprow scalapack_npcol mpi_nproc_ortho

Real time TDDFT

time_step time_sim prop_type excit_name excit_kappa excit_omega excit_time0 excit_dir pred_corr n_hist n_iter vel_projectile n_restart_tddft r_disc

IO Real time TDDFT

print_tddft_matrices print_cube_rho_tddft print_line_rho_tddft write_step calc_spectrum read_tddft_restart print_tddft_restart print_cube_diff_tddft print_dens_traj_tddft calc_q_matrix print_dens_traj calc_dens_disc






Complete list of input variables











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Generated by input_parameter.py on 04 December 2018