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 basis auxil_basis gaussian_type ecp_type ecp_elements ecp_quality ecp_basis ecp_auxil_basis

Self-consistency input variables

alpha_hybrid beta_hybrid gamma_hybrid no_4center grid_quality integral_quality partition_scheme nscf alpha_mixing mixing_scheme diis_switch level_shifting_energy init_hamiltonian tolscf min_overlap npulay_hist

Correlation and excited states post-treatment input variables

postscf tddft_grid_quality tda triplet nexcitation toldav frozencore ncoreg ncorew nvirtualg nvirtualw nvirtualspa selfenergy_state_min selfenergy_state_max selfenergy_state_range nomega_sigma step_sigma eta scissor alpha_cohsex beta_cohsex dft_core gamma_cohsex delta_cohsex epsilon_cohsex virtual_fno rcut_mbpt gwgamma_tddft

IO input variables

basis_path ignore_restart ignore_bigrestart print_matrix print_eri print_wfn print_cube print_w print_restart print_bigrestart print_sigma print_pdos print_multipole

Parallelization input variables

scalapack_block_min scalapack_nprow scalapack_npcol mpi_nproc_ortho






Complete list of input variables











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Generated by input_parameter.py on 08 December 2016