1!dalton_copyright_start 2! 3! 4!dalton_copyright_end 5 6module lucita_cfg 7 8! stefan: please note that if you modify this module (e.g. add new variables) 9! do not forget to update sync_coworkers_cfg (in module sync_coworkers 10! in file par_sync_cw.F90) 11 12 implicit none 13 14 save 15 16! parameters 17 18 integer, parameter, public :: max_number_of_gas_spaces = 6 19 integer, parameter, public :: max_number_of_ptg_irreps = 8 20 integer, parameter, public :: max_ci_tasks = 20 21 integer, parameter, public :: lucita_cfg_nr_calc_sequences = 1 ! always one in this version, therefore a "parameter" 22 23! character block 24 25 character (len = 72), public :: lucita_cfg_run_title = 'no title specified' 26 character (len = 72), public :: lucita_cfg_ci_type = 'none' 27 character (len = 72), public :: lucita_ci_run_id = 'undefined ' 28 character (len = 12), public :: ci_task_list(max_ci_tasks) = 'undefined ' 29 30 31! logical block 32 33 logical, public :: lucita_cfg_inactive_shell_set = .false. 34 logical, public :: lucita_cfg_minmax_occ_gas_set = .false. 35 logical, public :: lucita_cfg_ras1_set = .false. 36 logical, public :: lucita_cfg_ras2_set = .false. 37 logical, public :: lucita_cfg_ras3_set = .false. 38 logical, public :: lucita_cfg_analyze_cvec = .false. 39 logical, public :: lucita_cfg_timing_par = .false. 40 logical, public :: lucita_cfg_natural_orb_occ_nr = .false. 41 logical, public :: lucita_cfg_fci_dump = .false. 42 logical, public :: lucita_cfg_transition_densm = .false. 43 logical, public :: lucita_cfg_initialize_cb = .true. 44 logical, public :: lucita_cfg_plus_combi = .false. 45 46! double precision block 47 48 real(8), public :: lucita_cfg_accepted_truncation = 1.0d-10 49 real(8), public :: lucita_cfg_convergence_c = 1.0d-05 50 real(8), public :: lucita_cfg_auxiliary_conv_c = 1.0d-05 51 real(8), public :: lucita_cfg_core_energy = 0.0d0 52 53! integer block 54 55 integer, public :: lucita_cfg_el_operator_level = 2 56 integer, public :: lucita_cfg_csym = 1 57 integer, public :: lucita_cfg_hcsym = 1 58 integer, public :: lucita_cfg_icstate = 0 59 integer, public :: lucita_cfg_spin1_2el_op = -1 60 integer, public :: lucita_cfg_spin2_2el_op = -1 61 integer, public :: lucita_cfg_nr_roots = 1 62 integer, public :: lucita_cfg_ptg_symmetry = 1 63 integer, public :: lucita_cfg_nr_active_e = -1 64 integer, public :: lucita_cfg_is_spin_multiplett = -1 65 integer, public :: lucita_cfg_global_print_lvl = 0 66 integer, public :: lucita_cfg_local_print_lvl = 0 67 integer, public :: lucita_cfg_nr_gas_spaces = 0 68 integer, public :: lucita_cfg_nr_ptg_irreps = 0 69 !integer, public :: lucita_cfg_nr_calc_sequences = 1 ! number of different GAS specifications 70 integer, public :: lucita_cfg_min_e_ras1 = 0 71 integer, public :: lucita_cfg_max_e_ras1 = 0 72 integer, public :: lucita_cfg_min_e_ras3 = 0 73 integer, public :: lucita_cfg_max_e_ras3 = 0 74 integer, public :: lucita_cfg_density_calc_lvl = 1 75 integer, public :: lucita_cfg_spindensity_calc_lvl = 0 76 integer, public :: lucita_cfg_restart_ci = 0 77 integer, public :: lucita_cfg_max_dav_subspace_dim = 0 78 integer, public :: lucita_cfg_max_nr_dav_ci_iter = 30 79 integer, public :: lucita_cfg_max_batch_size = 64000000 80 integer, public :: lucita_cfg_init_wave_f_type = 0 81 integer, public :: lucipar_cfg_ttss_dist_strategy = 2 82 integer, public :: lucipar_cfg_mem_reduction_multp = 3 83 84! input orbital spaces 85 integer, public :: nish_lucita(max_number_of_ptg_irreps) 86 integer, public :: naos_lucita(max_number_of_ptg_irreps) 87 integer, public :: nmos_lucita(max_number_of_ptg_irreps) 88 integer, public :: nas1_lucita(max_number_of_ptg_irreps) 89 integer, public :: nas2_lucita(max_number_of_ptg_irreps) 90 integer, public :: nas3_lucita(max_number_of_ptg_irreps) 91 integer, public :: ngsh_lucita(max_number_of_gas_spaces,max_number_of_ptg_irreps) 92 integer, public :: ngso_lucita(max_number_of_gas_spaces,2) 93 94! calculated orbital spaces based on input orbital spaces 95 integer, public :: nfro_lucita(max_number_of_ptg_irreps) ! might become input in future 96 integer, public :: nash_lucita(max_number_of_ptg_irreps) 97 integer, public :: nocc_lucita(max_number_of_ptg_irreps) 98 99end module 100