1!dalton_copyright_start 2! 3! 4!dalton_copyright_end 5 6module lucita_mcscf_srdftci_cfg 7 8! 9! add some explanation(s)... 10! 11 12 implicit none 13 14 save 15 16! integer 17 integer, parameter, public :: nr_of_weights_max = 100 18 19! input parameters 20 real(8), public :: weights(1:nr_of_weights_max) = 0.0d0 21 integer, public :: nr_of_weights = -1 22 23 integer, public :: srdft_restart_ci = 0 24 25! parameters 26 27! logical block 28 logical, public :: srdft_ci_1pdens_cref_restore = .false. 29 logical, public :: srdft_ci_with_lucita = .false. 30 logical, public :: do_sc_ensemble_dft = .false. 31 32! double precision block 33 34 real(8), allocatable, public :: srdft_srac_lucita(:) 35 real(8), allocatable, public :: srdft_cmo_lucita(:) 36 real(8), public :: emydft_mc2lu = 0.0d0 37 real(8), public :: emydftaux_mc2lu = 0.0d0 38 real(8), public :: ejcsr_mc2lu = 0.0d0 39 real(8), public :: ejvsr_mc2lu = 0.0d0 40 real(8), public :: edsr_mc2lu = 0.0d0 41 real(8), public :: edft_mc2lu(3) = 0.0d0 42 43 44end module 45