wf_data Derived Type

type, public :: wf_data

wave function data


Components

Type Visibility Attributes Name Initial
integer, public :: n_nuc
integer, public :: n_basis
integer, public :: nr_basis
integer, public :: n_grid
integer, public :: n_mo
integer, public :: homo_idx
integer, public :: nopen
integer, public :: multp
integer, public :: csf_num
real(kind=long), public, allocatable :: fidelity(:)
real(kind=long), public, allocatable :: fidelityb(:)
integer, public, allocatable :: n_occ(:)
integer, public, allocatable :: n_occ_old(:)
integer, public, allocatable :: irrep_mo(:)
integer, public :: state_irrep
real(kind=long), public, allocatable :: f_occ(:)
real(kind=long), public, allocatable :: d(:,:)
real(kind=long), public, allocatable :: d_old(:,:)
real(kind=long), public, allocatable :: d_old2(:,:)
real(kind=long), public, allocatable :: ce(:)
real(kind=long), public, allocatable :: lc(:,:)
real(kind=long), public, allocatable :: h(:,:)
real(kind=long), public, allocatable :: h0(:,:)
real(kind=long), public, allocatable :: h0_mo(:,:)
real(kind=long), public, allocatable :: h_old(:,:)
real(kind=long), public, allocatable :: levelshift(:)
integer, public, allocatable :: n_occ_a(:)
integer, public, allocatable :: n_occ_b(:)
real(kind=long), public, allocatable :: f_occ_a(:)
real(kind=long), public, allocatable :: f_occ_b(:)
real(kind=long), public, allocatable :: h_a(:,:)
real(kind=long), public, allocatable :: h_b(:,:)
real(kind=long), public, allocatable :: lc_a(:,:)
real(kind=long), public, allocatable :: lc_b(:,:)
real(kind=long), public, allocatable :: ce_a(:)
real(kind=long), public, allocatable :: ce_b(:)
real(kind=long), public, allocatable :: d_a(:,:)
real(kind=long), public, allocatable :: d_b(:,:)
real(kind=long), public, allocatable :: d_old_a(:,:)
real(kind=long), public, allocatable :: d_old_b(:,:)
real(kind=long), public, allocatable :: h_old_a(:,:)
real(kind=long), public, allocatable :: h_old_b(:,:)
real(kind=long), public, allocatable :: focka(:,:)
real(kind=long), public, allocatable :: fockb(:,:)
real(kind=long), public, allocatable :: da(:,:)
real(kind=long), public, allocatable :: db(:,:)
real(kind=long), public, allocatable :: errsave(:,:,:)
real(kind=long), public, allocatable :: hsave(:,:,:)
integer, public :: nsave = 0
real(kind=long), public, allocatable :: dsave(:,:,:)
real(kind=long), public, allocatable :: v_jsave(:,:)
real(kind=long), public, allocatable :: rho(:)
real(kind=long), public, allocatable :: rho_old(:)
real(kind=long), public, allocatable :: v_eff(:)
real(kind=long), public, allocatable :: v_old(:)
real(kind=long), public, allocatable :: v_ext(:)
real(kind=long), public, allocatable :: v_j(:)
real(kind=long), public, allocatable :: v_xc(:)
real(kind=long), public, allocatable :: v_xc_old(:)
real(kind=long), public, allocatable :: spin_density(:)
real(kind=long), public, allocatable :: v_xc_a(:)
real(kind=long), public, allocatable :: v_xc_b(:)
real(kind=long), public, allocatable :: v_eff_a(:)
real(kind=long), public, allocatable :: v_eff_b(:)
real(kind=long), public, allocatable :: rho_ini(:)
real(kind=long), public, allocatable :: lc_ini(:,:)
real(kind=long), public, allocatable :: lc_ini_b(:,:)
real(kind=long), public, allocatable :: basis_ini(:,:)
real(kind=long), public, allocatable :: strans(:,:)
real(kind=long), public :: e
real(kind=long), public :: e_old
real(kind=long), public :: e_old2
real(kind=long), public :: d_rho
real(kind=long), public :: d_rho_old
real(kind=long), public :: e_nuc
real(kind=long), public :: e_tot
real(kind=long), public :: e_ext
real(kind=long), public :: e_j
real(kind=long), public :: e_x
real(kind=long), public :: e_c
real(kind=long), public :: e_xc_int
real(kind=long), public :: e_ts
real(kind=long), public :: e_sum_orb
real(kind=long), public :: chem_pot
real(kind=long), public :: e_long_range(3)
real(kind=long), public, allocatable :: partial_charge(:)
real(kind=long), public, allocatable :: q_a(:)
real(kind=long), public, allocatable :: dipole_a(:,:)
logical, public :: switch_diis_on
logical, public :: switch_rstrct_on
logical, public :: switch_levelshift_off
logical, public :: switch_soscf_on
logical, public :: yes_mom
real(kind=long), public, allocatable :: grad(:)
integer(kind=1), public :: iscfstate = 0
integer, public :: ierr_o
integer, public :: n_iter_o
real(kind=long), public :: avgsqrovlp_w_refmo_o
real(kind=long), public :: prod_overlap
real(kind=long), public, allocatable :: partialpopulation_m(:)
real(kind=long), public, allocatable :: partialpopulation_l(:)
real(kind=long), public, allocatable :: partialpopulation_g(:)
real(kind=long), public, allocatable :: partialpopulation_g1(:)
real(kind=long), public, allocatable :: omin(:,:)
real(kind=long), public, allocatable :: smin(:,:)
integer, public, allocatable :: min_info(:,:)
real(kind=long), public, allocatable :: ce_grad(:,:)
logical, public :: f_occ_given

XXX real(long),allocatable :: partialPopulation(:) ! Loewdin or Mulliken population. Removed on 28.07.2015 to replace with 4 types of charges
integer, public, allocatable :: acceptable_convergenceat(:,:)
logical, public, allocatable :: apply_looser_threshold(:,:)
type(average_occ), public, allocatable :: av_occ(:)
real(kind=long), public, allocatable :: p_not_frozen(:,:)
integer, public, allocatable :: frozen_mo(:)
real(kind=long), public :: random_scale
real(kind=long), public, allocatable :: teint(:)
real(kind=long), public, allocatable :: teint_three_active(:)
real(kind=long), public, allocatable :: teint_abij(:)
real(kind=long), public, allocatable :: teint_abcd(:)
real(kind=long), public, allocatable :: teint_aibj(:)
real(kind=long), public, allocatable :: teint_ccij(:)
real(kind=long), public, allocatable :: teint_cicj(:)
real(kind=long), public, allocatable :: teint_cdij(:)
real(kind=long), public, allocatable :: teint_cidj(:)
real(kind=long), public, allocatable :: teint_cdei(:)
integer, public :: ncore
real(kind=long), public, allocatable :: e_cis(:)
real(kind=long), public, allocatable :: c_cis(:,:)
real(kind=long), public, allocatable :: c_cis_old(:,:)
real(kind=long), public, allocatable :: lc_old(:,:)
integer, public, allocatable :: cis_excitation(:,:)
logical, public :: yes_calculate_ci_overlap
logical, public :: yes_reinit
real(kind=long), public, allocatable :: e_ci(:)
real(kind=long), public, allocatable :: c_ci(:,:)
real(kind=long), public, allocatable :: o_ci(:,:)
real(kind=long), public, allocatable :: occ_overlap(:)
integer, public, allocatable :: occs_ci(:,:)
real(kind=long), public, allocatable :: d_ci(:,:)
integer, public :: state
logical, public :: yes_converged