tddft_parameters Derived Type

type, public, bind(c) :: tddft_parameters


Inherited by

type~~tddft_parameters~~InheritedByGraph type~tddft_parameters tddft_parameters type~information information type~information->type~tddft_parameters tddft

Components

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public :: nstate = 1
integer(kind=c_int64_t), public :: target_state = 1
integer(kind=c_int64_t), public :: maxvec = 50
integer(kind=c_int64_t), public :: mult = 1
real(kind=c_double), public :: cnvtol = 1.0e-10_dp
real(kind=c_double), public :: zvconv = 1.0e-10_dp
logical(kind=c_bool), public :: debug_mode = .false.
logical(kind=c_bool), public :: tda = .false.
integer(kind=c_int64_t), public :: tlf = 2
real(kind=c_double), public :: HFScale = 1.0_dp
real(kind=c_double), public :: cam_alpha = 0.0_dp
real(kind=c_double), public :: cam_beta = 0.0_dp
real(kind=c_double), public :: cam_mu = 0.0_dp
real(kind=c_double), public :: spc_coco = 0.0_dp
real(kind=c_double), public :: spc_ovov = 0.0_dp
real(kind=c_double), public :: spc_coov = 0.0_dp

Source Code

  type, public, bind(c) :: tddft_parameters
    integer(c_int64_t) :: nstate = 1       !< Number of excited states
    integer(c_int64_t) :: target_state = 1 !< Target excited state for properties calculation, ground state == 0
    integer(c_int64_t) :: maxvec = 50      !< Max number of trial vectors
    integer(c_int64_t) :: mult = 1         !< MRSF multiplicity
    real(c_double) :: cnvtol = 1.0e-10_dp  !< convergence tolerance in the iterative TD-DFT step
    real(c_double) :: zvconv = 1.0e-10_dp  !< convergence tolerance in Z-vector equation
    logical(c_bool) :: debug_mode = .false.!< Debug print
    logical(c_bool) :: tda = .false.       !< switch for Tamm-Dancoff approximation
    integer(c_int64_t) :: tlf = 2          !< truncated Leibniz formula (TLF) approximation algorithm,
                                           !< 0   - zeroth-order (scales as O(n^2)) DO NOT WORK
                                           !< 1   - first-order (scales as O(n^3))
                                           !< 2   - second-order (scales as O(n^3))
    real(c_double) :: HFScale = 1.0_dp     !< HF scale for global hybrids in response calculations
    real(c_double) :: cam_alpha = 0.0_dp   !< alpha coefficient
    real(c_double) :: cam_beta = 0.0_dp    !< beta coefficient
    real(c_double) :: cam_mu = 0.0_dp      !< mu coefficient
    real(c_double) :: spc_coco = 0.0_dp    !< Spin-pair coupling parameter MRSF (C=closed, O=open, V=virtual MOs)
    real(c_double) :: spc_ovov = 0.0_dp    !< Spin-pair coupling parameter MRSF (C=closed, O=open, V=virtual MOs)
    real(c_double) :: spc_coov = 0.0_dp    !< Spin-pair coupling parameter MRSF (C=closed, O=open, V=virtual MOs)
  end type tddft_parameters