int2_cutoffs_t Derived Type

type, public :: int2_cutoffs_t


Inherited by

type~~int2_cutoffs_t~~InheritedByGraph type~int2_cutoffs_t int2_cutoffs_t type~int2_compute_t int2_compute_t type~int2_compute_t->type~int2_cutoffs_t cutoffs

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: integral_cutoff
real(kind=dp), public :: pair_cutoff
real(kind=dp), public :: quartet_cutoff
real(kind=dp), public :: exponent_cutoff
real(kind=dp), public :: pair_cutoff_squared
real(kind=dp), public :: quartet_cutoff_squared

Type-Bound Procedures

procedure, public :: get => get_int2_accuracy

  • private subroutine get_int2_accuracy(this, cutoff_integral_value, cutoff_prefactor_p, cutoff_prefactor_pq, cutoff_exp)

    @brief Get screening parameters for rotated axis integral code: - prefactor for single bra/ket shell pair; - total prefactor; - value of exponential coefficient.

    Arguments

    Type IntentOptional Attributes Name
    class(int2_cutoffs_t), intent(in) :: this
    real(kind=dp), intent(out) :: cutoff_integral_value
    real(kind=dp), intent(out) :: cutoff_prefactor_p
    real(kind=dp), intent(out) :: cutoff_prefactor_pq
    real(kind=dp), intent(out) :: cutoff_exp

procedure, public :: set => set_int2_accuracy

  • private subroutine set_int2_accuracy(this, cutoff_integral_value, cutoff_prefactor_p, cutoff_prefactor_pq, cutoff_exp)

    @brief Set screening parameters for rotated axis integral code: - prefactor for single bra/ket shell pair; - total prefactor; - value of exponential coefficient.

    Arguments

    Type IntentOptional Attributes Name
    class(int2_cutoffs_t), intent(inout) :: this
    real(kind=dp), intent(in) :: cutoff_integral_value
    real(kind=dp), intent(in) :: cutoff_prefactor_p
    real(kind=dp), intent(in) :: cutoff_prefactor_pq
    real(kind=dp), intent(in) :: cutoff_exp

Source Code

  type int2_cutoffs_t
     real(dp) :: integral_cutoff
     real(dp) :: pair_cutoff, quartet_cutoff, exponent_cutoff
     real(dp) :: pair_cutoff_squared
     real(dp) :: quartet_cutoff_squared
  contains
    procedure :: get => get_int2_accuracy
    procedure :: set => set_int2_accuracy
  end type int2_cutoffs_t