int2_compute_t Derived Type

type, public :: int2_compute_t

Inherits

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Components

Type	Visibility	Attributes		Name		Initial
type(basis_set),	public,	pointer	::	basis
type(atomic_structure),	public,	pointer	::	atoms
real(kind=dp),	public,	allocatable	::	schwarz_ints_regular(:,:)
real(kind=dp),	public,	allocatable	::	schwarz_ints_attenuated(:,:)
real(kind=dp),	public,	contiguous, pointer	::	schwarz_ints(:,:)	=>	null()
logical,	public		::	schwarz	=	.true.
integer,	public		::	buf_size	=	50000
integer,	public		::	skipped	=	0
type(int2_cutoffs_t),	public		::	cutoffs
type(int2_pair_storage),	public		::	ppairs
logical,	public		::	attenuated	=	.false.
real(kind=dp),	public		::	mu	=	1.0d99
type(par_env_t),	public		::	pe

Type-Bound Procedures

procedure, public, pass :: init => int2_compute_t_init

private subroutine int2_compute_t_init(this, basis, infos)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout)			::	this
type(basis_set),			target	::	basis
type(information),	intent(inout),		target	::	infos

procedure, public, pass :: set_screening => int2_compute_t_set_screening

private subroutine int2_compute_t_set_screening(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout)			::	this

procedure, public, pass :: clean => int2_compute_t_clean

private subroutine int2_compute_t_clean(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout)			::	this

procedure, public, pass :: run => int2_run

private subroutine int2_run(this, int2_consumer, stat, cam, alpha, beta, mu, alpha_coulomb, beta_coulomb)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout)			::	this
class(int2_compute_data_t),	intent(inout)			::	int2_consumer
integer,	intent(out),	optional		::	stat
logical,	intent(in),	optional		::	cam
real(kind=dp),	intent(in),	optional		::	alpha
real(kind=dp),	intent(in),	optional		::	beta
real(kind=dp),	intent(in),	optional		::	mu
real(kind=dp),	intent(in),	optional		::	alpha_coulomb
real(kind=dp),	intent(in),	optional		::	beta_coulomb

procedure, public, pass :: run_generic => int2_twoei

private subroutine int2_twoei(this, int2_consumer)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout),		target	::	this
class(int2_compute_data_t),	intent(inout)			::	int2_consumer

procedure, public, pass :: run_cam => int2_run_cam

private subroutine int2_run_cam(this, int2_consumer, alpha, beta, mu, alpha_coulomb, beta_coulomb)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_compute_t),	intent(inout)			::	this
class(int2_compute_data_t),	intent(inout)			::	int2_consumer
real(kind=dp),	intent(in)			::	alpha
real(kind=dp),	intent(in)			::	beta
real(kind=dp),	intent(in)			::	mu
real(kind=dp),	intent(in),	optional		::	alpha_coulomb
real(kind=dp),	intent(in),	optional		::	beta_coulomb