int2_urohf_data_t Derived Type

type, public, extends(int2_fock_data_t) :: int2_urohf_data_t

Inherits

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Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	multipass	=	.false.
integer,	public		::	num_passes	=	1
integer,	public		::	cur_pass	=	1
real(kind=dp),	public		::	scale_coulomb	=	1.0d0
real(kind=dp),	public		::	scale_exchange	=	1.0d0
type(par_env_t),	public		::	pe
integer,	public		::	nshells	=	0
integer,	public		::	fockdim	=	0
integer,	public		::	nthreads	=	1
integer,	public		::	nfocks	=	1
real(kind=dp),	public,	allocatable	::	f(:,:,:)
real(kind=dp),	public,	allocatable	::	dsh(:,:)
real(kind=dp),	public		::	max_den	=	1.0d0
real(kind=dp),	public,	pointer	::	d(:,:)	=>	null()

Type-Bound Procedures

generic, public :: screen => screen_ij, screen_ijkl

private function int2_fock_data_t_screen_ij(this, xints, i, j) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(in)			::	this
real(kind=dp),	intent(in),		contiguous	::	xints(:,:)
integer,	intent(in)			::	i
integer,	intent(in)			::	j

Return Value real(kind=dp)

private function int2_fock_data_t_screen_ijkl(this, xints, i, j, k, l) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(in)			::	this
real(kind=dp),	intent(in),		contiguous	::	xints(:,:)
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	k
integer,	intent(in)			::	l

Return Value real(kind=dp)

procedure, public :: parallel_stop => int2_fock_data_t_parallel_stop

private subroutine int2_fock_data_t_parallel_stop(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(inout)			::	this

procedure, public :: clean => int2_fock_data_t_clean

private subroutine int2_fock_data_t_clean(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(inout)			::	this

procedure, public :: init_screen => int2_fock_data_t_init_screen

private subroutine int2_fock_data_t_init_screen(this, basis)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(inout),		target	::	this
type(basis_set),	intent(in)			::	basis

procedure, public :: screen_ij => int2_fock_data_t_screen_ij

private function int2_fock_data_t_screen_ij(this, xints, i, j) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(in)			::	this
real(kind=dp),	intent(in),		contiguous	::	xints(:,:)
integer,	intent(in)			::	i
integer,	intent(in)			::	j

Return Value real(kind=dp)

procedure, public :: screen_ijkl => int2_fock_data_t_screen_ijkl

private function int2_fock_data_t_screen_ijkl(this, xints, i, j, k, l) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(in)			::	this
real(kind=dp),	intent(in),		contiguous	::	xints(:,:)
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	k
integer,	intent(in)			::	l

Return Value real(kind=dp)

procedure, public :: int2_fock_data_t_parallel_start

private subroutine int2_fock_data_t_parallel_start(this, basis, nthreads)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(inout),		target	::	this
type(basis_set),	intent(in)			::	basis
integer,	intent(in)			::	nthreads

procedure, public :: int2_fock_data_t_parallel_stop

private subroutine int2_fock_data_t_parallel_stop(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_fock_data_t),	intent(inout)			::	this

procedure, public :: parallel_start => int2_urohf_data_t_parallel_start

private subroutine int2_urohf_data_t_parallel_start(this, basis, nthreads)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_urohf_data_t),	intent(inout),		target	::	this
type(basis_set),	intent(in)			::	basis
integer,	intent(in)			::	nthreads

procedure, public :: update => int2_urohf_data_t_update

private subroutine int2_urohf_data_t_update(this, buf)

Arguments

Type	Intent	Optional	Attributes		Name
class(int2_urohf_data_t),	intent(inout)			::	this
type(int2_storage_t),	intent(inout)			::	buf