atomic_basis_gbl Module Reference

Functions/Subroutines
subroutine	generate_shell_indices (this)
subroutine	two_electron_integrals (this, integral_storage, integral_options)
pure subroutine	is_2p_continuum_is_CCTT (ij, kl, is_CC, is_TT, is_2p_continuum, is_CCTT)
subroutine	shell_quartet_two_electron_integrals (this, ij, kl, integral_options, int_index, integrals, number_of_shell_integrals)
subroutine	normalize_continuum (this, a)
integer function, dimension(size(bf_indices, 2))	integral_index (this, integral_type, bf_indices)
subroutine	assemble_overlap_matrix (this, ao_integrals, overlap_matrix)
character(len=line_len) function	get_basis_name (this)
logical function	is_initialized (this)
logical function	contains_btos (this)

Function/Subroutine Documentation

assemble_overlap_matrix()

subroutine atomic_basis_gbl::assemble_overlap_matrix	(	class(atomic_orbital_basis_obj)	this,
		type(p2d_array_obj)	ao_integrals,
		real(kind=cfp), dimension(:,:), allocatable	overlap_matrix
	)

contains_btos()

logical function atomic_basis_gbl::contains_btos

(

class(atomic_orbital_basis_obj)

this

)

generate_shell_indices()

subroutine atomic_basis_gbl::generate_shell_indices

(

class(atomic_orbital_basis_obj)

this

)

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get_basis_name()

character(len=line_len) function atomic_basis_gbl::get_basis_name

(

class(atomic_orbital_basis_obj)

this

)

integral_index()

integer function, dimension(size(bf_indices,2)) atomic_basis_gbl::integral_index	(	class(atomic_orbital_basis_obj)	this,
		character(len=*), intent(in)	integral_type,
		integer, dimension(:,:), intent(in)	bf_indices
	)

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is_2p_continuum_is_CCTT()

pure subroutine atomic_basis_gbl::is_2p_continuum_is_CCTT	(	integer, intent(in)	ij,
		integer, intent(in)	kl,
		logical, dimension(:), intent(in)	is_CC,
		logical, dimension(:), intent(in)	is_TT,
		logical, intent(out)	is_2p_continuum,
		logical, intent(out)	is_CCTT
	)

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is_initialized()

logical function atomic_basis_gbl::is_initialized

(

class(atomic_orbital_basis_obj)

this

)

normalize_continuum()

subroutine atomic_basis_gbl::normalize_continuum	(	class(atomic_orbital_basis_obj)	this,
		real(kind=cfp), intent(in)	a
	)

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shell_quartet_two_electron_integrals()

subroutine atomic_basis_gbl::shell_quartet_two_electron_integrals	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	ij,
		integer, intent(in)	kl,
		class(integral_options_obj), intent(in)	integral_options,
		integer, dimension(:,:), allocatable	int_index,
		real(kind=cfp), dimension(:,:), allocatable	integrals,
		integer, intent(out)	number_of_shell_integrals
	)

two_electron_integrals()

subroutine atomic_basis_gbl::two_electron_integrals	(	class(atomic_orbital_basis_obj)	this,
		class(integral_storage_obj), intent(inout)	integral_storage,
		class(integral_options_obj), intent(in)	integral_options
	)

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