atomic_basis_gbl::atomic_orbital_basis_obj Type Reference

Inheritance diagram for atomic_basis_gbl::atomic_orbital_basis_obj:

Collaboration diagram for atomic_basis_gbl::atomic_orbital_basis_obj:

Public Member Functions
procedure	init (this, n, geometry)
	Allocates space for a given number and type of shells of basis functions.
procedure	final (this)
	Finalizes the basis set.
procedure	add_cms_gtos (this, min_l, max_l, max_num, no_exps, exponents, n_gto, non_zero_at_boundary)
	Adds any function which is a primitive gto (single exponent) located at the center of mass, uses add_shell.
procedure	add_shell (this, shell_data)
	Adds data for one shell into the basis set. All target shells must be added before the continuum ones. This is important for the integral generation algorithms where this situation simplifies a lot what would otherwise be a complicated book-keeping. Internally, the norms of the contracted GTOs are multiplied in with the primitive norms. This strategy is used in the whole basis set to simplify things.
procedure	function_pair_ordered_index (this, i, j)
	This is an index for a quartet of shells for two-electron integrals. It works for both 1p and 2p in the continuum. It is assumed that on input the quartet of indices i,j,k,l are ordered so that: i.ge.j, k.ge.l – Testing.
procedure	get_function_pair_type (this, i, j)
	Returns the integer value characterizing the given type of the pair of functions: TT = 1, CT = 2, CC = 3.
procedure	one_electron_integrals (this, integral_storage, integral_options)
	Calculates and stores 1-electron integrals for all pairs of shells in the basis.
procedure	two_electron_integrals (this, integral_storage, integral_options)
	Calculates and stores 2-electron integrals for all pairs of shells in the basis.
procedure	integral_index (this, integral_type, bf_indices, two_p_continuum)
	Calculates index for the given type of integral. The integral type is given by one of the strings definied in the const module and by the number of basis functions on input. The two_p_continuum input variable distinguishes the two indexing methods used.
procedure	assemble_overlap_matrix (this, ao_integrals, overlap_matrix)
	Takes the p2d_array of integrals on input containing the overlap integrals and returns the 2D array corresponding to the AO overlap matrix.
procedure	get_basis_name (this)
	Returns the name of the basis set.
procedure	get_shell_name (this, i)
	Returns the name of the i-th shell in the basis set.
procedure	get_shell_data (this, i, shell_data)
	Returns the shell data for the i-th shell in the basis set.
procedure	get_all_CGTO_shells get_all_cgto_shells
	Returns an array containing data for all shells of CGTOs in the basis.
procedure	get_all_BTO_shells get_all_bto_shells
	Returns an array containing data for all shells of BTOs in the basis.
procedure	get_bspline_grid (this, bspline_grid)
	Returns the object bspline_grid_obj if the basis contains shells of BTO functions.
procedure	get_number_of_functions_in_shell (this, i)
	Returns the number of functions in a shell with the given index.
procedure	is_initialized (this)
	Returns the value of initialized.
procedure	get_symmetry_flags (this, irr, list, from, to)
	For a given IRR it returns a list of logical values of size equal to the number of functions in the basis. i-th element of the output array is set to .true. if the i-th function in the basis has symmetry irr andcoms from a shell between indices from and to.
procedure	get_continuum_flags (this, irr, list)
	For a given IRR it returns a list of logical values of size equal to the number of functions in the basis. i-th element of the output array is set to .true. if the i-th function in the basis is a continuum function with the given symmetry.
procedure	get_continuum_l_range (this, min_l, max_l)
	Returns the values of the smallest and largest L of the continuum functions in the basis. If the basis doesn't contain continuum then it terminates with an error.
procedure	print (this)
	Prints the basis set data to stdout.
procedure	calculate_amplitudes (this, a, normalize_to_a, amplitudes, continuum_channels)
	Calculates amplitudes for all basis functions in the basis and builds the channel numbers. The continuum is first normalized to the requested radius. The additional normalization factor for CGTOs is multiplied in with the primitive norms.
procedure	contains_cgtos (this)
	Returns .true. if the basis contains the CGTOs.
procedure	contains_btos (this)
	Returns .true. if the basis contains the BTOs.
procedure	normalize_continuum (this, a)
	Normalizes the atomic continuum functions to the R-matrix sphere with a given radius. The normalization is only done if a > 0.0_cfp.
procedure	eval_basis (this, r, n_points, ao_basis_at_r)
	Evaluates the AO basis for the given set of points in space.
Public Member Functions inherited from basis_data_generic_gbl::basis_data_generic_obj
procedure(init_bdg_intf), deferred	init (this, n, geometry)
	Allocates space for a given number and type of shells of basis functions.
procedure(final_bdg_intf), deferred	final (this)
	Finalizes the basis set.
procedure(add_shell_bdg_intf), deferred	add_shell (this, shell_data)
	Adds data for one shell into the basis set.
procedure(one_electron_integrals_bdg_intf), deferred	one_electron_integrals (this, integral_storage, integral_options)
	Calculates and stores 1-electron integrals for all pairs of shells in the basis.
procedure(two_electron_integrals_bdg_intf), deferred	two_electron_integrals (this, integral_storage, integral_options)
	Calculates and stores 2-electron integrals for all quartets of shells in the basis with possible exclusion of certain classes of integrals as specified on input in integral_options.
procedure(integral_index_bdg_intf), deferred	integral_index (this, integral_type, bf_indices, two_p_continuum)
	Calculates indices for 1-electron or 2-electron integrals given a list of pairs or quartets of basis functions and specifying the type of the integral to index. The two_p_continuum input variable is used only for AO integrals.
procedure, non_overridable	write (this, path)
	Writes the basis set data into the given file.
procedure, non_overridable	read (this, path)
	Reads the basis set data from the given file.
procedure(print_bdg), deferred	print (this)
	Prints the basis set data to stdout.
procedure(get_basis_name_bdg_intf), deferred	get_basis_name (this)
	Returns the character string identifying the basis set. This is used for input/output involving disk.
procedure(get_shell_name_bdg_intf), deferred	get_shell_name (this, i)
	Returns the character string identifying the i-th shell in the basis set. This is used for input/output involving disk.
procedure(get_shell_data_bdg_intf), deferred	get_shell_data (this, i, shell_data)
	Returns the shell data for the i-th shell in the basis set. This is used for input/output involving disk.
procedure(is_initialized_bdg_intf), deferred	is_initialized (this)
	Returns .true. if the basis set has been initialized.
procedure(get_continuum_flags_bdg_intf), deferred	get_continuum_flags (this, irr, list)
	For a given IRR it returns a list of logical values of size equal to the number of functions with that IRR in the basis. i-th element of the output array is set to .true. if the i-th function in the basis is a continuum function.
procedure(amplitudes_intf), deferred	calculate_amplitudes (this, a, normalize_to_a, amplitudes, continuum_channels)
	Calculates amplitudes for all functions in the basis up to the channel with the given maximum l-value of and radial distance from CMS.

Public Attributes
integer, dimension(:,:), allocatable	indices_to_shells
	Array of dimensions (2,number_of_basis_functions) containing mapping of basis function indices to shell indices (1) and indices within the shells (2). This table is useful for looking up which shells need to be involved in calculation of a given integral and for picking out the requested integral from the integral batch generated over shells of functions.
integer, dimension(:,:), allocatable	shell_descriptor
	For each shell (2nd dimension) the first dimension contains the following info: row 1: shell type (CGTO: 1, BTO: 2) row 2: index of the shell within its own type row 3: is a continuum shell (1) or not (0) row 4: starting index for the functions in the shell row 5: the number of functions in the shell row 6: the angular momentum of the shell The shell index corresponds to the order in which it was added to the basis.
integer	n_target_fns = -1
	Number of target functions, index of the last CT pair of functions and other values needed to index optimally 2-electron 1p continuum integrals.
integer	n_cont_fns = -1
integer	last_ct_fn = -1
integer	n_prec_ints = -1
integer	n_tt_pairs = -1
integer, dimension(:,:), allocatable	ordered_shell_pairs
	Indices mapping pairs of shells to a single index. This mapping is required to index properly 2p integrals with only 1p in the continuum in case of multiple MPI tasks being used.
integer	n_target_sh = -1
	Number of target shells, index of the last CT pair of shells and other values needed to index optimally 2-electron 1p continuum integrals in case of multiple MPI tasks are used.
integer	n_cont_sh = -1
integer	last_ct_sh = -1
integer	n_prec_sh = -1
integer	n_tt_sh_pairs = -1
integer, dimension(:,:), allocatable	shell_pair_indices
	shell_pair_indices: Mapping between indices of pairs of shells with the indices of the shells within their own type of shells of basis functions. shell_pair_type: Mapping between pairs of shells and their type: GG (1), BG (2), GB (3), BB (4).
integer, dimension(:), allocatable	shell_pair_type
integer	n_cgto_functions = -1
	Total number of CGTO functions in the basis.
real(kind=cfp), dimension(:,:), allocatable	ao_basis_at_r
	Auxiliary arrays used by eval_orbital.
real(kind=cfp), dimension(:,:), allocatable	r
Public Attributes inherited from basis_data_generic_gbl::basis_data_generic_obj
type(symmetry_obj)	symmetry_data
	The symmetry specification is fully in control of the user.
integer	number_of_shells = 0
	Total number of shells in the basis.
integer	number_of_functions = 0
	The number of functions generated by all shells in the basis.

Member Function/Subroutine Documentation

add_cms_gtos()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::add_cms_gtos	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	min_l,
		integer, intent(in)	max_l,
		integer, intent(in)	max_num,
		integer, dimension(min_l:max_l), intent(in)	no_exps,
		real(kind=cfp), dimension(1:max_num,min_l:max_l), intent(in)	exponents,
		integer, intent(out)	n_gto,
		logical, intent(in)	non_zero_at_boundary )

Adds any function which is a primitive gto (single exponent) located at the center of mass, uses add_shell.

add_shell()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::add_shell	(	class(atomic_orbital_basis_obj)	this,
		class(shell_data_obj), intent(inout)	shell_data )

Adds data for one shell into the basis set. All target shells must be added before the continuum ones. This is important for the integral generation algorithms where this situation simplifies a lot what would otherwise be a complicated book-keeping. Internally, the norms of the contracted GTOs are multiplied in with the primitive norms. This strategy is used in the whole basis set to simplify things.

assemble_overlap_matrix()

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

Takes the p2d_array of integrals on input containing the overlap integrals and returns the 2D array corresponding to the AO overlap matrix.

calculate_amplitudes()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::calculate_amplitudes	(	class(atomic_orbital_basis_obj)	this,
		real(kind=cfp), intent(in)	a,
		logical, intent(in)	normalize_to_a,
		real(kind=cfp), dimension(:,:), allocatable	amplitudes,
		integer, dimension(:,:), allocatable	continuum_channels )

Calculates amplitudes for all basis functions in the basis and builds the channel numbers. The continuum is first normalized to the requested radius. The additional normalization factor for CGTOs is multiplied in with the primitive norms.

contains_btos()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::contains_btos

(

class(atomic_orbital_basis_obj)

this

)

Returns .true. if the basis contains the BTOs.

contains_cgtos()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::contains_cgtos

(

class(atomic_orbital_basis_obj)

this

)

Returns .true. if the basis contains the CGTOs.

eval_basis()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::eval_basis	(	class(atomic_orbital_basis_obj)	this,
		real(kind=cfp), dimension(3,n_points), intent(in)	r,
		integer, intent(in)	n_points,
		real(kind=cfp), dimension(:,:), allocatable	ao_basis_at_r )

Evaluates the AO basis for the given set of points in space.

final()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::final

(

class(atomic_orbital_basis_obj)

this

)

Finalizes the basis set.

function_pair_ordered_index()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::function_pair_ordered_index	(	class(atomic_orbital_basis_obj), intent(in)	this,
		integer, intent(in)	i,
		integer, intent(in)	j )

This is an index for a quartet of shells for two-electron integrals. It works for both 1p and 2p in the continuum. It is assumed that on input the quartet of indices i,j,k,l are ordered so that: i.ge.j, k.ge.l – Testing.

Returns the ordered index of the given pair of basis functions: the function-pairs are ordered as TT, CT, CC starting from TT.

get_all_BTO_shells()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_all_BTO_shells

Returns an array containing data for all shells of BTOs in the basis.

get_all_CGTO_shells()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_all_CGTO_shells

Returns an array containing data for all shells of CGTOs in the basis.

get_basis_name()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_basis_name

(

class(atomic_orbital_basis_obj)

this

)

Returns the name of the basis set.

get_bspline_grid()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_bspline_grid	(	class(atomic_orbital_basis_obj)	this,
		type(bspline_grid_obj)	bspline_grid )

Returns the object bspline_grid_obj if the basis contains shells of BTO functions.

get_continuum_flags()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_continuum_flags	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	irr,
		logical, dimension(:), allocatable	list )

For a given IRR it returns a list of logical values of size equal to the number of functions in the basis. i-th element of the output array is set to .true. if the i-th function in the basis is a continuum function with the given symmetry.

get_continuum_l_range()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_continuum_l_range	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(out)	min_l,
		integer, intent(out)	max_l )

Returns the values of the smallest and largest L of the continuum functions in the basis. If the basis doesn't contain continuum then it terminates with an error.

get_function_pair_type()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_function_pair_type	(	class(atomic_orbital_basis_obj), intent(in)	this,
		integer, intent(in)	i,
		integer, intent(in)	j )

Returns the integer value characterizing the given type of the pair of functions: TT = 1, CT = 2, CC = 3.

get_number_of_functions_in_shell()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_number_of_functions_in_shell	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	i )

Returns the number of functions in a shell with the given index.

get_shell_data()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_shell_data	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	i,
		class(shell_data_obj), intent(out)	shell_data )

Returns the shell data for the i-th shell in the basis set.

get_shell_name()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_shell_name	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	i )

Returns the name of the i-th shell in the basis set.

get_symmetry_flags()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::get_symmetry_flags	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	irr,
		logical, dimension(:), allocatable	list,
		integer, intent(in)	from,
		integer, intent(in)	to )

For a given IRR it returns a list of logical values of size equal to the number of functions in the basis. i-th element of the output array is set to .true. if the i-th function in the basis has symmetry irr andcoms from a shell between indices from and to.

init()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::init	(	class(atomic_orbital_basis_obj)	this,
		integer, intent(in)	n,
		class(geometry_obj), intent(in)	geometry )

Allocates space for a given number and type of shells of basis functions.

integral_index()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::integral_index	(	class(atomic_orbital_basis_obj)	this,
		character(len=*), intent(in)	integral_type,
		integer, dimension(:,:), intent(in)	bf_indices,
		logical, intent(in)	two_p_continuum )

Calculates index for the given type of integral. The integral type is given by one of the strings definied in the const module and by the number of basis functions on input. The two_p_continuum input variable distinguishes the two indexing methods used.

is_initialized()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::is_initialized

(

class(atomic_orbital_basis_obj)

this

)

Returns the value of initialized.

normalize_continuum()

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

Normalizes the atomic continuum functions to the R-matrix sphere with a given radius. The normalization is only done if a > 0.0_cfp.

one_electron_integrals()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::one_electron_integrals	(	class(atomic_orbital_basis_obj)	this,
		class(integral_storage_obj), intent(inout)	integral_storage,
		class(integral_options_obj), intent(in)	integral_options )

Calculates and stores 1-electron integrals for all pairs of shells in the basis.

print()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::print

(

class(atomic_orbital_basis_obj)

this

)

Prints the basis set data to stdout.

two_electron_integrals()

procedure atomic_basis_gbl::atomic_orbital_basis_obj::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 )

Calculates and stores 2-electron integrals for all pairs of shells in the basis.

Member Data Documentation

ao_basis_at_r

real(kind=cfp), dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::ao_basis_at_r

Auxiliary arrays used by eval_orbital.

indices_to_shells

integer, dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::indices_to_shells

Array of dimensions (2,number_of_basis_functions) containing mapping of basis function indices to shell indices (1) and indices within the shells (2). This table is useful for looking up which shells need to be involved in calculation of a given integral and for picking out the requested integral from the integral batch generated over shells of functions.

last_ct_fn

integer atomic_basis_gbl::atomic_orbital_basis_obj::last_ct_fn = -1

last_ct_sh

integer atomic_basis_gbl::atomic_orbital_basis_obj::last_ct_sh = -1

n_cgto_functions

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_cgto_functions = -1

Total number of CGTO functions in the basis.

n_cont_fns

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_cont_fns = -1

n_cont_sh

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_cont_sh = -1

n_prec_ints

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_prec_ints = -1

n_prec_sh

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_prec_sh = -1

n_target_fns

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_target_fns = -1

Number of target functions, index of the last CT pair of functions and other values needed to index optimally 2-electron 1p continuum integrals.

n_target_sh

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_target_sh = -1

Number of target shells, index of the last CT pair of shells and other values needed to index optimally 2-electron 1p continuum integrals in case of multiple MPI tasks are used.

n_tt_pairs

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_tt_pairs = -1

n_tt_sh_pairs

integer atomic_basis_gbl::atomic_orbital_basis_obj::n_tt_sh_pairs = -1

ordered_shell_pairs

integer, dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::ordered_shell_pairs

Indices mapping pairs of shells to a single index. This mapping is required to index properly 2p integrals with only 1p in the continuum in case of multiple MPI tasks being used.

r

real(kind=cfp), dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::r

shell_descriptor

integer, dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::shell_descriptor

For each shell (2nd dimension) the first dimension contains the following info: row 1: shell type (CGTO: 1, BTO: 2) row 2: index of the shell within its own type row 3: is a continuum shell (1) or not (0) row 4: starting index for the functions in the shell row 5: the number of functions in the shell row 6: the angular momentum of the shell The shell index corresponds to the order in which it was added to the basis.

shell_pair_indices

integer, dimension(:,:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::shell_pair_indices

shell_pair_indices: Mapping between indices of pairs of shells with the indices of the shells within their own type of shells of basis functions. shell_pair_type: Mapping between pairs of shells and their type: GG (1), BG (2), GB (3), BB (4).

shell_pair_type

integer, dimension(:), allocatable atomic_basis_gbl::atomic_orbital_basis_obj::shell_pair_type

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The documentation for this type was generated from the following file:

• /scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/atomic_basis_mod.f90