basis_data_generic_gbl::basis_data_generic_obj Type Reference

Inheritance diagram for basis_data_generic_gbl::basis_data_generic_obj:

Collaboration diagram for basis_data_generic_gbl::basis_data_generic_obj:

Public Member Functions
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
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_shell()

procedure(add_shell_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::add_shell ( class(basis_data_generic_obj) this, class(shell_data_obj), intent(inout) shell_data )

pure virtual

Adds data for one shell into the basis set.

calculate_amplitudes()

procedure(amplitudes_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::calculate_amplitudes ( class(basis_data_generic_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 )

pure virtual

Calculates amplitudes for all functions in the basis up to the channel with the given maximum l-value of and radial distance from CMS.

final()

procedure(final_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::final ( class(basis_data_generic_obj) this )

pure virtual

Finalizes the basis set.

get_basis_name()

procedure(get_basis_name_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::get_basis_name ( class(basis_data_generic_obj) this )

pure virtual

Returns the character string identifying the basis set. This is used for input/output involving disk.

get_continuum_flags()

procedure(get_continuum_flags_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::get_continuum_flags ( class(basis_data_generic_obj) this, integer, intent(in) irr, logical, dimension(:), allocatable list )

pure virtual

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.

get_shell_data()

procedure(get_shell_data_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::get_shell_data ( class(basis_data_generic_obj) this, integer, intent(in) i, class(shell_data_obj), intent(out) shell_data )

pure virtual

Returns the shell data for the i-th shell in the basis set. This is used for input/output involving disk.

get_shell_name()

procedure(get_shell_name_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::get_shell_name ( class(basis_data_generic_obj) this, integer, intent(in) i )

pure virtual

Returns the character string identifying the i-th shell in the basis set. This is used for input/output involving disk.

init()

procedure(init_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::init ( class(basis_data_generic_obj) this, integer, intent(in) n, class(geometry_obj), intent(in) geometry )

pure virtual

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

integral_index()

procedure(integral_index_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::integral_index ( class(basis_data_generic_obj) this, character(len=*), intent(in) integral_type, integer, dimension(:,:), intent(in) bf_indices, logical, intent(in) two_p_continuum )

pure virtual

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.

is_initialized()

procedure(is_initialized_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::is_initialized ( class(basis_data_generic_obj) this )

pure virtual

Returns .true. if the basis set has been initialized.

one_electron_integrals()

procedure(one_electron_integrals_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::one_electron_integrals ( class(basis_data_generic_obj) this, class(integral_storage_obj), intent(inout) integral_storage, class(integral_options_obj), intent(in) integral_options )

pure virtual

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

print()

procedure(print_bdg), deferred basis_data_generic_gbl::basis_data_generic_obj::print ( class(basis_data_generic_obj) this )

pure virtual

Prints the basis set data to stdout.

read()

procedure, non_overridable basis_data_generic_gbl::basis_data_generic_obj::read ( class(basis_data_generic_obj) this, character(len=*), intent(in) path )

final

Reads the basis set data from the given file.

two_electron_integrals()

procedure(two_electron_integrals_bdg_intf), deferred basis_data_generic_gbl::basis_data_generic_obj::two_electron_integrals ( class(basis_data_generic_obj) this, class(integral_storage_obj), intent(inout) integral_storage, class(integral_options_obj), intent(in) integral_options )

pure virtual

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.

write()

procedure, non_overridable basis_data_generic_gbl::basis_data_generic_obj::write ( class(basis_data_generic_obj) this, character(len=*), intent(in) path )

final

Writes the basis set data into the given file.

Member Data Documentation

number_of_functions

integer basis_data_generic_gbl::basis_data_generic_obj::number_of_functions = 0

The number of functions generated by all shells in the basis.

number_of_shells

integer basis_data_generic_gbl::basis_data_generic_obj::number_of_shells = 0

Total number of shells in the basis.

symmetry_data

type(symmetry_obj) basis_data_generic_gbl::basis_data_generic_obj::symmetry_data

The symmetry specification is fully in control of the user.

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

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