basis_data_generic_gbl::orbital_data_obj Type Reference

Inheritance diagram for basis_data_generic_gbl::orbital_data_obj:

Collaboration diagram for basis_data_generic_gbl::orbital_data_obj:

Public Member Functions
procedure	check (this)
procedure	normalize (this)
procedure	read (this, lunit, posit, pos_after_rw, version)
procedure	write (this, lunit, posit, pos_after_rw)
procedure	print (this)
procedure	eval (this, r, n_points)
procedure	name (this)
procedure	add_cms_continuum (this, is_continuum)
	Extends the orbital data with continuum orbitals assuming the atomic orbitals marked as continuum are centered on the CMS.
procedure	keep_first_n_orbitals (this, nob, select_orbitals_by)
Public Member Functions inherited from basis_data_generic_gbl::shell_data_obj
procedure(check_intf), deferred	check (this)
	Returns 0 if the type-bound parameters are consistent. Returns a non-zero value if an error in the parameters has been found.
procedure(normalize_intf), deferred	normalize (this)
	Calculates the value of norm.
procedure(read_intf), deferred	read (this, lunit, posit, pos_after_rw, version)
	Read-in the data for the basis function from a file. The file is assumed to be open for stream access. The input data are unit number and position in the file where the data start.
procedure(write_intf), deferred	write (this, lunit, posit, pos_after_rw)
	Writes the data for the basis function into a file. The file is assumed to be open for stream access. The input data are unit number and position in the file where the data should be written.
procedure(print_intf), deferred	print (this)
	Prints the shell data to the unit for standard output.
procedure(eval_intf), deferred	eval (this, r, n_points)
	Evaluates the shell of functions at an arbitrary point in space.
procedure(name_intf), deferred	name (this)
	Returns unique name characterizing the type of the shell of functions.

Public Attributes
integer	point_group = 0
	Point group symmetry of the orbitals in this set.
integer	irr = 0
	Ireducible representation of the orbitals in this set.
real(kind=cfp), dimension(:), allocatable	energy
	Energy of each orbital in a.u. (if available then it is set to a non-zero value). This array must be always allocated to size number_of_functions.
integer, dimension(:), allocatable	spin
	Electron spin in each orbital (if available then spin alpha is indicated by spin=1. Spin beta is indicated by spin=2).
real(kind=cfp), dimension(:), allocatable	occup
	Occupation number in each orbital (if available then it is set to a non-negative value).
integer	number_of_coefficients = 0
	How many coefficients does each orbital have (this number is always the same for all orbitals of the same symmetry).
real(kind=cfp), dimension(:,:), allocatable	coefficients
	Orbital coefficients (in columns). The first dimension must have size number_of_coefficients. The second dimension must have size number_of_functions.
Public Attributes inherited from basis_data_generic_gbl::shell_data_obj
real(kind=cfp)	norm = 0.0_cfp
	Normalization factor for the shell (this is typically independent of the m angular number).
integer	number_of_functions = 0
	Total number of functions generated by this shell.

Detailed Description

Todo

Include the index within symmetry: this can be useful

Member Function/Subroutine Documentation

add_cms_continuum()

procedure basis_data_generic_gbl::orbital_data_obj::add_cms_continuum	(	class(orbital_data_obj)	this,
		logical, dimension(:), intent(in)	is_continuum )

Extends the orbital data with continuum orbitals assuming the atomic orbitals marked as continuum are centered on the CMS.

check()

procedure basis_data_generic_gbl::orbital_data_obj::check

(

class(orbital_data_obj)

this

)

eval()

procedure basis_data_generic_gbl::orbital_data_obj::eval	(	class(orbital_data_obj)	this,
		real(kind=cfp), dimension(1:3,n_points), intent(in)	r,
		integer	n_points )

keep_first_n_orbitals()

procedure basis_data_generic_gbl::orbital_data_obj::keep_first_n_orbitals	(	class(orbital_data_obj)	this,
		integer, intent(in)	nob,
		integer, intent(in)	select_orbitals_by )

name()

procedure basis_data_generic_gbl::orbital_data_obj::name

(

class(orbital_data_obj)

this

)

normalize()

procedure basis_data_generic_gbl::orbital_data_obj::normalize

(

class(orbital_data_obj)

this

)

print()

procedure basis_data_generic_gbl::orbital_data_obj::print

(

class(orbital_data_obj)

this

)

read()

procedure basis_data_generic_gbl::orbital_data_obj::read	(	class(orbital_data_obj)	this,
		integer, intent(in)	lunit,
		integer, intent(in)	posit,
		integer, intent(out)	pos_after_rw,
		character(len=line_len), intent(in)	version )

write()

procedure basis_data_generic_gbl::orbital_data_obj::write	(	class(orbital_data_obj)	this,
		integer, intent(in)	lunit,
		integer, intent(in)	posit,
		integer, intent(out)	pos_after_rw )

Member Data Documentation

coefficients

real(kind=cfp), dimension(:,:), allocatable basis_data_generic_gbl::orbital_data_obj::coefficients

Orbital coefficients (in columns). The first dimension must have size number_of_coefficients. The second dimension must have size number_of_functions.

energy

real(kind=cfp), dimension(:), allocatable basis_data_generic_gbl::orbital_data_obj::energy

Energy of each orbital in a.u. (if available then it is set to a non-zero value). This array must be always allocated to size number_of_functions.

irr

integer basis_data_generic_gbl::orbital_data_obj::irr = 0

Ireducible representation of the orbitals in this set.

number_of_coefficients

integer basis_data_generic_gbl::orbital_data_obj::number_of_coefficients = 0

How many coefficients does each orbital have (this number is always the same for all orbitals of the same symmetry).

occup

real(kind=cfp), dimension(:), allocatable basis_data_generic_gbl::orbital_data_obj::occup

Occupation number in each orbital (if available then it is set to a non-negative value).

point_group

integer basis_data_generic_gbl::orbital_data_obj::point_group = 0

Point group symmetry of the orbitals in this set.

spin

integer, dimension(:), allocatable basis_data_generic_gbl::orbital_data_obj::spin

Electron spin in each orbital (if available then spin alpha is indicated by spin=1. Spin beta is indicated by spin=2).

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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