symmetry_gbl::geometry_obj Module Reference

Input data for the symmetry_objinit routine. More...

Collaboration diagram for symmetry_gbl::geometry_obj:

Public Member Functions
procedure	check (this)
	Checks that the symmetry operations are consistent with the given list of nuclei.
procedure	read (this, lunit, posit, pos_after_read, version)
	Reads-in the symmetry input data from the file and position given.
procedure	write (this, lunit, posit, pos_after_write)
	Writes the symmetry input data into the file and position given.
procedure	add_scattering_centre (this)
	This routine includes in the geometry data the continuum scattering centre.

Public Attributes
integer	no_sym_op = 0
	Number of symmetry operations. The maximum number of symmetry operations is 3.
character(len=sym_op_nam_len), dimension(1:3)	sym_op = (/' ',' ',' '/)
	Symmetry operations. These can be one of: X, Y, Z, XY, YZ, XZ, XYZ and determine which axes change sign under the symmetry operation.
integer	no_nuc = 0
	Total number of nuclei.
type(nucleus_type), dimension(:), allocatable	nucleus
	List of all nuclei. This array must be of size no_nuc.
logical	use_symmetry = .true.
	If set to true (default) then the nuclear symmetry information will be used to construct the list of symmetrically equivalent nuclei, etc. If set to false the molecular symmetry is still going to be determined and used, but the list of symmetrically equivalent nuclei, etc. will be constructed as if the molecule had no symmetry.

Detailed Description

Input data for the symmetry_objinit routine.

Member Function/Subroutine Documentation

add_scattering_centre()

procedure symmetry_gbl::geometry_obj::add_scattering_centre

(

class(geometry_obj)

this

)

This routine includes in the geometry data the continuum scattering centre.

Todo

Test that the molecular symmetry data is preserved correctly.

check()

procedure symmetry_gbl::geometry_obj::check

(

class(geometry_obj)

this

)

Checks that the symmetry operations are consistent with the given list of nuclei.

read()

procedure symmetry_gbl::geometry_obj::read	(	class(geometry_obj)	this,
		integer, intent(in)	lunit,
		integer, intent(in)	posit,
		integer, intent(out)	pos_after_read,
		character(len=line_len), intent(in)	version )

Reads-in the symmetry input data from the file and position given.

write()

procedure symmetry_gbl::geometry_obj::write	(	class(geometry_obj)	this,
		integer, intent(in)	lunit,
		integer, intent(in)	posit,
		integer, intent(out)	pos_after_write )

Writes the symmetry input data into the file and position given.

Member Data Documentation

no_nuc

integer symmetry_gbl::geometry_obj::no_nuc = 0

Total number of nuclei.

no_sym_op

integer symmetry_gbl::geometry_obj::no_sym_op = 0

Number of symmetry operations. The maximum number of symmetry operations is 3.

nucleus

type(nucleus_type), dimension(:), allocatable symmetry_gbl::geometry_obj::nucleus

List of all nuclei. This array must be of size no_nuc.

sym_op

character(len=sym_op_nam_len), dimension(1:3) symmetry_gbl::geometry_obj::sym_op = (/' ',' ',' '/)

Symmetry operations. These can be one of: X, Y, Z, XY, YZ, XZ, XYZ and determine which axes change sign under the symmetry operation.

use_symmetry

logical symmetry_gbl::geometry_obj::use_symmetry = .true.

If set to true (default) then the nuclear symmetry information will be used to construct the list of symmetrically equivalent nuclei, etc. If set to false the molecular symmetry is still going to be determined and used, but the list of symmetrically equivalent nuclei, etc. will be constructed as if the molecule had no symmetry.

Todo

This switch will become obsolete once the list of symmetrically equivalent nuclei is always constructed (even if no_sym_op == 0).

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

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