molsym Module Reference

Molecular symmetry routines. More...

Data Types
type	molsym_type
	Container for information about molecular symmetry. More...

Functions/Subroutines
subroutine	create_molsym (sym, natoms)
	Create an object of molsym type.
subroutine, public	release_molsym (sym)
	release an object of molsym type
subroutine, public	molecular_symmetry (sym, eps_geo, coord, atype, weight)
	Main program for symmetry analysis.
subroutine, public	print_symmetry (sym, coord, atype, element, z, weight, iw, plevel)
	Print the output of the symmetry analysis.

Detailed Description

Molecular symmetry routines.

History

2008 adapted from older routines by Matthias Krack

Author

jgh

Function/Subroutine Documentation

create_molsym()

subroutine molsym::create_molsym	(	type(molsym_type), pointer	sym,
		integer, intent(in)	natoms
	)

Create an object of molsym type.

Parameters

sym	...
natoms	...

Author

jgh

Definition at line 127 of file molsym.F.

Here is the call graph for this function:

Here is the caller graph for this function:

release_molsym()

subroutine, public molsym::release_molsym

(

type(molsym_type), pointer

sym

)

release an object of molsym type

Parameters

sym

...

Author

jgh

Definition at line 145 of file molsym.F.

Here is the call graph for this function:

Here is the caller graph for this function:

molecular_symmetry()

subroutine, public molsym::molecular_symmetry	(	type(molsym_type), pointer	sym,
		real(kind=dp), intent(in)	eps_geo,
		real(kind=dp), dimension(:, :), intent(inout)	coord,
		integer, dimension(:), intent(in)	atype,
		real(kind=dp), dimension(:), intent(in)	weight
	)

Main program for symmetry analysis.

Parameters

sym	...
eps_geo	...
coord	...
atype	...
weight	...

History

Creation (14.11.98, Matthias Krack)

Author

jgh

Definition at line 1077 of file molsym.F.

Here is the call graph for this function:

Here is the caller graph for this function:

print_symmetry()

subroutine, public molsym::print_symmetry	(	type(molsym_type), intent(inout)	sym,
		real(kind=dp), dimension(:, :), intent(in)	coord,
		integer, dimension(:), intent(in)	atype,
		character(len=*), dimension(:), intent(in)	element,
		integer, dimension(:), intent(in)	z,
		real(kind=dp), dimension(:), intent(in)	weight,
		integer, intent(in)	iw,
		integer, intent(in)	plevel
	)

Print the output of the symmetry analysis.

Parameters

sym	...
coord	...
atype	...
element	...
z	...
weight	...
iw	...
plevel	...

History

Creation (16.11.98, Matthias Krack)

Author

jgh

Definition at line 1388 of file molsym.F.

Here is the call graph for this function:

Here is the caller graph for this function: