Molecular symmetry routines. More...

Functions/Subroutines
subroutine, public	release_molsym (sym)
	release an object of molsym type More...

subroutine, public	molecular_symmetry (sym, eps_geo, coord, atype, weight)
	Main program for symmetry analysis. More...

subroutine, public	print_symmetry (sym, coord, atype, element, z, weight, iw, plevel)
	Print the output of the symmetry analysis. More...

Detailed Description

Molecular symmetry routines.

Function/Subroutine Documentation

subroutine, public molsym::release_molsym ( type(molsym_type), pointer sym )

release an object of molsym type

Parameters

sym ...

Definition at line 142 of file molsym.F.

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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

Definition at line 1074 of file molsym.F.

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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

Definition at line 1385 of file molsym.F.

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