Container for information about molecular symmetry. More...

Data Fields
character(len=4)	point_group_symbol

integer	point_group_order

integer	ncn

integer	ndod

integer	ngroup

integer	nico

integer	nlin

integer	nsig

integer	nsn

integer	ntet

logical	cubic

logical	dgroup

logical	igroup

logical	invers

logical	linear

logical	maxis

logical	ogroup

logical	sgroup

logical	sigmad

logical	sigmah

logical	sigmav

logical	tgroup

real(kind=dp)	eps_geo

real(kind=dp), dimension(3)	center_of_mass

real(kind=dp), dimension(3)	tenval

real(kind=dp), dimension(3)	x_axis

real(kind=dp), dimension(3)	y_axis

real(kind=dp), dimension(3)	z_axis

real(kind=dp), dimension(:), pointer	ain

real(kind=dp), dimension(:), pointer	aw

real(kind=dp), dimension(3, 3)	inptostd

real(kind=dp), dimension(3, 3)	rotmat

real(kind=dp), dimension(3, 3)	tenmat

real(kind=dp), dimension(3, 3)	tenvec

real(kind=dp), dimension(3, maxsig)	sig

real(kind=dp), dimension(3, maxsec, 2:maxcn)	sec

real(kind=dp), dimension(3, maxses, 2:maxsn)	ses

integer, dimension(maxcn)	nsec

integer, dimension(maxsn)	nses

integer, dimension(:), pointer	group_of

integer, dimension(:), pointer	llequatom

integer, dimension(:), pointer	nequatom

integer, dimension(:), pointer	symequ_list

integer, dimension(:), pointer	ulequatom

Detailed Description

Container for information about molecular symmetry.

Parameters

ain	: Atomic identification numbers (symmetry code).
aw	: Atomic weights for the symmetry analysis.
eps_geo	: Accuracy requested for analysis
inptostd	: Transformation matrix for input to standard orientation.
point_group_symbol	Point group symbol.
rotmat	: Rotation matrix.
sec	: List of C axes (sec(:,i,j) => x,y,z of the ith j-fold C axis).
ses	: List of S axes (ses(:,i,j) => x,y,z of the ith j-fold S axis).
sig	: List of mirror planes (sig(:,i) => x,y,z of the ith mirror plane).
center_of_mass	: Shift vector for the center of mass.
tenmat	: Molecular tensor of inertia.
tenval	: Eigenvalues of the molecular tensor of inertia.
tenvec	: Eigenvectors of the molecular tensor of inertia.
group_of	: Group of equivalent atom.
llequatom	: Lower limit of a group in symequ_list.
ncn	: Degree of the C axis with highest degree.
ndod	: Number of substituted dodecahedral angles.
nequatom	: Number of equivalent atoms.
ngroup	: Number of groups of equivalent atoms.
nico	: Number of substituted icosahedral angles.
nlin	: Number of substituted angles of 180 degrees.
nsec	: Number of C axes.
nses	: Number of S axes.
nsig	: Number of mirror planes.
nsn	: Degree of the S axis with highest degree.
ntet	: Number of substituted tetrahedral angles.
point_group_order	: Group order.
symequ_list	: List of all atoms ordered in groups of equivalent atoms.
ulequatom	: Upper limit of a group in symequ_list.
cubic	: .TRUE., if a cubic point group was found (T,Th,Td,O,Oh,I,Ih).
dgroup	.TRUE., if a point group of D symmetry was found (Dn,Dnh,Dnd)
igroup	.TRUE., if a point group of icosahedral symmetry was found (I,Ih).
invers	.TRUE., if the molecule has a center of inversion.
linear	.TRUE., if the molecule is linear.
maxis	: .TRUE., if the molecule has a main axis.
ogroup	.TRUE., if a point group of octahedral symmetry was found (O,Oh)
sgroup	.TRUE., if a point group of S symmetry was found.
sigmad	.TRUE., if there is a sigma_d mirror plane.
sigmah	.TRUE., if there is a sigma_h mirror plane.
sigmav	.TRUE., if there is a sigma_v mirror plane.
tgroup	.TRUE., if a point group of tetrahedral symmetry was found (T,Th,Td).

History: 05.2008 created

Author: jgh

Definition at line 94 of file molsym.F.

Field Documentation

◆ point_group_symbol

character(len=4) molsym::molsym_type::point_group_symbol

Definition at line 95 of file molsym.F.

◆ point_group_order

integer molsym::molsym_type::point_group_order

Definition at line 96 of file molsym.F.

◆ ncn

integer molsym::molsym_type::ncn

Definition at line 97 of file molsym.F.

◆ ndod

integer molsym::molsym_type::ndod

Definition at line 97 of file molsym.F.

◆ ngroup

integer molsym::molsym_type::ngroup

Definition at line 97 of file molsym.F.

◆ nico

integer molsym::molsym_type::nico

Definition at line 97 of file molsym.F.

◆ nlin

integer molsym::molsym_type::nlin

Definition at line 97 of file molsym.F.

◆ nsig

integer molsym::molsym_type::nsig

Definition at line 97 of file molsym.F.

◆ nsn

integer molsym::molsym_type::nsn

Definition at line 97 of file molsym.F.

◆ ntet

integer molsym::molsym_type::ntet

Definition at line 97 of file molsym.F.