Container for information about molecular symmetry. More...

Data Fields
character(len=4)	point_group_symbol = ""

integer	point_group_order = -1

integer	ncn = -1

integer	ndod = -1

integer	ngroup = -1

integer	nico = -1

integer	nlin = -1

integer	nsig = -1

integer	nsn = -1

integer	ntet = -1

logical	cubic = .FALSE.

logical	dgroup = .FALSE.

logical	igroup = .FALSE.

logical	invers = .FALSE.

logical	linear = .FALSE.

logical	maxis = .FALSE.

logical	ogroup = .FALSE.

logical	sgroup = .FALSE.

logical	sigmad = .FALSE.

logical	sigmah = .FALSE.

logical	sigmav = .FALSE.

logical	tgroup = .FALSE.

real(kind=dp)	eps_geo = 0.0_dp

real(kind=dp), dimension(3)	center_of_mass = 0.0_dp

real(kind=dp), dimension(3)	tenval = 0.0_dp

real(kind=dp), dimension(3)	x_axis = 0.0_dp

real(kind=dp), dimension(3)	y_axis = 0.0_dp

real(kind=dp), dimension(3)	z_axis = 0.0_dp

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

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

real(kind=dp), dimension(3, 3)	inptostd = 0.0_dp

real(kind=dp), dimension(3, 3)	rotmat = 0.0_dp

real(kind=dp), dimension(3, 3)	tenmat = 0.0_dp

real(kind=dp), dimension(3, 3)	tenvec = 0.0_dp

real(kind=dp), dimension(3, maxsig)	sig = 0.0_dp

real(kind=dp), dimension(3, maxsec, 2:maxcn)	sec = 0.0_dp

real(kind=dp), dimension(3, maxses, 2:maxsn)	ses = 0.0_dp

integer, dimension(maxcn)	nsec = -1

integer, dimension(maxsn)	nses = -1

integer, dimension(:), pointer	group_of => NULL()

integer, dimension(:), pointer	llequatom => NULL()

integer, dimension(:), pointer	nequatom => NULL()

integer, dimension(:), pointer	symequ_list => NULL()

integer, dimension(:), pointer	ulequatom => NULL()

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 = -1

Definition at line 96 of file molsym.F.

◆ ncn

integer molsym::molsym_type::ncn = -1

Definition at line 97 of file molsym.F.

◆ ndod

integer molsym::molsym_type::ndod = -1

Definition at line 97 of file molsym.F.

◆ ngroup

integer molsym::molsym_type::ngroup = -1

Definition at line 97 of file molsym.F.

◆ nico

integer molsym::molsym_type::nico = -1

Definition at line 97 of file molsym.F.

◆ nlin

integer molsym::molsym_type::nlin = -1

Definition at line 97 of file molsym.F.

◆ nsig

integer molsym::molsym_type::nsig = -1

Definition at line 97 of file molsym.F.

◆ nsn

integer molsym::molsym_type::nsn = -1

Definition at line 97 of file molsym.F.

◆ ntet

integer molsym::molsym_type::ntet = -1

Definition at line 97 of file molsym.F.