Operator Details
Basic Description
The purpose of the GENOPER modules are to generate the Hamiltonian operator in a form to be used by the MCTDH programs. The file operator.op (where operator stands for the name of the desired operator), specifies the Hamiltonian. This ASCII file defines the operator using basic mathematical expressions. The GENOPER routines in principle then translate this file, and generates the operator for the system, using the pre-defined primitive basis set.
For a full description of the operator file see Hamiltonian Documentation. In general, the operator is built from built-in symbols.
The operator file is read in heingabe, which is
called directly after einoper in the
eingabe routine. The main routine
runoper.F is called from the mctdh main
program, after zeigoper.F and memoper.F
have calculated the pointers and memory structure,
respectively.
The aim is to generate a digital representation of the operator which can be efficiently used in the programs. The problem is that the system itself may contain combined modes, or only a single mode, or many 1-dimensional modes, which need to be treated differently. Various operator types also need to be taken into account. Manipulations must also be performed to gain the greatest efficiency (e.g. by summing operator terms together, or multiplying out operators in a combined mode etc.)
The basic operator representation is contained in the integer
array hamilton(f,k). The index
k runs over the terms in the operator, and
f over the degrees of freedom. Thus the basic form is
the MCTDH product form. Each integer points to a further integer
array which represents the operators, hterm(n,h), referred to as compound
operators. These operators are in turn made up of simple operators,
and the integer in hterm(n,h) points to the simple
operators, which are represented by character strings in the array
hoplab(hl) The index thus
n runs over the components of the compound
operator.
The arrays hterm(n,h) and hoplab(hl)
have a number of associated arrays which store the information
required to define and evaluate the operators. After describing
these arrays, a simple example
may help to illustrate the basic concept.
Parameters
Parameters to be used in the program are stored using the following arrays:
| Name | Description |
|---|---|
apar(n) |
Character array with name of n th parameter |
rpar(n) |
Real array with value of n th parameter |
npar |
Number of parameters |
maxpar |
Maximum possible nunmber of parameters |
Hamiltonian
The Hamiltonian is specified using three levels of descriptors.
The lowest level is a list of simple operators, the hoplab(hl) and associated arrays. These
are then combined together to form the various combinations
required, using sets of hl integers stored in the
hterm(n,h) and associated arrays.
Finally, the hamilton(f,k)
array specifies how the combined operators are multiplied together
to form the Hamiltonian.
HOPLAB and associated arrays
| Name | Description |
|---|---|
hoplab(hl) |
Character array with labels for the simple operators needed. |
hopilab(hl) |
Integer array with number relating hoplab(hl) to the relevant function. |
hopfile(hl) |
Integer array with a number defining the "file" containing hopilab(hl). See OPFUNCS Library below. |
hopipar(nhl,hl) |
Integer parameters needed to define the operator. |
hoprpar(nhl,hl). |
Real parameters needed to define the operator. |
maxhop. |
Maximum possible number of labels, i.e. 1 < hl < maxhlab. |
HTERM and associated arrays
The hterm(n,h) array is a set of n
integers representing the h the operator. The
information required to represent and evaluate each operator is
stored in various arrays, which are listed in the following
table.
The htmdof(h), htmmode(h), and
htmmuld(h) arrays are used to distinguish between the
three basic types of operators: 1-D operators
which operate only on a single degree of freedom; particle
operators which operate on a single particle;
multi-D operators which operate on a number of
particles. If no combined modes are used, then 1-D and particle
operators are synonymous.
| Name | Description |
|---|---|
hterm(nh,h) |
Integer array in which operators are specified by a set of indices relating to hoplab(hl) array. |
htmfac(h) |
Number of factors in hterm(nh,h), i.e. 1 < nh < htmfac(h). |
htmdim |
Number of operators in hterm array, i.e. 1 < h < htmdim. |
htmdof(h) |
Degree of freedom associated with hterm(nh,h). If the operator is a particle, or multi-dimensional operator, htmdof(h)=0. |
htmmode(h) |
Particle associated with hterm(nh,h). If operator is not a a particle operator (i.e. it is a 1D or multi-D operator) htmmode(h)=0. |
htmmuld(h) |
Multi-dimensional grid associated with hterm(nh,h). If operator is not a a multi-D operator (i.e. it is a 1D or particle operator) htmgrd(h)=0. |
htmtype(h) |
Type of operator (see below). |
htmsym(h) |
1=hermitian; -1=anti-hermitian; 0=no symmetry |
minfac |
Maximum value of hterm factors, i.e. minfac = max(htmfac(h)). |
maxfac |
Maximum possible number of hterm factors, i.e. minfac < maxfac. |
maxhtm |
Maximum possible number of hterm opertors, i.e. htmdim < maxhtm. |
HTMTYPE: types of operators
These are the types of the operators. potential
| Nos. | Description |
|---|---|
| 0 | zero |
| 1 | unit |
| 2 | real vector (diagonal matrix) |
| 3 | imaginary vector (imaginary part stored as real) |
| 4 | complex vector |
| 5 | FFT, real vector |
| 6 | FFT, imaginary vector |
| 7 | FFT, complex vector |
| 8 | real matrix |
| 9 | imaginary matrix |
| 10 | complex matrix |
| 11 | npotk term, natpot fourier transformed |
| 101 | multi-dimensional diagonal analytic potential |
| 2D combined-mode types | |
| 15 | real 3D tensor (for dth1,dth2) |
| 16 | real 3D tensor (for jpm) |
| 17 | real 3D tensor (for jm^2) |
| 18 | real 3d tensor (for j_p) |
| 19 | real 3D tensor (for j_m) |
| 20 | real 3D tensor (for jp^2) |
| 21 | real 3D tensor (for jm^2) |
| coefficients | |
| 1 | unit |
| 2 | real number |
| 3 | imaginary number |
| 101 | time-dependent |
Initialisation
Initially the hterm array has the following values:
htmfac(h) = 1 htmdof(h) = h hterm(1,h) = 1 1 < h <ndof+1
i.e. hterm(1,f) is the unit operator for degree of freedom f.
HAMILTON and associated arrays
| Name | Description |
|---|---|
hamilton(f,k) |
Integer array specifying operators for degree of freedom f, for Hamiltonian term number k. NB the coefficients are stored in f=ndof+1. |
maxkoe |
Maximum possible number of Hamiltonian terms. |
Simple example
For example, the operator term
A | q | q*cos
results in
hoplab(1) = 1 hoplab(2) = A hoplab(3) = q hoplab(4) = cos htmfac(1) = 1 htmdof(1) = 1 hterm(1,1) = 1 htmfac(2) = 1 htmdof(2) = 2 hterm(1,2) = 1 htmfac(3) = 1 htmdof(3) = 3 hterm(1,3) = 1 htmfac(4) = 1 htmdof(4) = 1 hterm(1,4) = 3 htmfac(5) = 2 htmdof(5) = 2 hterm(1,5) = 3 hterm(2,5) = 4 htmfac(6) = 1 htmdof(6) = 3 hterm(1,6) = 2 hamilton(1,1) = 4 hamilton(2,1) = 5 hamilton(3,1) = 6
The OPFUNCS Library
The OPFUNCS library is a set of functions that define the
various possible operators. These are contained in a set of
"files", that are categorized according to type. Each file has an
associated number, which as the hopfile variable is
used to find the operator defined by a label in the Hamiltonian.
Each file has two sections (subroutines). In the first, the
definition section, a label is connected to a number
(hopilab). In the second, the function section, the
functions (or subroutines) are set up.
There are four categories of operators, each of which are controlled by a callX.f file which enables the searching and use of operators of a particular category. The following table lists the four categories, with the file numbers reserved for each:
| Nos. | Controlling subroutine | Description |
|---|---|---|
| 1-100 | callgrd | Operators defined only on a grid (non-local operators, natural potentials etc.). |
| 101-200 | callanlz | Complex analytic functions. |
| 201-300 | callsrf | Multi-dimensional potential energy surfaces. |
| 301-400 | callanld | Real analytic functions. |
The following table lists the files presently in the library:
| hopfile(hl) | File name | Description |
|---|---|---|
| 1 | diagonal grid potentials read from a file (see Files Containing Operators below) | |
| 2 | non-diagonal grid potentials read from a file. (see Files Containing Operators below) | |
| 3 | funcgrd | 1D non-local operators |
| 4 | ch3igrd | 1D non-local operators specific to the CH3I Hamiltonian |
| 5 | funckleg | 2D non-local operators (j^2, j_p, j_m) specific to KLeg and PLeg primitive representations. |
| 6 | combined natural potentials. | |
| 101 | funcanlz | 1D complex analytic functions |
| 201 | funcsrf | multi-dimensional potential energy surfaces |
| 202 | functhph | 2D trigonometric potential functions used in surfacs scattering |
| 203 | usersrf | user defined multi-dimensional potential energy surfaces |
| 301 | real number | |
| 302 | funcanld | 1D real analytic functions |
| 303 | func1d | 1D potential energy curves |
| 304 | user1d | user defined 1D energy curves |
| 305 | ch3i | 1D operators specific to the CH3I Hamiltonian |
New functions can be included by editing one of the existing files. Each operator name must be unique. If a new file is to be created, the next file number in the appropriate category should be selected. The appropriate callX.f file also must be edited.
Files Containing Operators
Certain operators, e.g. natural potentials, are stored on disc in a physical file. The following arrays store information on these files:
| Name | Description |
|---|---|
| nrdf | Total number of files to be read. |
| rdfiles(nr) | Character array with full names of files. |
A label name,n,nr indicates that the operator name is the n th operator on the nr th file.
For these operators to be used in an equivalent manner to the
operators in the library, these are read into the array
rdops, which has the following associated
information:
| Name | Description |
|---|---|
| zrdop(n) | Pointer to n th operator. |
| rdopdim | Dimension of rdops array. |
| rdtype(n) | Type of n th operator. If rdtype(n) = 2, operator is real diagonal, stored as a vector. Otherwise it is stored as a matrix. |