In order to ease the development of an ANALYSE program there
is a template file, template.F . This is a bare-bones
program, which should help to set up the automatic memory
allocation and use the interface modules. Various choices that
need to be made are noted by a comment line:
In the following, this program is described to highlight what is available in the package, and to illustrate the standard structure. The basic idea is that one (or more) MCTDH output file(s) are read, analysed, and output to a file, or to screen.
The variable ncomp is the number of comparison data sets that are required. If only one set (e.g. a single wavefunction) is used, ncomp=0. If two or more sets are to be compared, this variable must be set to the appropriate value. See Comparison data sets below.
Next the system information from the DVR and OPER files are read, if requested. A check that these files match the system in the input file is then made in subroutine chksyserr. This checking procedure is governed by the flags chkdvr etc.
Standard arrays requested by setting the appropriate logicals are allocated in zeigausw and memausw. For example, if the wavefunction will be read then lpsi=.true.. Information about the wavefunction (number of single-particle functions, primitive bases, pointers for where the single-particle functions are in the wavefunction array, etc.) has been read from the appropriate psi file. In zeigausw, depending on how the wavefunction has been saved, additional arrays may be required (e.g. a single precision complex array). In memausw, space for the wavefunction is then set up in mc, starting at mcpsi, and space for the complex*8 array spsi is set up im ms, starting at mspsi.
After these standard arrays have been allocated, any program specific arrays can be allocated, e.g. further workspace. If the operator is to be read from the OPER file and used, the subroutine memhpsi must be called after this. NB This routine expects that the work arrays are the last entities in the memory blocks. If this is not the case allocated memory will be overwritten. This might seem unneccesarily complex, but is a result of the MCTDH program structure.
call subanalyse(mc(mcpsi)) subroutine subanalyse(psi) complex*16 psi(dgldim)Again, the name of the subroutine should be changed from subanalyse to something appropriate.
call rddvr(ort,rdum,rdum,rdum,zdum, + zdum,idum,idum,idum,rdum,chkdvr)will return the coordinates in the ort array. The pointer zort(f) points the first element of the grid for the degree of freedom f.
If the operator is required, this can be obtained from the subroutine rdoper, replacing rdum by the real*8 array hops(hopsdim), which has been previously allocated.
The information in the common blocks is referred to as the "standard information", e.g. wavefunction array length dgldim, pointers to single-particle functions zetf etc. If more than one wavefunction is to be read the various data sets can be stored in the comparison data sets, and copied to the standard data before use.
To use two data sets, for example, the variable ncomp must be set to 2. After reading the relevant system information this can be stored in a comparison set using the savecX routines. For example
read(ipsi1) filever(ipsi1) chkdvr=1 chkgrd=1 chkpsi=1 chkdat=1 call rdpsiinfo(ipsi1,chkdvr,chkgrd,chkpsi,chkdat) call chksyserr(filename,lerr) if (lerr) go to 999 C----------------------------------------------------------------------- C save comparison set data as set 2 C----------------------------------------------------------------------- call savecsys(2) call savecpsi(2)reads the information from the psi file allocated to channel ipsi1, and stroes it as the second data set. A further wavefunction can then be read into set 1. Before reading a wavefunction, this data must be copied to the standard information, e.g.
call getcpsi(2) call rdpsi(ipsi1,psi1,spsi,jindx1)
This comparison data sets have the same names as the standard information, with a c put at the beginning of the array name, and a final index denoting the data set. Thus ctinit(2) is the initial time in the second data set. These comparison sets can thus be directly addressed in a program.
ADEFAULTmust be called before any modules are used. It may also be neccesary to allocate memory using
MEMAUSWbefore calling a module. Other useful modules are in the MCTDH program, e.g. keyunits, iofile
Default values are set for the variables used by the modules.
Contains a number of useful routines. In particular, the routines to copy information between the standard and comparison data sets are here.
Allocates memory for arrays often needed in analyse programs.
ZEIGAUSW must be called beforehand. If the logicals
listed in the following table are set to true, the memory
described is allocated.
|lpsi1||second wavefunction array|
|lpsigrd||wavefunction arrays in grid representation|
|ldmat1||second set of density matrices|
|lort||array for grid points|
|lgpop||arrays for grid populations|
|ltrafo||arrays to transform DVR/FBR.|
This module contains the routines to read the MCTDH output files.
RDPSI returns the wavefunction in MCTDH form.
RDPSIGRID returns the wavefunction in its grid
RDGRIDPOP reads the gridpop file.
Sets up pointers and array dimensions needed to use standard arrays.