CCL Home Page
Up Directory CCL ciden.doc
                    Documentation for Program "UCIDEN"                          
                         Written by P.G. Szalay                                 
                         Revision date: 01-FEB-89                               
                         Revised by T. Kovar                                    
                         Revision date: 14-MAY-90                               
                                                                                
                                                                                
Program "UCIDEN" calculates one- and two-particle density matrices and          
performs the transformation of the one-particel density matrix from             
MO to AO basis. The following is the list of fortran unit numbers and           
filenames used by the program.                                                  
                                                                                
Number Unit      File Name   Description                                        
------ ----      ---------   -----------------                                  
    1: ( 6)      'UCIDLIS'   Listing file.                                      
    2: ( 5)      'UCIDINP'   User input file.                                   
    3: ( 7)      'UCIDSUM'   Short output file.                                 
   10: (17)      'CIDRTFL'   DRT file from CIDRT program.                       
   11: (20)      'CIFTDFL'   Diagonal formula file from CIFT program.           
   12: (21)      'CIFTOFL'   Off-diagonal formula file from CIFT program        
   13: (24)      'CIFTIFL'   Formula index file from CIFT program.              
   14: ( 8)      'FLINDX'    Index file (scratch).                              
   17: (50)      'MOCOEF'    Pitzer's MO coefficient file (input).              
   19: (52)      'AOD1FL'    1-particele dens. matrix on AO basis(output        
   20: (53)      'PRTAP'     Nat. orb. for property calculation (output).       
   21: (25)      'FILSC4'    CI vector file (direct access, scratch).           
   22: (41)      'ciftotd'   Scratch file for total ACPF density                
   23: (42)      'flacpfd'   Scratch file for ACPF reference density            
   27: (47)      'RESTART'   MCSCF restart file.                                
   29: (49)      'FLPROP'    CI vector and other inform.from UCI program        
   30: (54)      'FILD2'     Two-particle density matrix.                       
   31: (31)      'FLRD4'     Scratch file.                                      
   32: (32)      'FLWD4'     Scratch file.                                      
   33: (33)      'FLRD3'     Scratch file.                                      
   34: (34)      'FLWD3'     Scratch file.                                      
   35: (35)      'FLRD2'     Scratch file.                                      
   36: (36)      'FLWD2'     Scratch file.                                      
   37: (37)      'FLRD1'     Scratch file.                                      
   38: (38)      'FLWD1'     Scratch file.                                      
   39: (39)      'FLRD0'     Scratch file.                                      
   40: (40)      'FLWD0'     Scratch file.                                      
                                                                                
                             **************                                     
                             * User Input *                                     
                             **************                                     
                                                                                
The user input is read from the UCIDINP file.  This is in the form of           
namelist input ($INPUT) and consists of an option vector UCIOPT(*).             
The individual elements of UCIOPT(*) are equivalenced to scalar                 
variables which may alternately be specified in the input.  The                 
following is the list of option values and their meaning.  The defaults         
for all the options are zero.                                                   
                                                                                
C  LVLPRT                                                                       
C  UCIOPT(1) = 0 : MINIMUM PRINT.                                               
C            > 1 : NO'S ON THE MO BASIS.                                        
C            > 2 : ONE-PARTICLE DENSITY MATRIX AND NO'S ON THE AO BASIS.        
C                                                                               
C  IDEN2                                                                        
C  UCIOPT(2) = 0 : CALCULATE ONLY ONE-PARTICLE DENSITY MATRIX.                  
C            > 0 : CALCULATE ALSO THE TWO-PARTICLE DENSITY MATRIX.              
C                                                                               
C  IWRINO                                                                       
C  UCIOPT(3) > 0 : PERFORMS TRANSFORMATION OF NO'S FROM MO TO AO BASIS.         
C                                                                               
C  ITRAN                                                                        
C  UCIOPT(4) = 0 : Orbitals read from Pitzer SCF Programm                       
C            = 1 : Orbitals read from MCSCF restart tape.                       
C                                                                               
C  XSYMNO    = .FALSE. : No averaging will be done.                             
C            = .TRUE.  : AVERAGING WILL BE PERFORMED.                           
C                                                                               
C  IREP(*)       : Irreducible  representation for all orbitals,                
C                  eg. 1 for s, 2 for p, 3 for d etc.                           
C                                                                               
C  IEXSYM(*)     : Component of the irrep specifed in IREP(*) for all           
C                  orbitals, eq. 1 for s, 1 or 2 or 3 for p etc.                
C                                                                               
C  IORD(*)       : Sequence number of all orbitals in the componet of           
C                  the irrep specified in IEXSYM(*) and IREP(*).                
C                                                                               
Immediately after the namelist or list directed input is read,                  
program CIDEN reads a list of file numbers and filenames.  Any                  
filename except the input and listing files may be redefined in                 
this manner.  For example, the pair:                                            
                                                                                
7 'different_v_file'                                                            
                                                                                
would cause the vector file to be renamed as indicated.  Note that the          
file number, 7 in this case, is used instead of the fortran unit number.        
The character file names are intended to be used to allow reassignment          
of files to nondefault directories and/or devices such as scratch disks,        
solid-state disks, etc.  The actual form of the filenames is machine            
dependent.                                                                      
                                                                                
On IBMCMS the fortran file name includes the CMS filetype+filemode              
for the direct access files (numbers 6,7,8,9,11,12,14 and 21).                  
You can choose for these files a filmode different from 'G'.                    
                                                                                
                                                                                
                         ********************                                   
                         * General Comments *                                   
                         ********************                                   
                                                                                
                                                                                
                            ****************                                    
                            * Sample Input *                                    
                            ****************                                    
                                                                                
All of the default values could be specified with the input:                    
                                                                                
 $INPUT                                                                         
 $END                                                                           
                                                                                
If the two-particle density matrix is also to be calculated, then:              
                                                                                
 $INPUT                                                                         
 IDEN2=1                                                                        
 $END                                                                           
                                                                                
This could also be specified with:                                              
                                                                                
 $INPUT                                                                         
 UCIOPT(2)=1                                                                    
 $END                                                                           
                                                                                
Or with:                                                                        
                                                                                
 $INPUT                                                                         
 UCIOPT=0,0,1,0,                                                                
 $END                                                                           
                                                                                
                                                                                
Modified: Thu Mar 23 17:00:00 1995 GMT
Page accessed 4357 times since Sat Apr 17 21:33:53 1999 GMT