

	ADFrom  -  Interface program from ADF to MOLDEN -  V1.2

	This interface program is still in development and a lot
        of changes are needed.
	
	Before compile this program change the Makefile as needed.
        Compilation problems are possible due to the choise of libraries!

	Type just ADFrom on command line to get some help lines.

	This new version have dinamically allocated matrix to avoid
	memory problems.
	This feature is not F77 standard. To disable this feature
	run a C preprocessor on rwbasis.f rwfreq.f with -DFX_DEF option.
	SGI makefile default is to not use this feature.

	The machine on which I had tested the program are:

	Jensen      - DEC Alpha with OSF/1 and DEC Fortran

	PentiumII   - Linux RedHat 5.0, gcc 2.7.2.3.f.1, gnu Fortran 0.5.21

	PC486       - Linux slackware only for debug and development porpores

	SGI INDIGO  - IRIX, MIPS FORTRAN 77

	PentiumIIx2 - SMP, Linux RedHat 5.0, GNU Fortran 0.5.24-19980804


	ADFrom produce an ascii output file readable by MOLDEN 3.4.

	Output file can contains:

	[Title]		Title String

	[Cell]		These data are printed only for
			future porposes.

	[Atoms]		Atoms datas (Names and Coordinates). Atoms
			labels cames from ADF atoms labels (i.e.
			user defined).
			Ex:
			C         1   6    0.0000    0.0000    0.0000

	[STO]		STO description:
			#  atom kx   ky   kz   kr     alpha     bnorm
			    1    0    0    0    0    5.4000    7.0797

			p = bnorm * x^kx * y^ky * z^kz * r^kr * e^(-alpha*r)

	[MO]		MO datas:
			 Sym=   1A                 # Symmetry label
			 Ene=    -0.6113	   # Energy
			 Spin= Alpha		   # Spin coordinate
			 Occup=       2.00	   # Occupation
			   1   0.233241		   # Linear Combination.
				....                 # First number choose
			   9  -0.170596              # the n-th STO
				....

	[FREQ]		Sorted list of all frequencies (cm-1)

	[FR-COORD]	Equilibrium coordinates. Here atoms label
			are printed from an internal corrispondence
			between Atomic Numbers and Atoms Label:
 			 C     0.000000    0.000000    0.000000

	[FR-NORM-COORD]	List of displacement with symmetry labels
			 vibration      1 T2:1      
			    0.115225     0.000000     0.000000
			   -0.342992     0.213183    -0.213183
				...	     ...	  ...
			   -0.342992    -0.213183    -0.213183
				...	     ...	  ...
			 vibration      2 T2:2      
			    0.000000     0.115225     0.000000
				...	     ...	  ...


	All coordinates are printed in Angstrom.



	

	I'll give info about this program through ADF Mailing List.


	NOTES

	ADFrom do not print CORE information.

	HISTORY

	* 27 01 1999	fixed bug on atoms type.
			Included manual page from Joern Amundsen.
			Changed makefile for cray_T3E (from Joern Amundsen).
			Added pxf.f files for MIPS F90 (from Joern Amundsen).
			Changed makefile for SGI.

	* 01 01 1999	Changed rwbasis.f and rwfreq.f to work on SGI.

	* somewhere in the time:
			First Version of ADFrom1.0

	* CIFADF		The fist code by A.Bencini




	INFO

	ADFrom

	  Fabio Mariotti
	  E-Mail: mariotti@chim1.unifi.it

	  c/o Universita' degli studi di Firenze
              Dipartimento di Chimica
              Proff. Alessandro Bencini
              sandro@chim1.unifi.it


	MOLDEN

    	   MOLDEN www page
               URL: http://www.caos.kun.nl/~schaft/molden/molden.html

	   Author
	    +----------------------------+-----------------------------------+
	      Gijs Schaftenaar, Drs.     | CAOS/CAMM Center
	      Email: schaft@caos.kun.nl  | University of Nijmegen
	      URL  : http://www.caos.kun.nl/staff/schaft.html
	    +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+

	ADF

	  ADF SCM www pages
	     URL: http://iodine.chem.vu.nl/SCM/

	  see www pages for more info about ADF

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