PREFACE _______ This manual describes the ATMOL Gaussian Library program, as implemented on the Cyber-205 at UMRCC. This document is one in a series of twelve, supporting the ATMOL packages on the Cyber-205. ATMOL MANUALS _____________ 1. Introduction. 2. Allocator. 3. Gaussian Integrals. 4. Gaussian Library. 5. SCF. 6. APSG. 7. Transformation. 8. Direct CI. 9. Mulliken Analysis. 10. Graphical Analysis. 11. Property. 12. Service. TABLE OF CONTENTS _________________ 1. Introduction. 1 2. Purpose of the LIBRARY File. 1 3. Facilities of the LIBRARY Program. 1 4. Program Specification. 1 5. The NULL Directive. 2 6. The APPEND Directive. 2 7. The REMOVE Directive. 3 8. The LIST Directive. 3 9. The PUNCH directive. 3 10. The STOP Directive. 3 11. Error Monitoring. 4 12. Specimen Jobs. 5 13. References. 8
The ATMOL program for the creation and maintenance of a LIBRARY file is described. There are two programs, LIBW and LIBV, serving the integrals programs INTEGW and INTEGV . Associated with these programs are two databases ED0W and ED0V, containing a series of tabulated basis functions available to the user. To invoke the Library programs on the Cyber-205 at UMRCC, use the following JCL: PATTACH,ATMOL. or PATTACH,ATMOL. LIBV. LIBW.
The LIBRARY file is used to store data relating to standard linear combinations of Cartesian Gaussian functions to which the user may wish to make frequent reference in the data input in conjuction with the integrals program . Such stanadard contractions can be referred to by the user defined NAME in the data for the Gaussian integrals program .
The program allows the user to perform the following tasks: (a) To create a null list of library items. The first 6 blocks of the LIBRARY file are rendered in standard library format, but contain no useful information. This step is always performed when the LIBRARY file is created. (b) To append standard contractions to an existing library, the latter possibly being in the null form referred to in (a). (c) To remove standard contractions from a library. (d) To list the contents of the LIBRARY to FORTRAN stream 6. (e) To 'punch' (output to a file) the contents of the LIBRARY to FORTRAN stream 7.
The NULL Directive
Printed output is routed to FORTRAN stream 6. Input data is accepted from FORTRAN stream 5. Punched output, if required, is routed to FORTRAN stream 7. The dataset used for the LIBRARY should be assigned to the ATMOL file ED0, this dataset must be REQUESTed,ATTACHed or MFLINKed in the JCL. The LIBRARY program does not require the allocation of 'large pages', hence the MEMORY and LPAGE pre-directives  are of no significance, also the TIME pre-directive is not valid when using LIBV or LIBW. All other pre-directives  are applicable and should be presented before the program specific directives. Subsequent input is given by a series of directives. The work of a given directive is completed before the program processes subsequent directives. A discription of the directives is given in the following paragraphs.
This directive consists of a single line, containing the text NULL in the first data field. The NULL directive is used to define a file suitable for appending information using the APPEND directive. The message : LIBRARY REVISED is printed out upon successful completion of the NULL directive. NULL should be used when a library is created, but not thereafter. This directive should not be used when revising an existing LIBRARY file, since this will result in the total information content of the file being erased.The APPEND Directive
The purpose of this directive is to add data to an existing LIBRARY file. The first data line consists of the text APPEND in the first data field. Subsequent data lines define the standard contractions to be appended to the LIBRARY file. The contractions are introduced sequentially, if NTERM primitives are required for a given contraction, NTERM+1 data lines are required, the first line being read to variables NAME,TYPE,NTERM,IFNORM using the format (2A,2I). NAME a string of up to 8 characters by which the contraction is to be known. NAME will be used when supplying data to the integrals program . TYPE set to the type of orbital the contraction represnts. For INTEGV characters S, P and D are valid, for INTEGW characters associated up to the 6th principal quantum numbers are valid. NTERM set to an integer number, specifying the number of primitives in the contraction (maximum of 10 allowed). INFORM= 0 means that the contraction is to be normalised (default). = -1 means that the contraction is to be left unormalised. The remaining NTERM cards define the coefficients and exponents of the primitives in the contraction. A primitive is read to variables CTRAN, ZETA using format (2F). A primitive of exponent ZETA will be included with coefficient CTRAN. When all data concerning the contractions has been presented, the APPEND directive is terminated by a data line containing the character string END in the first data field. END should not be used to specify the NAME of a contraction, and should always be presented to terminate the APPEND directive. The message: LIBRARY REVISED is printed on successful completion of the APPEND function.The REMOVE Directive
Execution of this directive causes all references to a nominated contraction being removed from the LIBRARY file. The directive consists of one data line read to variables TEXT,NAME using format (2A). TEXT should be set to the character string REMOVE. NAME should be set to the NAME of the library contraction to be removed. Successful execution of this directive will be noted by the message: LIBRARY REVISED on the printed output. The warning : NAME NOT KNOWN will be printed if the NAME does not refer to a known item in the LIBRARY file, processing will then resume to the next directive.The LIST Directive
The LIST directive consists one data line, with the text LIST in the first data field. Execution of this directive causes a list of all the library items to be printed.The PUNCH Directive
The PUNCH directive consists of one data line, with the text PUNCH in the first data field. Execution of this directive causes the LIBRARY list to be routed to FORTRAN stream 7, for the purpose of recreating a LIBRAY file in the event of loss of the library database. Therefore allowing the user to recreate the LIBRARY file through the use of the LIBRARY program.The STOP Directive
This directive must be presented last, since it causes termination of execution. The directive consits of one data line containing the text STOP (or EXIT) in the first data field.
The possible error codes with a brief explanation are given in the following table: Error Codes Explanation ___________ ___________ 16 Directive unknown. 21 Invalid value of NTERM. No more than ten primitive Gaussians per contraction are allowed. 22 A TYPE paramter was not coded as S, P or D. Only for the LIBV module. 23 The library is full, no more entries can be accepted. The maximum number of entries is 211. 26 The exponent of a primitive Gaussian is less than 10**(-8). 29 The user has attempted to APPEND an item with a NAME already in use in the library. 42 AFN not recognized. 62 ATMOL block with invalid checksum has been read, or input/output error on ATMOL file. If the latter a finite VSOS error code will be given whose explanation will be found in . 66 Library file not Requested. 67 Illegal search of an ATMOL file. 68 A data field was read in F format, and an illegal character found. 69 A data field was read in I format, and an illegal character found. 95 Absolute value of CTRAN is less than 10**(-8). 666 End of file condition detected on FORTRAN stream 5. The program expects more data. 3333 AFN not recognized in the FILE pre-directive.
Specimen Job 1 The following set of examples illustrate how the LIBRRAY programs, LIBV and LIBW, maybe used. The example shown illustrates how to create a libray file containing two contractions. The first contraction, named P4, consists of four P shell primitives. The second contraction is named S2, and consists of two S primitive functions. The library data set is saved as ED0NEW. /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=0,WS=256),PW=PASSWORD,TI=4,C=A PATTACH,ATMOL. REQUEST,ED0NEW,RT=R. LIBV. DEFINE,ED0NEW. ####S FILE ED0 EDONEW NULL APPEND P4 P 4 .1 .12 .4 .35 .5 1.05 .2 2.98 S2 S 2 .44 .55 .57 1.68 END EXIT ####S Specimen Job 2 This example shows how the data set created in the previous example, can be listed on the line printer. /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=0,WS=256),PW=PASSWORD,TI=4,C=A PATTACH,ATMOL. ATTACH,ED0NEW,ACC=RW. LIBV. ####S SWITCH ED0 ED0NEW LIST STOP ####S Specimen Job 3 This example shows how to append and modify the data base ED0V, contained in the ATMOL pool. Since ED0V has only read access the VSOS COPY command is used to copy the data set, allowing the user to have append/modify access to the data set. Subsequently the user may then wish to make the appended file permanent. The example first lists the contractions stored in the library file. It then inserts a contraction CRRS6 containing six S type primitives. The next phase of the job removes the contraction named 1S2 from the data base and finally lists the appended library file. /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=0,WS=256),PW=PASSWORD,TI=4,C=A PATTACH,ATMOL. COPY,ED0V,ED0LIBV. LIBV. DEFINE,ED0LIBV. ####S CHANGE ED0 ED0LIBV LIST APPEND CRRS6 S 6 0.00058 236658.0 0.00453 35364.00 0.02340 8058.310 0.09360 2294.230 0.29323 756.1180 0.67294 277.0000 END REMOVE 1S2 LIST STOP ####S The above example could equally be performed with the LIBW module in conjunction with the ED0W data base.
 D.Moncrieff and V.R. Saunders, ATMOL-Integrals program.  D.Moncrieff and V.R. Saunders, ATMOL-Introductory Notes.  CDC VSOS MANUAL, FORM 60459410, CONTROL DATA CORPORATION; VSOS Reference Manual, NAT 208, University of Manchester Regional Computer Centre, (1985).