GAMESS-UK USER'S GUIDE and REFERENCE MANUAL Version
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1. A 21 In addition to these required parameters STEP and TOL may be optionally specified using The TEXT VARIABLE format A F Also a PRINT format A may be specified e TEXT should be set to the character string OPTBS e OUTEXP specifies the index of the outer core exponent i e the last one not changed e NEXP is the number of exponents to be optimised e STEP specified the stepsize taken in changing the exponent ratio default 0 1 e TOL is the termination criterion default 0 01 5 OPTBS SINGLE VARIABLE BASIS SET OPTIMISATION e PRINT gives output of all SCF type calculations Example SERVER OPTBS 15 2 STEP 0 1 TOL 0 01 aT R GAMESS INPUT Starting from the GAMESS input it will optimise exponents 16 and 17 192. UK generated dataset Example CHECKSUM ED2 1 999 The file assigned to ED2 will be checksummed from block 1 for 999 blocks The dataset will be positioned at block 1000 on completion of the operation 3 5 The CHECK Utility The CHECK routine provides a more complete check facility for the MAINFILE than is available when using the CHECKSUM directive Data consists of one line read to variables TEXT DDCHEK IBLK NBLK FP FN using format 2A 21 2F e TEXT should be set to the character string CHECK e DDCHEK specifies the file name of the input dataset e IBLK is an integer used to specify the starting block of the input dataset Alternatively the or m or m formats may be used as described in LIST routine e NBLK is an integer used to specify the number of blocks to be checked If NBLK zero checking continues until the first ENDFILE block is detected e FP is a ve real variable whose value is used to monitor ve valued 2 electron integrals If such an integral is found to be greater than FP its value plus associated indices is printed e FN is a ve real variable If the absolute value of a ve value 2 electron integral is found to be greater than FN its value plus its associated indices is printed If FN is omitted then FP may also be omitted the default value 5 0 being chosen for the latter 3 FILE MANIPULATIONS 6 The CHECK routine reads the nominated blocks of a given dataset pr
3. the file will be summarised until an ENDFILE block is reached The SUMMARY routine causes one printed line per block and each block is assumed to be in MAINFILE format The printing consists of the first and last 2 electron integral in the block with associated indices plus the number of integrals stored in the block Example SUMMARY MT4 1 0 The file assigned to MT4 is summarised from block 1 until the first ENDFILE block is encoun tered 3 4 The CHECKSUM Utility Data for the CHECKSUM routine consists of one dataline read to variable TEXT DDCHEK IBLK NBLK using the format 2A 2I e TEXT should be set to the character string CHECKSUM 3 FILE MANIPULATIONS 5 e DDCHEK should be set to the LFN used to assign the dataset to be checksummed s IBLK is an integer used to specify the starting block number of he input file Alternatively the or m or m formats may be used as described by the LIST directive e NBLK is an integer used to specify the number of blocks to be checksummed or if set to zero or omitted the dataset will be checksummed until an ENDFILE block is detected The CHECKSUM routine scans the nominated blocks of the stated dataset Blocks with an invalid Checksum words cause the message BLOCK x CHECKSUM ERROR to be printed where x is the block number ENDFILE blocks give rise to the message BLOCK x ENDFILE The CHECKSUM routine may be used on any GAMESS
4. 4 SERVEC VECTOR SERVICE MODULE ex 145 0 ex 123 0 ex end 4 15 The MOPERM Directive moperm istring permute mo s ex moperm 1 to 10 13 12 end 4 16 The AOPERM Directive aoperm istring permute ao s ex aoperm 17 18 end 4 17 The COMBINE Directive combine tapnam tapnam identical to atmolscf combine option except that no orthogonalisation is done combine first and second vector set next cards define the origin of the ao s ifr ito a b ii dd end next cards define the ifr ito a b ii end ex combine ed6 1 1 ed4 ex 15a1 ex 6 10 bi ex 11 20a 6 ex 21 26 b 6 ex end ex 1 4 atl ex 5 7 bil ex 818 a5 ex 19 26 b4 ex end ao s ifr to ito inclusive in new set are ao s ii onwards of vectorset a b go on until all ao s are assigned origin of the mo s same as for ao s finish with end 200 3 Alternatively a simplified form may be used just specifying quantities and on the same line ex combine ed6 1 1 ed4 ex a5b5 a10 b6 ex a4b3 aii b8 200 3 end end 4 18 The EXTRA Directive extra istring add ao s and corresponding unit vectors xx in existing vectors zeros are inserted warning ndim must equal nmdim e g one performed a dz calculation on h2 using ao s 15 4 SERVEC VECTOR SERVICE MODULE ex dh dh 1 2 and 3 4 now one adds polarisation functions p on e
5. UK dataset it is possible for input and output to be taken from the same dataset When an block is written to a dataset all blocks except that explicitly written remain unaltered e The restrictions applicable to use the same dataset for input and output within certain of the Utilities specifically COPY EDIT and COPYDUMP concern the possibility of overlapping fields The following rules are applicable Operations involving non overlapping data areas on the same dataset are always legal Operations involving overlapping fields are valid if the starting block number of the output area is less than or equal to the starting block number of the input area Operations involving overlapping fields are not valid when the starting block number of the input area is less than that of the output area and yet the output area commences within the input area e The module is a collection of routines which may be called in any order as dictated by the user Each routine will require some input data and will perform a task When the work of a given routine is complete control is handed to the next routine nominated by the user On successful completion all routines reply with the printed message 2 UTILITY DIRECTIVES 2 NAME COMPLETED where NAME represents the task The following paragraphs describe the tasks and their purpose 2 Utility Directives The Utilities module is requested by a single data line containing the data
6. in the LIST directive e IACC the quantity 10 IACC is calculated and used as the threshold Subsequent datalines define the input files each line being read to variables DDIN IBLK LBLK using format A 2I An edited copy of the dataset specified by DDIN starting at block IBLK and continuing up to but not including LBLK will be routed for output The number of blocks scanned will be equal to LBLK IBLK Note that or m or m formats may be used to specify IBLK and that if LBLK is set to zero editing will continue until the first ENDFILE block is detected on the input dataset Note that if an ENDFILE block is detected before LBLK is reached input processing will cease so that block LBLK should be regarded as the highest block number reachable Further input file definition lines may be presented the output gen erated by each line being appended to the already generated EDIT output The data sequence is terminated by a line whose first data field contains the character string END The routine will then append an ENDFILE block to the output dataset Example EDIT MT4 60 ED2 1 0 ED3 1 0 END The MAINFILE held in two sections starting at block 1 of ED2 and ED3 is edited to an file assigned to MT4 where it will be held in the form of one section terminated by an ENDFILE 3 FILE MANIPULATIONS 9 block The editing threshold of 10 60 ensures that all integrals are transcribed Example EDIT
7. omitted ex schmidt set 1 4 end 2 3 end as accuracy of schmidt crit is used 4 10 The LOWDIN Directive lowdin istring lowdin orthogonalise the orbitals specified ex lowdin 2345 end as accuracy of lowdin crit 10 is used 4 11 The NORMALISE Directive normalise istring normalise the orbitals specified 4 12 The CHECK Directive check print check vectors on orthonormality within crit if in the overlap matrix of the vectors an element gt crit is found the matrix is printed if print is selected it is printed anyway 4 13 The SDIAG Directive sdiag set istring diagonalise s matrix and leave its eigen vectors as current vector set ordered by decreasing eigen value needs s matrix see s and crit directives if set is specified the s matrix for that set of unit vectors is diago nalised and the eigenvectors are of the original dimension 4 14 The LOCMP Directive locmp iset nset localise within the set of nset orbitals starting at orbital iset k v magnasco a perico jcp 47 971 1967 istring a string of numbers indicating the ao to localise an mo on when all mo s to be localised are specified give end end mo s to be localised le nset an moperm may be useful before applying locmp x locmp needs s integrals and vectors so the s and a read directive must ex locmp 3 7
8. CONTENTS Computing for Science CFS Ltd CCLRC Daresbury Laboratory Generalised Atomic and Molecular Electronic Structure System GAMESS UK USER S GUIDE and REFERENCE MANUAL Version 8 0 June 2008 PART 10 THE UTILITY FUNCTIONS M F Guest J Kendrick J H van Lenthe and P Sherwood Copyright c 1993 2008 Computing for Science Ltd This document may be freely reproduced provided that it is reproduced unaltered and in its entirety Contents 1 Introduction 2 Utility Directives 3 File Manipulations 31 3 2 3 3 3 4 35 3 6 3T The LIST Utility The PUNCH UEI s roni dars ee Ook ke ee BRS Gee R aes The SUMMARY Utility oo acme es sea eeina 64s e a a The CHECKSUM URS ooe Se r N OS s T e EES ee ee a a S The CHECK Utility The SCAN Utility The COPY Utility s O a A A WwW N N CONTENTS 3 8 3 9 3 10 3 11 3 12 4 1 4 2 4 3 4 4 4 5 4 6 4 7 4 8 4 9 4 10 4 11 4 12 4 13 4 14 4 15 4 16 4 17 4 18 4 19 4 20 4 21 4 90 4 23 4 24 4 25 4 26 4 27 ThE EDITURII as ee Aah e pa ee ew ee ee ee ee ee The ENDPILE Wily 2 06 8 4 em Boge ae t RA Se Soe i R R RR Ae The COPYDUMP Utility 0 0 0 0 000002 eee ee The FINDDUMP Utility 0 0 0 0 0 200020000000 000000 The STOP Directive 2 ee SERVEC Vector Service module Notation Conventions ooo e The TITLE Directive 2 en RRR A ee ee Ee EA The READ Directive ac nd 244654 454 e544 ey Beebe d ew ad The WRI
9. ED2 1 7 ED3 1 0 END The dataset assigned to ED3 will be edited to the dataset assigned as ED2 both files com mencing at block 1 the threshold being 1077 Editing will terminate when an ENDFILE block is detected on ED3 The EDIT routine is here being used to reduce the size of the MAINFILE at the cost of the loss of some accuracy thereby reducing subsequent SCF iteration times It is suggested that an editing threshold of 1077 is used SCF convergence to tolerance of 1074 is all that is reasonable 3 9 The ENDFILE Utility Data for the ENDFILE directive consists of a single line read to variables TEXT DDOUT JBLK using format 2A 1 e TEXT should be set to the character string ENDFILE e DDOUT specifies the LFN assigned to the output dataset e JBLK is an integer used to specify the block number where an ENDFILE block is to be written Alternatively the or m or m formats may be used as described in LIST directive Example ENDFILE MTO An ENDFILE block is written to a dataset assigned to MTO at the current position 3 10 The COPYDUMP Utility Data for the COPYDUMP directive consists of a single dataline read to variables TEXT DDIN IBLK DDOUT JBLK using format 2A I A e TEXT should be set to the character string COPYDUMP e DDIN specifies the file name of the input dataset e IBLK is an integer used to specify the starting block of the Dumpfile resident on the input dataset Alternat
10. ESS The order of directives is very important for the result and an auxiliary dumpfile to store intermediate vectors may be required It is invoked by specifying the keyword SERVEC all 6 characters to distinguish it from SERV either at the beginning of the input like SERV when no 1 electron integrals are available or after the basis and geometry specification in which case the one electron integrals are available The restart like situation is created allowing one to startup from the vectors section generated by servec without a preceding gamess job This package has always been a ad hoc toolchest and can be adapted easily to suit ones needs If one for example would like a gamess calculation to start on a Lowdin orthogonalised set of unit vectors one would have to use a default basis will not do title h2co 3 21g closed shell SCF adapt off zmatrix angstrom C o 1 1 203 h 1 1 099 2 121 8 h 1 1 099 2 121 8 3 180 0 end basis 3 21g servec extra 1 to 22 end s lowdin 1 to 22 end write ed3 1 9 finish servec vectors getq ed3 1 9 enter 4 SERVEC VECTOR SERVICE MODULE 12 4 1 Notation Conventions istring string of integer numbers finished by end gt to convention is allowed i e 2to5 2345 tapnam atmol file next parameters are iblock start block for dumpfile and isect section number 2a choice between textstrings a and b gt flop text string directive is alwa
11. TE DireGtive 2 e R ae oe ee pew Pee Pee eee TR a The INIT Directive 222 2254 44 ema be Bee bag ROR Soe me The S Directive 2 ee The SCREEN Directive aac e e ee The PRINT Directives 2 25 2625 63 woe eek ee Pane be es The SCHMIDT Directives 2 oe ann we GS e ce Be ee ae TR a The LOWDIN Directive 0 2 ee The NORMALISE Directive 2 0 ee Whe CHECK Directive qea ceu gans no Eagan we a Be ee R The SDIAG Directive ooa a ee The LOCMP Directive oaa aa The MOPERM Directive aoaaa 0 The AOPERM Directite s s e p e ee Ge p ao p ee el e ee E The COMBINE Directive 2 2 red tdo thy tdha erii The EXTRA Directive 2 244 eaa R 4 6 on ee a TE R The SUMMARY Directive aoaaa 2 The TRANSFORM Directive 2 0 2 The OCCUP or OCC Directive 2 2 2 ee The EIGEN Directive 2 2 ee The CRIT Dieeive o bbe oe ASK eee we ee ee ea EE The NDIM Directive 22 25 6524 88 2b Ree De ka eee De es The NMDIM Directive 2 2 20 00 0000 00 2 ee The LOG Directive scc e e RRR RR ee The ADDVEC Directive 2 ee 10 11 CONTENTS iil 4 28 The SYMMETRY Directive s sse oso k ma wee ee k a ee ee 17 4 29 The MAXDIM Directive 2 0 020 0000 0 18 4 30 The ATOMMO Directive 2 2 18 4 31 The DUMPFILE Directive 02 000020020 ee ee 18 4 32 The STOP FINISH Directive 44 458 4 e408 e24 402 e4 4 18 5 OPTBS Single variable Basis Set optimisation 18 1 INTRODUCTION 1 1 Introduction The Utili
12. ach h atom p s will be 3 4 5 and 8 9 10 the start orbitals for this new calculation are produced starting from the old 4 4 set by putting extra 3 4 5 8 9 10 end 4 19 The SUMMARY Directive summary print summary of files and parameters 4 20 The TRANSFORM Directive transform tapnam notran transform nmdim ndim vectors in core with a nmdim nmdim set on tapnam notran as in read 4 21 The OCCUP or OCC Directive occup ex ex2 nval occ i i 1 nval read occupation numbers free form occup 3 2 0 2 0 1 5 occ 2 21 dh the occupation numbers will appear on any tape4 or dump file written following this directive 4 22 The EIGEN Directive eigen ex ex nval read nval orbital energies on following eig i i 1 nval according to format 5e15 5 eigen 2 20 5673456 11 43456 4 23 The CRIT Directive crit ex acr npower set criterion to acr 10 npower default 1 0e 14 crit 1 0 20 4 24 The NDIM Directive ndim ex nd reduce ao dimension to nd loose last ao s ndim 22 4 25 The NMDIM Directive nmdim nmd reduce mo dimension to nmd loose last mo s 16 4 SERVEC VECTOR SERVICE MODULE 17 4 26 The LOG Directive log on of switch printflag for printing of directive cards in interactive sessions log on is more forgiving 4 27 The ADDVEC Directive addvec tapnam add vectors same dimension as c
13. d by the setting of variable TEST If TEST HIGH a fairly complete listing of the Dumpfile will be issued if TEST LOW only a low level of information will be printed The FINDDUMP facility will skip blocks containing invalid checksum words Example FINDDUMP ED3 1 600 HIGH will cause the first 600 blocks of the dataset assigned to ED3 to be scanned for Dumpfiles If Dumpfiles are detected a complete listing will be printed 4 SERVEC VECTOR SERVICE MODULE 11 3 12 The STOP Directive Data for the STOP directive consists of one dataline with either the character string STOP or EXIT in the first datafield All data sets will be closed and execution ended A STOP dataline must be presented last in the datastream 4 SERVEC Vector Service module This module was originally written to provide vector orbital manipulation capabilities to the ATMOL package Sometimes also in GAMESS more flexible user controlled orbital manipula tions are required e g for the VB package Since SERVEC shares many routines with VB it is included in that set of programs The package works exclusively in a non symmetry adapted basis and can write vector sections of arbitrary dimensions These are not recognised by the normal GAMESS routines If however the keyword gamess is used on the write directive or the number of vectors equals their dimension a normal gamess vector section is written which may be back symmetry adapted using a vectors getq in GAM
14. e IBLK is an integer used to specify the starting block for the scan operation The formats K or m or m may also be used as described in the LIST directive 3 FILE MANIPULATIONS 7 The SCAN routine will read the nominated dataset from the block specified by the IBLK pa rameter until the first ENDFILE block is detected The dataset will be positioned immediately after the ENDFILE block on termination of the operation The SCAN routine will read blocks containing invalid checksum words without diagnosing an error Example A dataset has been assigned to a file MT4 and is to be positioned immediately after the third ENDFILE block The following data should be presented SCAN MT4 1 SCAN MT4 SCAN MT4 3 7 The COPY Utility Data for the COPY routine consists of one line read to variables TEXT DDIN IBLK DDOUT JBLK NBLK using format 2A 1 A 21 e TEXT should be set to the character string COPY e DDIN specifies the file name of the input dataset e IBLK is an integer used to specify the starting block of the input dataset The or m or m formats also may be used as described in the LIST directive e DDOUT specifies the file name of the output dataset e JBLK is an integer used to specify the starting block of the output dataset The or m or m formats may also be used as described in the LIST directive e NBLK is an integer specifying the number of blocks to be cop
15. ex s ed5 1 122 4 7 The SCREEN Directive screen crit make all s matrix elements lt crit exactly zero if crit is omitted the current criterion is used 4 8 The PRINT Directive print on off switches print flag print vectors nv occ eig print first nv vectors default nv nmdim if occ gt give occupations if eig gt give orbital energies ex print off 2ex print vectors 7 print vectors nv format format print vectors formatted according to format format nv 0 means nv nmdim default format 5f16 9 this option is used to transport vectors as text file see also read format the output looks as follows vectors ndim nv format xe vc i j i l ndim j 1 nv format format k OCC nn nn 0 for no occupations xxx occ i i 1 nn format format x eig nn nn 0 for no eigen values xk eig i i 1 nn format format end of format print the input for read format should look the same ex print vectors 0 format 5e16 10 4 9 The SCHMIDT Directive schmidt istring schmidt orthogonalize the orbitals specified ex schmidt 15 7 3 end 4 SERVEC VECTOR SERVICE MODULE 14 schmidt set norm nonorm istring istring schmidt first istring onto second no internal orthogonalisations if norm is specified the set is normalised The default is nonorm the string may be
16. ied If the value zero is entered the copy is terminated when an ENDFILE block is detected on the input file In this case the ENDFILE block is copied to the output file Example 1 COPY ED2 11 MT2 0 The dataset assigned to the file ED2 will be copied from block 11 until the first ENDFILE block is detected the copied blocks being routed to a dataset assigned to the file MT2 starting at the current position Example 2 COPY ED4 500 ED4 499 10 3 FILE MANIPULATIONS 8 The above example illustrates a valid intra dataset copy with overlapping input and output areas The net effect is to move the information one block down the dataset Example 3 COPY ED4 500 ED4 501 10 The above example illustrates an invalid intra dataset copy An error will be diagnosed when block 501 is read since it will have been overwritten by the copied block 500 3 8 The EDIT Utility The EDIT utility is used to copy in a selective manner MAINFILE datasets The selectivity arises because integrals whose absolute value are less than an input threshold are not copied to the output dataset The first line of data is read to variables TEXT DDOUT JBLK IACC using format 2A 2I e TEXT should be set to the character string EDIT e DDOUT specifies the file name of the output dataset e JBLK is an integer specifying the starting block of the output dataset Alternatively the formats or m or m may be used as described
17. inting messages if unusual conditions are met The printing is of the general form BLOCK x message where x is the block number and message denotes explanatory text The text messages may be one of the following Message Explanation CHECKSUM ERROR A block containing an invalid checksum word has been detected NOT MAINFILE Indicates that whilst the block is in standard format it is not in MAINFILE format ENDFILE An ENDFILE block has been detected INVALID NUMBER OF The 2 electron integral counter word has been INTEGRALS set ve or to a value greater than 340 INVALID FP A 2 electron integral has been detected which is not in a normalised floating point representation G 1 J K L The characters f i j k correspond to the f i J k I value and associated indices respectively of a 2 electron integral A ve integral whose value is greater than FP or a ve integral whose absolute value is greater than FN has been detected Example CHECK MTR 0 8 3 The file associated with MT5 will be checked from the current position to the first ENDFILE block Positive integrals greater than 8 or ve integrals whose absolute values are greater than 3 will be flagged 3 6 The SCAN Utility Data for the SCAN directive consists of one line read to variables TEXT DDSCAN IBLK using format 2A 21 e TEXT should be set to the character string SCAN e DDSCAN specifies the file name of the dataset to be scanned
18. ively the formats or m or m may be used as outlined in the LIST directive 3 FILE MANIPULATIONS 10 e DDOUT specifies the LFN of the output dataset e JBLK is an integer used to specify the starting block for the output dataset As before formats or m or m may be employed The Dumpfile resident on the dataset nominated by the DDIN parameter and starting at block IBLK is copied to the dataset nominated by DDOUT starting at block JBLK Example COPYDUMP ED2 1 MT2 The Dumpfile starting at block 1 of ED2 is copied to MT2 starting at the current position 3 11 The FINDDUMP Utility Data for FINDDUMP consists of one line read to variables TEXT DDIN IBLK NBLK TEST using format 2A 2I A e TEXT should be set to the character string FINDDUMP e DDIN specifies the file name for the input dataset e IBLK is an integer used to specify the starting block number of the input file Alternatively K or m or m may be used as described in the LIST directive e NBLK is an integer used to specify the number of blocks to be read NBLK may not be set to zero e TEST should be set to one of the character strings HIGH or LOW if omitted the default is LOW The routine scans over the nominated blocks seeking out evidence of valid Dumpfiles Upon detection of a valid Dumpfile the program will print a summary of the Dumpfile the scale of the printing being controlle
19. re punched Each punched line is produced by the Fortran code of the form WRITE 7 1 ISEQ N T MD J MT K M L M G M M 1 N 1 FORMAT 14 12 2 414 F17 10 where e ISEQ is a card sequence number e N is an integer whose value may be 1 or 2 e 1 J K L G are arrays to hold the indices and values respectively of a maximum of two integrals The PUNCH directive should be used sparingly since the output generated by this directive is considerable even for small NBLK numbers Example 1 3 FILE MANIPULATIONS 4 PUNCH MT1 75 5 The file assigned to MT1 will be punched starting at block 75 for 5 blocks The dataset will be positioned at block 80 on termination of the PUNCH task Example 2 PUNCH ED2 0 The file assigned to ED2 will be punched commencing from the current position usually block 1 if first access until the ENDFILE block has been encountered 3 3 The SUMMARY Utility Data for the SUMMARY utility consists of one dataline read to variables TEXT DDSUM IBLK NBLK using format 2A 2I e TEXT should be set to the character string SUMMARY e DDSUM should be set to the file of the dataset to be summarised e IBLK is an integer used to specify the starting block of the input file Alternatively the or m or m formats may be used see LIST routine e NBLK is an integer used to specify the number of blocks to be summarised Alternatively if NBLK is set to zero or omitted
20. rective crit 5 5 is recommended before symmetry KKK k k selection since orbitals are usually only accurate to KK xkkk 5 figures 2 KK FKK KK 3k ak ak ak ak ak 3k a ak ak II 3K 3K 3K 3k 3k 3k 3k a gt K ak aK aK aK aK K K I I I I 3K 3K 3k 3K 3K 3 hhh 5 OPTBS SINGLE VARIABLE BASIS SET OPTIMISATION 18 4 29 The MAXDIM Directive maxdim low medium high set maximum dimension default low low all actions possible medium no orthogonalisation possible high and no combine possible ex maxdim high 4 30 The ATOMMO Directive atommo atom istring mo istring sorts the mo s listed in the order of the atoms ex atommo atom 1 2 3 end mo 1 2345 end 4 31 The DUMPFILE Directive dumpfile tapnam without section set the standard dumpfile to tapnam the dumpfile must exist default the GAMESS dumpfile is used if not available the first dumpfile vectors were read from ex dumpfile ed4 1 4 32 The STOP FINISH Directive stop finish ends calculation ex stop 5 OPTBS Single variable Basis Set optimisation The program optimises a set of even tempered outer exponents taking the existing basis as a start Currently only a single parameter optimisation of the exponent ratio is available Optimi sation is possible for mSCF MP2 and CASSCF and DFT Dft can give problematic convergence though Data for OPTBS consists of one line read to variables TEXT OUTEXP NEXP using format
21. specified by IBLK and continues for NBLK blocks or to the first ENDFILE if NBLK 0 Example 1 All datasets are positioned at block 1 when the service program is first entered If the following dataline is presented 3 FILE MANIPULATIONS 3 LIST ED6 1 0 2E the file assigned to ED6 will be listed from block 2 1 2 until the first ENDFILE block is encountered Example 2 LIST MT5 98 5 P This example list the P Supermatrix file assigned to MT5 from block 98 for 5 blocks The file will be positioned at block 103 on completion of the list 3 2 The PUNCH Utility Data for the PUNCH directive consists of one dataline read to variables TEXT DDPUNC IBLK NBLK using the format 2A 2I e TEXT should be set to the character string PUNCH e DDPUNC specifies the LFN of the input dataset This file must be associated to the FILE specified in the JCL by the pre directives s IBLK is an integer used to specify the starting block number of the input file Alternatively the or m or m formats may be used as described in the LIST directive e NBLK is an integer used to specify the number of blocks to be punched Alternatively if NBLK is zero or omitted the file will be punched until an ENDFILE block is reached The 2 electron integrals with associated indices as stored on the file specified by the DDPUNC starting at block IBLK for NBLK blocks or until an ENDFILE block is detected if NBLK 0 a
22. string UTILITY in the first data field and should immediately follow any pre directives Subsequent utility functions are user driven through the sequence of directives outlined below 3 File Manipulations 3 1 The LIST Utility Data for the LIST utility consists of one dataline read to variables TEXT DDLIST IBLK NBLK TYPE using format 2A 2I A e TEXT should be set to the character string LIST e DDLIST should be set to the LFN of the input dataset e IBLK is an integer used to specify the starting block number of the input dataset Instead of using an integer to specify the IBLK parameter the character may be used and in this case listing commences from the current position of the input file The syntax mor m where m is an integer may be used to specify IBLK and will be taken to mean the current block number or m respectively e NBLK is an integer used to specify the number of blocks to be listed If NBLK is set to zero or omitted listing continues until an ENDFILE block is reached e TYPE should be set to the appropriate character string characterising the format of the 2 electron file to be LISTed valid strings include 2E for conventional integral format P for P supermatrix files and JK for JK supermatrix files A list of the 2 electron integrals with associated indices labelled J K and L stored in the dataset assigned by the file DDLIST will be printed Listing commences from the block
23. ty functions associated with the program provide facilities for 1 data handling commonly required when manipulating GAMESS UK generated datasets and is oriented towards manipulation of the 2 electron integral files in particular The program will copy list check summarise edit etc such files 2 generation of the Library file required when performing non local pseudopotential calcu lations 3 generation of plotting output using the grids of densities potentials etc generated under previous control of the GRAPHICS directive and assumed resident on a Dumpfile 4 manipulation of orbitals vectors with extended flexibility SERVEC e g if orthogonal isation of the 1 electron integrals is needed This module may be invoked as part of the Utilities module when an existing dumpfile is provided or the 1 electron integrals are not needed and later in the input after the basis set and geometry information is read SERVEC may prove useful for Valence Bond calculations although not exclusively and is only included when VB is specified when GAMESS is configured Note that these functions are performed independently of the computation associated with a specific molecular calculation with the data input requirements quite separate from that described in sections 3 6 above The following points should be noted e Certain of the File Manipulation Utilities require input and output areas to be simultane ously operational When using a GAMESS
24. urrent vectors from specified file as last orbitals ex addvec ed3 1 2 addvec unit istring add specified unit vectors i e with 1 0 in positions specified by istring respectively ex addvec unit 11 7 1 4 28 The SYMMETRY Directive symmetry nao nirr ni n2 n3 symmetry selection of mo s nao number of ao s in each mo to look at max 8 nirr number of representations to select max 12 x k ni n2 n3 etc dimensions of subsets within mo s next cards define selection nirr cards iao i ich i i 1 nao iao number of ao ich 1 0 or 1 sign of ao Ble cath ea cals fate He tal in mo parity is ok ex symmetry 32 35 ex 11 30 12 1 ex 10 40 10 1 symmetry h the symmetry is determined from the xx 1 electron h matrix following directives may be issued finish with end sets isi is2 dimensions of subsets in orbital space rename iri ir2 new numbers of the representations 7 end ex symmetry h tape3 ex order 1 4 2 3 ex sets 1481 ex end this sorts the orbitals for water in a dz basis keeping the 1s and the is the occupied and the virtual spaces apart the a2 symmetry does not occur in the occupied space is therefore originally assigned 4 and is reordered to position 2 FKK KK 3k ak ak 3k 3k ak 3k a GGG II ICI I I I I 3K 3K 3K 3K 3k 3 3 gt K K K gt K K K K gt K K K 2k x x x a di
25. ys text Caa optional text string after comment is given var OK ex denotes an example starting in column 1 note tapnam etc must be on same card Th istring may extend over many lines 4 2 The TITLE Directive The next line is a title that will be used in all the following writes ex title ex this is the title that will appear on vector files 4 3 The READ Directive read tapnam notran read vectors If notran is specified the vectors are not transformed to the original basis All ctrans symmetry adaption information is lost however not retained ex read ed3 11 read input ndim nmdim read vectors from input free format ex read input 3 2 read free ndim nmdim read vectors from input using read read format read vectors and occupations etc formatted For the exact form of input see the print vectors format directive this option is used to transport vectors as a text file ex read format 4 4 The WRITE Directive write tapnam gamess write vectors see read if gamess is given vectors are gamess compatible 4 SERVEC VECTOR SERVICE MODULE 13 4 5 The INIT Directive init tapnam produce new empty dumpfile ex init ed3 1 4 6 The S Directive s print read overlap integrals or s tapnam without section ndims print read s from foreign dumpfile if print specified the s matrix is printed ex s
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