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.TH transqt 1 "21 March, 1995" "\*(]W" "\*(]D"
.SH NAME
transqt \- transforms one and two electron integrals over symmetry 
orbitals into integrals over molecular orbitals.

.SH DESCRIPTION
The program
.B transqt
reads molecular orbital coefficients from 
.pN FILE30 
and uses them to transform the one and two electron integrals
contained in 
.pN FILE33
,
.pN FILE35
,
.pN FILE36
, and
.pN FILE37
to integrals over molecular orbitals.  No integrals involving frozen
occupied and unoccupied orbitals (as determined from user input) are
transformed.  As a consequence, the program must be re-run whenever the
user-input frozen orbital arrays are changed.  The program uses a
straightforward four single-index transformation algorithm, modified to use
matrix multiplications for each quarter-transform.  Additionally,
restricted transformations have been implemented when an MP2 or MP2-R12/A energy is
desired.  Further, the program is capable of backtransforming the
Lagrangian and one- and two-particle density matrices from correlated
calculations.  This assumes that the terms involving core orbitals are
present, but those involving frozen virtual orbitals are not.

.SH REFERENCES
.LP
General integral transformation methods:
.IP "1."
S. Wilson, "Four-Index Transformations," in Methods in Computationsl
Chemistry, Vol. 1, S. Wilson, ed., Plenum Press, 1987.
.LP
TRANSQT references:
.IP "1."
C. D. Sherrill, "Computational Algorithms for Large-Scale Full and
Multi-Reference Configuration Interaction Wavefunctions", Ph.D. 
Dissertation, University of Georgia, 1996.

.sL
.pN INPUT
.pN FILE30
.pN FILE33
.pN FILE35
.pN FILE36
.pN FILE37
.eL "FILES REQUIRED"

.sL
.pN OUTPUT
.pN FILE71     "        (one-electron integrals)"
.pN FILE72     "        (two-electron integrals)"
.eL "FILES GENERATED"

.SH INPUT OPTIONS
.LP
The following command-line options are available:
.IP "\fI-quiet\fP"
This gives the same result as \fBPRINT=0\fP.

.IP "\fI-backtr\fP"
This runs a back-transformation and has the same effect as 
\fBBACKTRANS=TRUE\fP.

.IP "\fI-mp2r12a type\fP"
This tells TRANSQT to transform non-standard two-electron integrals
required in MP2-R12/A calculations.  Program CR12INTS must be run prior to
the transformation.
\fItype\fP should take values from 0 to 2,
where 0 refers to regular ERIs and one-electron integrals, 
1 - to two-electron integrals over the r12 operator, and 2 to
two-electron integrals over the [r12,T1] operator.
Thus, to obtain a complete set of integrals TRANSQT needs to be run 
three times.

.LP
Additional input is read from the file
.pN INPUT .
The following keywords are valid:

.IP "\fBBACKTRANS\fP = \fIboolean\fP"
This is set to TRUE for a back-transformation of the Lagrangian and
the one- and two-particle density matrices from the MO basis to the
AO basis.  It is assumed that these quantities are given in terms
of the correlated orbital order.  TRANSQT will rearrange them into
the Pitzer order but with frozen virtuals at the top (this occurs
during the pre-sort for the two-pdm).

.IP "\fBCHECK_C_ORTHONORM\fP = \fIboolean\fP"
If TRUE, then check the orthonormality of the SCF coefficient matrix.

.IP "\fBMEMORY\fP = (\fIreal\fP MB)"
Gives the amount of core memory to be used, in megabytes.

.IP "\fBWFN\fP = \fIstring\fP"
This is the type of wavefunction ultimately desired.  If the value
is set to MP2, then only a restricted transformation which produces
integrals necessary for the evaluation of the MP2 energy is performed.
Otherwise, a full transformation is carried out.  The default is CCSD.

.IP "\fBPRINT\fP = \fIinteger\fP"
Determines the verbosity of the printing information.  A
print value of 0 gives minimal information, while 5 gives
debugging information (do NOT use print levels
above 3 for more than 20 basis functions).  The default is 0.

.IP "\fBFROZEN_DOCC\fP = \fIinteger_vector\fP"
Array giving the number of doubly occupied orbitals to be
frozen per irreducible representation, using Cotton
ordering.  The default is a zero array.

.IP "\fBFROZEN_UOCC\fP = \fIinteger_vector\fP"
Array giving the number of virtual molecular orbitals
per irrep to be deleted from the transformed integrals.
The default is a zero array.

.IP "\fBDELETE_AO\fP = \fIboolean\fP"
If TRUE, then the AO integrals will be deleted after the 
transformation.  The default is TRUE.

.IP "\fBDELETE_TPDM\fP = \fIboolean\fP"
If TRUE, then the MO-basis two-particle density matrix will be 
deleted after a back-transformation.  The default is TRUE.

.IP "\fBFREEZE_CORE\fP = \fIboolean\fP"
If this is true then the transformed one- and two-electron integrals involving
frozen core orbitals will not be obtained or written out.  The
transformed one-electron integrals will incorporate the effects of
the frozen electrons (i.e. the one-electron operator h(i) will become
the frozen core operator h'(i)), and the frozen core energy will
be obtained (it is written out as the first word of the one-electron
integral output file).  If
\fBFREEZE_CORE\fP is false, then the frozen core orbitals will be
included in the transformation, and the frozen core energy will be
set to zero.

.IP "\fBMAX_BUCKETS\fP = \fIinteger\fP"
Maximum number of buckets to use during the Yoshimine sort.
The default is 199.

.IP "\fBMOORDER =\fP \fIinteger_vector\fP"
This specifies a molecular orbital reordering vector.  It will only
be used if \fBREORDER = YES\fP.  This vector contains first the
ordering for the orbitals in the first irreducible representation
and then the second and so on.  The first orbital of each
irreducible representation is numbered 1.
There is no default.  This reordering affects the SCF coefficient matrix
BEFORE the transformation; the post-transform order is given by a 
different array.

.IP "\fBREORDER =\fP \fIboolean\fP"
The molecular orbitals will be reordered if this is true, in which
case, the MOORDER parameter must be present.
The default is false.  This has nothing to do with the reordering
done AFTER the transformation (to a more convenient order for correlated
procedures).

.IP "\fBPRINT_MOS\fP = \fIboolean\fP"
If TRUE, the SCF coefficient matrix is written to output.
The default is FALSE.

.IP "\fBPRINT_REORDER\fP = \fIboolean\fP"
If true prints reordering array which maps Pitzer-ordered orbitals
to correlated order.  This is not the same as the \fIMOORDER\fP array,
which has to do with reordering BEFORE the transformation.

.IP "\fBS_FILE\fP = \fIinteger\fP"
If USE_IWL=TRUE, this gives the file number for the overlap integrals.
The default is 35.

.IP "\fBT_FILE\fP = \fIinteger\fP"
If USE_IWL=TRUE, this gives the file number for the kinetic energy integrals.
The default is 36.

.IP "\fBV_FILE\fP = \fIinteger\fP"
If USE_IWL=TRUE, this gives the file number for the nuclear attraction
integrals. The default is 37.

.IP "\fBAO_TEI_FILE\fP = \fIinteger\fP"
This gives the file number for the SO two-electron integrals 
to be read in for transforming. 
The default is 33.

.IP "\fBJ_FILE\fP = \fIinteger\fP"
This gives the file number for the intermediate file containing
the half-transformed two-electron integrals.  The default
value is 91.

.IP "\fBKEEP_J\fP = \fIboolean\fP"
If this is true then the half-transformed integrals will not be deleted
when the transformation is complete.  The default is FALSE.

.IP "\fBM_FILE\fP = \fIinteger\fP"
This gives the file number for the intermediate file containing the fully
transformed two-electron integrals.  The default value is 72.

.IP "\fBFIRST_TMP_FILE\fP = \fIinteger\fP"
Gives the number of the first temp file to be used during
the Yoshimine sorts.  Default is 100.

.IP "\fBLAG_IN_FILE\fP = \fIinteger\fP"
This is the unit number for the MO Lagrangian which is to be 
read in during backtransformations.  It is expected that the 
Lagrangian is stored on disk in binary format in a matrix of 
dimensions (nmo - nfzv)*(nmo-nfzv).  The Lagrangian is symmetrized
and then backtransformed and written after the AO one-particle
density matrix in OPDM_OUT_FILE.

.IP "\fBOPDM_IN_FILE\fP = \fIinteger\fP"
This is the unit number for the MO one-particle density matrix to
be read in during backtransformations.  The one-pdm is in binary 
format and has dimensions nmo by nmo.

.IP "\fBOPDM_OUT_FILE\fP = \fIinteger\fP"
This is the unit number to which the AO one-particle density matrix 
will be written out.  Only the lower triangle is written.
The AO Lagrangian will be written just after the AO one-pdm, again
in lower-triangle format.

.IP "\fBPRESORT_FILE\fP = \fIinteger\fP"
This gives the file number for the intermediate file containing the 
presorted SO-basis two-electron integrals.  The default is 41.

.IP "\fBKEEP_PRESORT\fP = \fIboolean\fP"
If this is true then the presorted SO-basis two-electron integrals will not
be deleted when the transformation is complete.  The default is FALSE.

.IP "\fBSORTED_OEI_FILE\fP = \fIinteger\fP"
This gives the file number for the final, sorted one electron
integrals.  The default is 71.

.IP "\fBSORTED_TEI_FILE\fP = \fIinteger\fP"
This gives the file number for the final, sorted two electron
integrals.  The default is 72.

.IP "\fBTPDM_ADD_REF\fP = \fIboolean\fP"
If TRUE, then the program will automatically add the contributions
of the single determinant reference to the two-particle density
matrix.  The default is TRUE for \fIwfn\fP = QVCCD and FALSE
otherwise.

.IP "\fBTPDM_FILE\fP = \fIinteger\fP"
This gives the file number for the two-particle density matrix which
is to be back-transformed if BACKTRANS=TRUE.  The default is 77.

.IP "\fBTOLERANCE\fP = \fIinteger\fP"
This gives the exponent of the cutoff value for the elimination of
two-electron integrals from the list of those written to disk.  The default
is 14, giving a cutoff of 1e-14.

.IP "\fBPRINT_TE_INTEGRALS\fP = \fIboolean\fP"
If this is true then the fully-transformed two-electron integrals will
be written to 
.pN OUTPUT
The default is FALSE, and this should 
.I not
be set to TRUE for any but the smallest basis sets (e.g. fewer than 10
functions).

.IP "\fBPRINT_OE_INTEGRALS\fP = \fIboolean\fP"
If this is true then the fully-transformed one-electron integrals will be
written to 
.pN OUTPUT
The default is FALSE, and this should not be set
to true for any but very small basis sets (e.g. fewer than 20 functions).
