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.if '\\$1'GDBG' .ds Tx "Games, Demos & Other Pursuits
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.if '\\$1'CHANGE' .ds Tx "SunOS 4.1 Release Manual
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.if '\\$1'SBDK' .ds Tx "SBus Developer's Kit
188
.if '\\$1'WDDS' .ds Tx "Writing Device Drivers for the SBus
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.if '\\$1'FPOINT' .ds Tx "Floating-Point Programmer's Guide
190
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205
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383
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385
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389
.ds ]W Psi Release 2.0
391
.\" This is used to ignore blanks on a line
392
.\" Its purpose is to make the troff input look prettier.
398
.de sL \" .sL: start an optional list
400
.LP \" This resets some things, apparently
405
.de eL \" .eL: end an optional list under heading $1
408
.\" The number 40 on the following line must be change if sL or eL are changed
410
.\"SH \\$1 -- \\n(dn \" Use this line for debugging
418
.\" The input skip string, used to space headings.
419
.ds sS \0\0\0\0\0\0\0
421
.\" Input Section Header
446
.\" Input Option Value
448
.IP "\\*(sS\\*(sS\\$1" 21
456
.if !'\\*(OS'CMS' .ig eC
458
.\" End Advanced with .eC
462
.if !'\\*(OS'UNIX' .ig eU
464
.\" End Advanced with .eU
468
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470
.\" End Advanced with .eA
474
.if !'\\*(Lv'' .ig eB
476
.\" End Beginner with .eB
479
.de pN \" .pN: convert a generic file name to a specific name
483
. if '\\$1'OUTPUT' .ds pO \" Unix only
484
. if '\\$1'BASIS' .ds pO BASIS DATA
485
. if '\\$1'PBASIS' .ds pO PBASIS DATA
486
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487
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488
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489
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490
. if !'\\*(pO'' \\$3\\*(pO\\$2
494
. if '\\$1'INPUT' .ds pO input.dat
495
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496
. if '\\$1'CONTOUR' .ds pO contour.ps
497
. if '\\$1'CMO' .ds pO cmo.dat
498
. if '\\$1'BASIS' .ds pO basis.dat
499
. if '\\$1'PBASIS' .ds pO pbasis.dat
500
. if '\\$1'RESUL1' .ds pO resul1.dat
501
. if '\\$1'RESUL2' .ds pO resul2.dat
502
. if '\\$1'RESUL3' .ds pO \" CMS only
503
. if '\\$1'SLOFILE' .ds pO \" CMS only
504
. if '\\$1'INTDERO' .ds pO \" CMS only
505
. if '\\$1'MAKEFT' .ds pO resul3.dat
506
. if '\\$1'INTDER1' .ds pO intder1.dat
507
. if '\\$1'INTDIFO' .ds pO intdifo.dat
508
. if '\\$1'IDER' .ds pO ider.dat
509
. if '\\$1'OPDM48' .ds pO file51.dat
510
. if '\\$1'HVIB_IN' .ds pO file15.dat
511
. if '\\$1'HVIB_OUT' .ds pO file16.dat
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. if '\\$1'FILE12A' .ds pO file12a.dat
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. if '\\$1'FILE16A' .ds pO file16a.dat
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. if '\\$1'FILE21A' .ds pO file21a.dat
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. if '\\$1'FILE11' .ds pO file11.dat
516
. if '\\$1'FILE12' .ds pO file12.dat
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. if '\\$1'FILE13' .ds pO file13.dat
518
. if '\\$1'FILE14' .ds pO file14.dat
519
. if '\\$1'TOTAL15' .ds pO total15.dat
520
. if '\\$1'TOTAL20' .ds pO total20.dat
521
. if '\\$1'FILE15' .ds pO file15.dat
522
. if '\\$1'FILE16' .ds pO file16.dat
523
. if '\\$1'FILE17' .ds pO file17.dat
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. if '\\$1'FILE18' .ds pO file18.dat
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. if '\\$1'FILE19' .ds pO file19.dat
526
. if '\\$1'FILE20' .ds pO file20.dat
527
. if '\\$1'FILE21' .ds pO file21.dat
528
. if '\\$1'FILE22' .ds pO file22.dat
529
. if '\\$1'FILE23' .ds pO file23.dat
530
. if '\\$1'FILE24' .ds pO file24.dat
531
. if '\\$1'FILE25' .ds pO file25.dat
532
. if '\\$1'FILE91A' .ds pO file91a.dat
533
. if '\\$1'FILE92A' .ds pO file92a.dat
534
. if '\\$1'CHECK' .ds pO tape3.dat
535
. if '\\$1'OUTPUT' .ds pO output.dat\" Unix only
536
. if '\\$1'FILE6' .ds pO \" CMS only
537
. if '\\$1'BMAT' .ds pO input.dat
538
. if '\\$1'INTCO' .ds pO intco.dat
539
. if '\\$1'GEOM' .ds pO geom.dat
540
. if '\\$1'FCONST' .ds pO fconst.dat
541
. if !'\\*(pO'' \\$3\\*(pO\\$2
543
.. \" End of .pN macro definition
545
.TH transqt 1 "21 March, 1995" "\*(]W" "\*(]D"
547
transqt \- transforms one and two electron integrals over symmetry
548
orbitals into integrals over molecular orbitals.
553
reads molecular orbital coefficients from
555
and uses them to transform the one and two electron integrals
564
to integrals over molecular orbitals. No integrals involving frozen
565
occupied and unoccupied orbitals (as determined from user input) are
566
transformed. As a consequence, the program must be re-run whenever the
567
user-input frozen orbital arrays are changed. The program uses a
568
straightforward four single-index transformation algorithm, modified to use
569
matrix multiplications for each quarter-transform. Additionally,
570
restricted transformations have been implemented when an MP2 or MP2-R12/A energy is
571
desired. Further, the program is capable of backtransforming the
572
Lagrangian and one- and two-particle density matrices from correlated
573
calculations. This assumes that the terms involving core orbitals are
574
present, but those involving frozen virtual orbitals are not.
578
General integral transformation methods:
580
S. Wilson, "Four-Index Transformations," in Methods in Computationsl
581
Chemistry, Vol. 1, S. Wilson, ed., Plenum Press, 1987.
585
C. D. Sherrill, "Computational Algorithms for Large-Scale Full and
586
Multi-Reference Configuration Interaction Wavefunctions", Ph.D.
587
Dissertation, University of Georgia, 1996.
600
.pN FILE71 " (one-electron integrals)"
601
.pN FILE72 " (two-electron integrals)"
602
.eL "FILES GENERATED"
606
The following command-line options are available:
608
This gives the same result as \fBPRINT=0\fP.
611
This runs a back-transformation and has the same effect as
612
\fBBACKTRANS=TRUE\fP.
614
.IP "\fI-mp2r12a type\fP"
615
This tells TRANSQT to transform non-standard two-electron integrals
616
required in MP2-R12/A calculations. Program CR12INTS must be run prior to
618
\fItype\fP should take values from 0 to 2,
619
where 0 refers to regular ERIs and one-electron integrals,
620
1 - to two-electron integrals over the r12 operator, and 2 to
621
two-electron integrals over the [r12,T1] operator.
622
Thus, to obtain a complete set of integrals TRANSQT needs to be run
626
Additional input is read from the file
628
The following keywords are valid:
630
.IP "\fBBACKTRANS\fP = \fIboolean\fP"
631
This is set to TRUE for a back-transformation of the Lagrangian and
632
the one- and two-particle density matrices from the MO basis to the
633
AO basis. It is assumed that these quantities are given in terms
634
of the correlated orbital order. TRANSQT will rearrange them into
635
the Pitzer order but with frozen virtuals at the top (this occurs
636
during the pre-sort for the two-pdm).
638
.IP "\fBCHECK_C_ORTHONORM\fP = \fIboolean\fP"
639
If TRUE, then check the orthonormality of the SCF coefficient matrix.
641
.IP "\fBMEMORY\fP = (\fIreal\fP MB)"
642
Gives the amount of core memory to be used, in megabytes.
644
.IP "\fBWFN\fP = \fIstring\fP"
645
This is the type of wavefunction ultimately desired. If the value
646
is set to MP2, then only a restricted transformation which produces
647
integrals necessary for the evaluation of the MP2 energy is performed.
648
Otherwise, a full transformation is carried out. The default is CCSD.
650
.IP "\fBPRINT\fP = \fIinteger\fP"
651
Determines the verbosity of the printing information. A
652
print value of 0 gives minimal information, while 5 gives
653
debugging information (do NOT use print levels
654
above 3 for more than 20 basis functions). The default is 0.
656
.IP "\fBFROZEN_DOCC\fP = \fIinteger_vector\fP"
657
Array giving the number of doubly occupied orbitals to be
658
frozen per irreducible representation, using Cotton
659
ordering. The default is a zero array.
661
.IP "\fBFROZEN_UOCC\fP = \fIinteger_vector\fP"
662
Array giving the number of virtual molecular orbitals
663
per irrep to be deleted from the transformed integrals.
664
The default is a zero array.
666
.IP "\fBDELETE_AO\fP = \fIboolean\fP"
667
If TRUE, then the AO integrals will be deleted after the
668
transformation. The default is TRUE.
670
.IP "\fBDELETE_TPDM\fP = \fIboolean\fP"
671
If TRUE, then the MO-basis two-particle density matrix will be
672
deleted after a back-transformation. The default is TRUE.
674
.IP "\fBFREEZE_CORE\fP = \fIboolean\fP"
675
If this is true then the transformed one- and two-electron integrals involving
676
frozen core orbitals will not be obtained or written out. The
677
transformed one-electron integrals will incorporate the effects of
678
the frozen electrons (i.e. the one-electron operator h(i) will become
679
the frozen core operator h'(i)), and the frozen core energy will
680
be obtained (it is written out as the first word of the one-electron
681
integral output file). If
682
\fBFREEZE_CORE\fP is false, then the frozen core orbitals will be
683
included in the transformation, and the frozen core energy will be
686
.IP "\fBMAX_BUCKETS\fP = \fIinteger\fP"
687
Maximum number of buckets to use during the Yoshimine sort.
690
.IP "\fBMOORDER =\fP \fIinteger_vector\fP"
691
This specifies a molecular orbital reordering vector. It will only
692
be used if \fBREORDER = YES\fP. This vector contains first the
693
ordering for the orbitals in the first irreducible representation
694
and then the second and so on. The first orbital of each
695
irreducible representation is numbered 1.
696
There is no default. This reordering affects the SCF coefficient matrix
697
BEFORE the transformation; the post-transform order is given by a
700
.IP "\fBREORDER =\fP \fIboolean\fP"
701
The molecular orbitals will be reordered if this is true, in which
702
case, the MOORDER parameter must be present.
703
The default is false. This has nothing to do with the reordering
704
done AFTER the transformation (to a more convenient order for correlated
707
.IP "\fBPRINT_MOS\fP = \fIboolean\fP"
708
If TRUE, the SCF coefficient matrix is written to output.
709
The default is FALSE.
711
.IP "\fBPRINT_REORDER\fP = \fIboolean\fP"
712
If true prints reordering array which maps Pitzer-ordered orbitals
713
to correlated order. This is not the same as the \fIMOORDER\fP array,
714
which has to do with reordering BEFORE the transformation.
716
.IP "\fBS_FILE\fP = \fIinteger\fP"
717
If USE_IWL=TRUE, this gives the file number for the overlap integrals.
720
.IP "\fBT_FILE\fP = \fIinteger\fP"
721
If USE_IWL=TRUE, this gives the file number for the kinetic energy integrals.
724
.IP "\fBV_FILE\fP = \fIinteger\fP"
725
If USE_IWL=TRUE, this gives the file number for the nuclear attraction
726
integrals. The default is 37.
728
.IP "\fBAO_TEI_FILE\fP = \fIinteger\fP"
729
This gives the file number for the SO two-electron integrals
730
to be read in for transforming.
733
.IP "\fBJ_FILE\fP = \fIinteger\fP"
734
This gives the file number for the intermediate file containing
735
the half-transformed two-electron integrals. The default
738
.IP "\fBKEEP_J\fP = \fIboolean\fP"
739
If this is true then the half-transformed integrals will not be deleted
740
when the transformation is complete. The default is FALSE.
742
.IP "\fBM_FILE\fP = \fIinteger\fP"
743
This gives the file number for the intermediate file containing the fully
744
transformed two-electron integrals. The default value is 72.
746
.IP "\fBFIRST_TMP_FILE\fP = \fIinteger\fP"
747
Gives the number of the first temp file to be used during
748
the Yoshimine sorts. Default is 100.
750
.IP "\fBLAG_IN_FILE\fP = \fIinteger\fP"
751
This is the unit number for the MO Lagrangian which is to be
752
read in during backtransformations. It is expected that the
753
Lagrangian is stored on disk in binary format in a matrix of
754
dimensions (nmo - nfzv)*(nmo-nfzv). The Lagrangian is symmetrized
755
and then backtransformed and written after the AO one-particle
756
density matrix in OPDM_OUT_FILE.
758
.IP "\fBOPDM_IN_FILE\fP = \fIinteger\fP"
759
This is the unit number for the MO one-particle density matrix to
760
be read in during backtransformations. The one-pdm is in binary
761
format and has dimensions nmo by nmo.
763
.IP "\fBOPDM_OUT_FILE\fP = \fIinteger\fP"
764
This is the unit number to which the AO one-particle density matrix
765
will be written out. Only the lower triangle is written.
766
The AO Lagrangian will be written just after the AO one-pdm, again
767
in lower-triangle format.
769
.IP "\fBPRESORT_FILE\fP = \fIinteger\fP"
770
This gives the file number for the intermediate file containing the
771
presorted SO-basis two-electron integrals. The default is 41.
773
.IP "\fBKEEP_PRESORT\fP = \fIboolean\fP"
774
If this is true then the presorted SO-basis two-electron integrals will not
775
be deleted when the transformation is complete. The default is FALSE.
777
.IP "\fBSORTED_OEI_FILE\fP = \fIinteger\fP"
778
This gives the file number for the final, sorted one electron
779
integrals. The default is 71.
781
.IP "\fBSORTED_TEI_FILE\fP = \fIinteger\fP"
782
This gives the file number for the final, sorted two electron
783
integrals. The default is 72.
785
.IP "\fBTPDM_ADD_REF\fP = \fIboolean\fP"
786
If TRUE, then the program will automatically add the contributions
787
of the single determinant reference to the two-particle density
788
matrix. The default is TRUE for \fIwfn\fP = QVCCD and FALSE
791
.IP "\fBTPDM_FILE\fP = \fIinteger\fP"
792
This gives the file number for the two-particle density matrix which
793
is to be back-transformed if BACKTRANS=TRUE. The default is 77.
795
.IP "\fBTOLERANCE\fP = \fIinteger\fP"
796
This gives the exponent of the cutoff value for the elimination of
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two-electron integrals from the list of those written to disk. The default
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is 14, giving a cutoff of 1e-14.
800
.IP "\fBPRINT_TE_INTEGRALS\fP = \fIboolean\fP"
801
If this is true then the fully-transformed two-electron integrals will
804
The default is FALSE, and this should
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be set to TRUE for any but the smallest basis sets (e.g. fewer than 10
809
.IP "\fBPRINT_OE_INTEGRALS\fP = \fIboolean\fP"
810
If this is true then the fully-transformed one-electron integrals will be
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The default is FALSE, and this should not be set
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to true for any but very small basis sets (e.g. fewer than 20 functions).
added
removed
src/bin/transqt/transqt.1
