User-supplied routines

These notes describe certain user-supplied routines in MOLPRO.



SKMDLC integral interface

Usage: USER;SKMDLC

The current version of the SKMDLC interface from MOLPRO to SK1 always generates two-electron integrals in the symmetry orbital basis.

IUNIT,file1,file2
See also SKIP. Specifies that one- and two-electron integrals are to be read from MOLPRO files file1 and file2, respectively. The default values are file1=file2=1. If the value of file1 is negative, one-electron integrals are not processed. If the value of file2 is negative, two-electron integrals are not processed.

IOREF,ioref1,ioref2
See also SKIP. Specifies the channels to be used for writing one- and two-electron integrals as ioref1 and ioref2, respectively. The default values are ioref1=21 and ioref2=22.

NOSORT
This option is not currently available. Process unsorted two-electron integrals. The default is to process sorted two-electron integrals.

INTAO,intao1,iwrite3
Specifies the channel to be used for writing one-electron integrals in the AO basis set, if the AO-SO transformation matrix is square. The default value, intao1=0, implies no processing. It is necessary to have processed first the one-electron integrals in the SO basis. iwrite3 has the same meaning here as it does in CASVB;SERVICE.

SKIP[,iskip]
Specifies that two-electron integrals are not to be processed. This is equivalent to ioref2.le.0 (see IOREF) or file2.le.0 (see IUNIT). Additionally, if the optional parameter iskip is greater than zero, then no dipole integrals are processed.

CIO
Toggles on/off the C versions of tread/twrite etc.



MOSCOW plotting interface

Usage: CASVB;MOSCOW

The program generates a a MOSCOW input deck.

All of the facilities previously accessed via the USER keyword MOSCOW are now available inside the CASVB module, using the keyword MOSCOW. The old keywords will still work, and so it is not necessary to update old job decks: the program will automatically make appropriate calls to CASVB routines.



Vector retrieval program

Usage: CASVB;SERVICE

All of the facilities previously accessed via the USER keyword AMXDLC are now available inside the CASVB module, using the keyword SERVICE. The old keywords will still work, and so it is not necessary to update old job decks: the program will automatically make appropriate calls to CASVB routines.

START,record.file
Coefficients are read from record.file - the default value is 2100.2.

WRITE,iwrite1,iwrite2, iwrite3
Vectors in the symmetry orbital basis are written to channel iabs(iwrite1). The default action is to write these vectors to the standard output. If iwrite1 is negative, then the vectors are written to a binary file as a single record. iwrite2 is analogous to iwrite1 but applies to vectors in the AO basis; it can only be used if the AO-SO transformation matrix is square. iwrite3 relates to the AO-SO transformation matrix (i.e. SOs in the AO basis); the same information is available via USER;SKMDLC.

SPECIAL,idim1,idim2,idim3,idim4
If present, this keyword must come last in the input. The program attempts to retrieve from record.file a vector of length idim1*idim2+idim3 (after a skip of idim4). This vector is then written according to the setting of iwrite1.