8 Utilities to read and write one-electron operators

All one-electron operators (except S and H0) are stored in record 1700 on file 1. Information about operators which have already been computed for the current basis and geometry is kept in COMMON/OPINFO/. For each operator, the component name, symmetry, parity, center, origin, length, and offset in the record is stored. If a new operator is requested by subroutine READ_OP, it is automatically made. Operators are either specified by generic names, e.g. DM for all dipole moment operators, or component names for each component, e.g. DMX, DMY, DMZ. See subroutine NAM_OP for all generic and component names currently supported.

Most important for programmers are the following subroutines:

SUBROUTINE EXPEC_INP

reads input on EXPEC or TRAN cards.

SUBROUTINE EXPEC1

evaluates and prints expectation values for the operators read by SUBROUTINE EXPEC_INP.

SUBROUTINE NAM_OP

returns number of components and names for given generic name.

SUBROUTINE READ_OP

reads an operator or makes it.