MOLPRO

56 MATRIX OPERATIONS 381
code may be one of the following:
LOAD
SAVE
ADD
TRACE
MULT
TRAN
DMO
NATORB
DIAG
OPRD
DENS
FOCK
COUL
EXCH
PRINT
PRID
PRIO
ELEM
READ
WRITE
SET
ADDVEC
Loads a matrix from a file
Saves a matrix to a file
Adds matrices
Forms the trace of a matrix or of the product of two matrices
Multiplies two matrices
Transforms a matrix
Transforms density into MO basis
Computes natural orbitals
Diagonalizes a matrix
Forms an outer product of two vectors
Forms a closed-shell density matrix
Computes a closed-shell fock matrix
Computes a coulomb operator
Computes an exchange operator
Prints a matrix
Prints diagonal elements of a matrix
Prints orbitals
Assigns a matrix element to a variable
Reads a square matrix from input
Writes a square matrix to a file
Assigns a value to a variable
Adds a multiple of a column of one matrix to a column of a second
matrix
Note that the file name appearing in above commands is converted to lower case on unix machines.
See the following subsections for explanations.
56.1 Calling the matrix facility (MATROP)
The program is called by the input card MATROP without further specifications.
MATROP
It can be followed by the following commands in any order, with the restriction that a maximum
of 50 matrices can be handled. The first entry in each command line is a command keyword,
followed by the name of the result matrix. If the specified result matrix result already exists, it
is overwritten, otherwise a new matrix is created. All matrices needed in the operations must
must have been loaded or defined before, unless otherwise stated.
If a backquote (‘) is appended to a name, the matrix is transposed.