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65 MATRIX OPERATIONS

MATROP;

MATROP performs simple matrix manipulations for matrices whose dimensions are those of the one particle basis set. To do so, first required matrices are loaded into memory using the LOAD command. To each matrix an internal name (an arbitrary user defined string) is assigned, by which it is referenced in further commands. After performing operations, the resulting matrices can be saved to a dump record using the SAVE directive. Numbers, e.g. traces or individual matrix elements, can be saved in variables.

code may be one of the following:

LOAD
Loads a matrix from a file
SAVE
Saves a matrix to a file
ADD
Adds matrices
TRACE
Forms the trace of a matrix or of the product of two matrices
MULT
Multiplies two matrices
TRAN
Transforms a matrix
DMO
Transforms density into MO basis
NATORB
Computes natural orbitals
DIAG
Diagonalizes a matrix
OPRD
Forms an outer product of two vectors
DENS
Forms a closed-shell density matrix
FOCK
Computes a closed-shell fock matrix
COUL
Computes a coulomb operator
EXCH
Computes an exchange operator
PRINT
Prints a matrix
PRID
Prints diagonal elements of a matrix
PRIO
Prints orbitals
PRIC
Prints the transpose of a matrix in scientific notation
ELEM
Assigns a matrix element to a variable
READ
Reads a square matrix from input
WRITE
Writes a square matrix to a file
SET
Assigns a value to a variable
ADDVEC
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.



Subsections

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