MOLPRO

56 MATRIX OPERATIONS 386
56.14 Forming a closed-shell density matrix (DENS)
DENS,density,orbitals,iocc 1 , iocc 2 ...
Forms a closed-shell density matrix density from the given orbitals. The number of occupied
orbitals in each symmetry i must be provided in iocc i .
56.15 Computing a fock matrix (FOCK)
FOCK,f,d
computes a closed shell fock matrix using density d. The result is stored in f.
56.16 Computing a coulomb operator (COUL)
COUL,J,d
computes a coulomb operator J(d) using density d.
56.17 Computing an exchange operator (EXCH)
EXCH,K,d
computes an exchange operator K(d) using density d.
56.18 Printing matrices (PRINT)
PRINT,name,[ncol(1), ncol(2),. . . ]
prints matrix name. ncol(isym) is the number of columns to be printed for row symmetry isym
(if not given, all columns are printed). For printing orbitals one can also use ORB.
56.19 Printing diagonal elements of a matrix (PRID)
PRID,name prints the diagonal elements of matrix name.
56.20 Printing orbitals (PRIO)
PRIO,name,n 1 ,n 2 ,n 3 ,...,n 8
prints orbitals name. The first n i orbitals are printed in symmetry i. If n i = 0, all orbitals of that
symmetry are printed.
56.21 Assigning matrix elements to a variable (ELEM)
ELEM,name,matrix, col,row
assigns elements (col,row) of matrix to variable name. col and row must be given in the form
number.isym, where number is the row or column number in symmetry isym. The product of the
row and column symmetries must agree with the matrix symmetry.