Dear users and developers
I'm writing a subroutine that will contain a few matrix-matrix multiplications
between the density matrix, the overlap matrix and other matrices of the same
form. I have a few questions about the format of the density matrix Dscf (and
the overlap matrix S).
1. Are these matrices stored in the compressed sparse row (csr) format? It
seems so from the arrays and pointers Dscf, list* and list*ptr. However, in the
reference J. Phys.: Condens. Matter 14 (2002) 2745-2779: Appendix D, the csr
format is not mentioned.
2. If the matrices are stored in the csr format the maximum number of nonzero
elements should be (number of orbitals)^2. But for a molecular h_2 system with
10 orbitals the Dscf array and the list array contains 145 elements. What is
the additional information?
3. Can I find a routine for doing these matrix-matrix multiplications somewhere
in the code?
Thank you for your time!
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Anders Odell
Materialvetenskap (MSE)
Brinellvägen 23
KTH
100 44 Stockholm
phone: +46 (0)8 790 8832
+46 (0)708 866324
