Printing sigma tensors from cceom

1

Hi,
I want to print single and double sigma tensors from cceom module using libdpd. How can i print this term for each root?

Best regards.

2

Is this a question about where in the code, or how to print it?

There are file2_print and file4_print` functions to print 2/4 index matrices.
Usage example can be found e.g here:

Not sure where exactly the quantities are you need.

3

Thank you so much for your quick response. This example will be very useful. Does this line look like as follows? Otherwise I get many errors during compilation. I hope this is true.

global_dpd_->file2_init(&CME, PSIF_EOM_CME, C_irr, 0, 1, lbl);
global_dpd_->file2_print(&CME, “outfile”);

4

I think these two lines look fine, depending on where you’ve put them in the code and the assignments of variables such as lbl. Are you having compilation problems?

5

You may have figured this out already from looking at the code, but this may help. The C’s are the right-hand subspace basis vectors in the Davidson algorithm, so the current right-hand eigenvector approximation(s) is/are R_i = alpha_ij * C_j. The S’s are the sigma vectors (Hbar.C). Following a “collapse” or reduction of the subspace to the minimum number of vectors (I think default is 2*the number of roots sought, the C’s are the current approximation of the R’s. Such a collapse is also of course done upon convergence.

You can see for RHF, there is only (SIA, SIjAb), for ROHF/UHF you get all the spin cases.

6

Thank you so much. I guess the previous version (suggested by mr. hokru) is fine when inside the preproccessors. I just wanted to print the sigma tensors as I don’t need the whole eom_debug mod. I don’t have any compilation problems when I use these two lines. Thank you very much for your interest.

Best regards.

7

I only pointed to an example of how to print a matrix. You need to find the one you want.