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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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MCSCF Density Matrices #217

Closed Jyotirmoyray closed 3 years ago

Jyotirmoyray commented 3 years ago

Hello, Can you please tell how can I extract MCSCF density matrices from BAGEL? Actually I want transition density matrix to print. Is it possible to extract these information?

shiozaki commented 3 years ago

I don't think you can do that without editing the code. Insert here: https://github.com/qsimulate-open/bagel/blob/master/src/multi/casscf/cassecond.cc#L164 write the following code (if you are interested in the transition density matrix between state 0 (ground state) and state 1:

fci_->compute_rdm12(0, 1);
fci_->rdm1(0, 1)->print(thresh);
fci_->rdm2(0, 1)->print(thresh);

you need to set threshold (double). If you want to printout everything, just use some negative number.

Jyotirmoyray commented 3 years ago

Thank you sir for your reply. I will try this then I will inform you.

Jyotirmoyray commented 3 years ago

Sir, I am little bit confused. Looking at the code I realized that "thresh()" is a function. So do I need to write "thresh()" instead of "thresh" ? I am fortran guy, c++ is too difficult for me. And I didn't understand where to set threshold(double) and which variable I need to make negative.

shiozaki commented 3 years ago

Unfortunately, I cannot do further assistance as I am no longer in academia. I suggest that you should do some trials-and-errors or seek help from your colleagues. I will close this issue.