Hello to all Psi4 users and authors,
I am rather new to Psi4, and I like the interface! I am trying to use it to calculate electronic density matrices (transition and for individual states) and electronic dipole moment matrices (transition and for individual states) for a CASSCF calculation. I intend to use these for comparison with a custom code that I am modifying, which calculates the same quantities.
The input I am using is as follows:
molecule hehp1 {
H 0.0 0.0 -0.386
He 0.0 0.0 0.386
1 1
symmetry c1
}
set {
scf_type out_of_core
basis STO-3G
reference rhf
print 5
frozen_docc [0]
active [2]
frozen_uocc [0]
mcscf_type ao
num_roots R
opdm true
tdm true
dipmom true
}
cas_e, wfn = energy("casscf", return_wfn=True)
#fci_e, wfn = energy("fci", return_wfn=True)
opdm_a = wfn.get_opdm(N, M, "A", True)
dm = opdm_a.to_array()
#print('density matrix(S', N, ', S', M, '):\n', dm)
My values for R
, N
, M
are 3
, (b/w 0
and 2
), and (b/w 0
and 2
), respectively.
I have a few questions about this calculation:
-
The above works for
N=0
and any value ofM
up to(R-1)
. A GitHub issue thread tells me it should work for other values ofN
up to(R-1)
as well, but it doesn’t. Why does it not work for the above input, and is there a solution to get it to work? For more information, running the above input gives me the following error (even with thefci
method):
Traceback (most recent call last):
File "/path/to/psi4conda/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 39, in <module>
Fatal Error: CIWavefunction::get_opdm: Requested OPDM was not formed!
Error occurred in file: /path/to/scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/detci/ciwave.cc on line: 359
-
How do I access the dipole moment matrices (transition as well as individual state ones, between and of all the
R
states), so I can print them out/save in numpy data files? -
Is there a way to print these matrices in the AO basis?
-
How do I access the CI vectors of all the
R
roots (also to print out/save as numpy data files)?
Thank you for your patience with this post, and any help is greatly appreciated!
Karnamohit
P.S.: Here is a list of some of the topic threads and manual pages I consulted before I decided to create this topic (for help in any future searches):
-
manual pages: properties,
detci
module, sample inputs (GitHub),CIWavefunction
class, CI method, general input,Wavefunction
class, Psithon functions,psi4
executable -
topic threads: extracting one-particle density matrices, accessing density matrices, CI transition dipole moments, transition dipole moments b/w excited states, extracting CI vectors and # determinants (full CI)