Problems with psi4 Vectors

1

Dear Psi4-Team,

I’m playing around with the Python capability of Psi4. Currently I’m trying to ride an HF code, following the tutorial on David Sherrill’s Homepage (http://vergil.chemistry.gatech.edu/resources/programming/hf-project.pdf). However, the script crashes whenever I try to build a Vector, e.g.:

U = Matrix(nbf, nbf)
sEV = Vector(nbf)
S.diagonalize(U, sEV, DiagonalizeOrder.Ascending)

leads to the error

An error has occurred python-side. Traceback (most recent call last):

File “”, line 144, in

File “”, line 57, in copt2

TypeError: ‘Vector’ object is not callable

Matrix operations seem to work without problems. Has anyone seen something like this before?

Best regards,

Johannes

2

This works fine for me. It sounds like you redefined “Vector” somewhere from the error message. Without the full input I cannot help you further.

3

Thanks for running the code! You are right, the error is not in the portion of the code that I posted. As it turns out I was trying to use values from the vector with the syntax:

value = sEV(i)

instead of doing

value = sEV.get(i)

So that’s where the error message came from. Thanks for your help!