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?