Normal mode vectors are not accessible via Python API

[raimis]

Optimize and compute vibrational frequencies of a molecule:

# test.py
import psi4

print(psi4.__version__)

psi4.geometry('H -0.4 0 0\nH 0.4 0 0')
psi4.opt('HF/3-21G')
_, wfn = psi4.freq('HF/3-21G', return_wfn=True)

print(wfn.hessian().to_array())
print(wfn.frequencies().to_array())
print(wfn.normalmodes())

The hessian matrix and frequencies are in Wafefucntion object, as expected, but the normal mode vectors are missing, i.e. wfn.normalmodes() return None.

$ python test.py 
1.2a1.dev781

... skipped ...

[[ 4.13907957e-01 -1.38565530e-17 -9.84797134e-18 -4.13907957e-01
   1.38565530e-17  9.84797134e-18]
 [-1.38565530e-17 -7.17030485e-05  5.29623161e-18  1.38565530e-17
   7.17030485e-05 -5.29623161e-18]
 [-9.84797134e-18  5.29623161e-18 -7.17030485e-05  9.84797134e-18
  -5.29623161e-18  7.17030485e-05]
 [-4.13907957e-01  1.38565530e-17  9.84797134e-18  4.13907957e-01
  -1.38565530e-17 -9.84797134e-18]
 [ 1.38565530e-17  7.17030485e-05 -5.29623161e-18 -1.38565530e-17
  -7.17030485e-05  5.29623161e-18]
 [ 9.84797134e-18 -5.29623161e-18  7.17030485e-05 -9.84797134e-18
   5.29623161e-18 -7.17030485e-05]]
[4658.84858151]
None

[loriab]

They will be when pyvib2 branch PR goes in.

…

Sent from my iPhone

On Mar 19, 2018, at 6:10 AM, Raimondas Galvelis ***@***.***> wrote: Optimize and compute vibrational frequencies of a molecule: # test.py import psi4 print(psi4.__version__) psi4.geometry('H -0.4 0 0\nH 0.4 0 0') psi4.opt('HF/3-21G') _, wfn = psi4.freq('HF/3-21G', return_wfn=True) print(wfn.hessian().to_array()) print(wfn.frequencies().to_array()) print(wfn.normalmodes()) The hessian matrix and frequencies are in Wafefucntion object, as expected, but the normal mode vectors are missing, i.e. wfn.normalmodes() return None. $ python test.py 1.2a1.dev781 ... skipped ... [[ 4.13907957e-01 -1.38565530e-17 -9.84797134e-18 -4.13907957e-01 1.38565530e-17 9.84797134e-18] [-1.38565530e-17 -7.17030485e-05 5.29623161e-18 1.38565530e-17 7.17030485e-05 -5.29623161e-18] [-9.84797134e-18 5.29623161e-18 -7.17030485e-05 9.84797134e-18 -5.29623161e-18 7.17030485e-05] [-4.13907957e-01 1.38565530e-17 9.84797134e-18 4.13907957e-01 -1.38565530e-17 -9.84797134e-18] [ 1.38565530e-17 7.17030485e-05 -5.29623161e-18 -1.38565530e-17 -7.17030485e-05 5.29623161e-18] [ 9.84797134e-18 -5.29623161e-18 7.17030485e-05 -9.84797134e-18 5.29623161e-18 -7.17030485e-05]] [4658.84858151] None — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub, or mute the thread.

[raimis]

OK! So it will be fixed by #834.