Psi4/numpy + pcm stuck in Molecular Quadrature

[stephen.dale]

I would like to run pcm calculations within the psi4/numpy framework. I have looked at the example provided in the python tests (psi4/test_addons.py at master · psi4/psi4 · GitHub), and can run a pcm calculation inside the psi4 framework, but cannot make the leap myself in psi4/numpy.

Here is the file I would like to run:

import psi4
import matplotlib.pyplot as plt
import numpy as np

NH3 = psi4.geometry("""
symmetry c1
N     -0.0000000001    -0.1040380466      0.0000000000
H     -0.9015844116     0.4818470201     -1.5615900098
H     -0.9015844116     0.4818470201      1.5615900098
H      1.8031688251     0.4818470204      0.0000000000
units bohr
""")

psi4.set_options({
  'basis': 'STO-3G',
  'scf_type': 'pk',
  'pcm': True,
  'pcm_scf_type': 'total',
})

pcm_string = """
   Units = Angstrom
   Medium {
   SolverType = IEFPCM
   Solvent = Water
   }
   Cavity {
   RadiiSet = UFF
   Type = GePol
   Scaling = False
   Area = 0.3
   Mode = Implicit
   }
"""

psi4.energy('blyp/3-21G', return_wfn=True)

which gets stuck at:

 ...
   => Molecular Quadrature <=

    Radial Scheme          =       TREUTLER
    Pruning Scheme         =           NONE
    Nuclear Scheme         =       TREUTLER

    BS radius alpha        =              1
    Pruning alpha          =              1
    Radial Points          =             75
    Spherical Points       =            302
    Total Points           =          87384
    Total Blocks           =            704
    Max Points             =            255
    Max Functions          =             15
    Weights Tolerance      =       1.00E-15

I have an equivalent inputfile for the regular psi4 framework that successfully completes, so what am I doing wrong in python?

Any help would be appreciated.

[hokru]

Hi,

you forgot to include
psi4.pcm_helper(pcm_string)
from the example. It is needed to set the PCM parameters.
The program stopped trying to get PCM inputs (this should be handled better)

[stephen.dale]

@hokru

psi4.pcm_helper(pcm_string)

That’s exactly what the problem was. Thank you!