tool to generate psi4 fchk files for many methods

fchk_tester.py

# test FCHK file format
import numpy as np
import psi4
import re
from ast import literal_eval
import sys

flag=''

#
#
np.set_printoptions(precision=12)
psi4.core.IOManager.shared_object().set_default_path('/Users/kruse/scratch/PSI4/FCHK')

def run_psi4fchk(geom,method,ref):
  m_string=f"{flag}-{ref}-{method}"
  psi4.set_options({'reference':ref})
  print(f"user method: {m_string}")
  psi4.set_options({'reference':ref})
  print(ref)
  e, wfn = psi4.gradient(method, return_wfn=True,mol=geom)
  ret = psi4.driver.fchk(wfn, m_string+'.fchk',debug=True)
  if ret is not None:
     print('FCHK energy var:',ret["detected energy"],'label:',ret["selected label"])
  psi4.core.clean()
  print("---")
  return 0


def run_test(m,skip=[]):
  psi4.activate(geom_rhf)
  run_psi4fchk(geom_rhf,m.upper(),ref='RHF')
  if m in skip[:]: return
  psi4.activate(geom_uhf)
  run_psi4fchk(geom_uhf,m.upper(),ref='UHF')
  return 0


psi4.set_output_file("output.dat", False)
geom_uhf = psi4.geometry("""
0 3
O  0.0 0.0 0.0
O 0.0 0.0 1.1
""")
geom_rhf = psi4.geometry("""
0 1
O
H 1 1.0
H 1 1.0 2 104.5
""")

psi4.set_options({
  "BASIS": "pcseg-1",
  })

psi4.set_memory('1 GiB')

psi4.set_options({
  "SCF_TYPE": "DF",
  "dct_type":"DF",
  "cc_type":"df",
  "df_basis_scf":"def2-universal-jkfit",
  "df_basis_dct":"def2-svp-ri",
  'mp2_type':'df',
  'mp_type':'df',
  })


flag='DFMP2'
# DF correlated
psi4.set_options({'qc_module':'dfmp2'})
run_test('mp2',['mp2'])

# DF SCF/DFT
flag='DF'
for m in ['scf','pbe']:
  run_test(m,)


flag='DFOCC'
psi4.set_options({'qc_module':'occ'})
for m in ['mp2','omp2','ccsd']:
  run_test(m,['ccsd'])

# DCT
flag='DF'
run_test('dct')
#------------------------

# CONV
flag='CONV'

# CONV SCF
for m in ['scf','pbe']:
  run_test(m,)

# CCENERGY
psi4.set_options({'qc_module':'ccenergy'})
psi4.set_options({
  'cc_type':'conv',
  'scf_type':'pk',
  'mp2_type':'conv'
  })
run_test('ccsd')
for m in ['ccsd','cc2']:
  run_test(m)

# Turned off in driver
flag='OCC'
psi4.set_options({'qc_module':'occ'})
for m in ['mp2']:
 run_test(m)