# Jan. 2019, Converting existing Psi4 test cases to here to see 
# how much functionality we can reproduce, and to test the 
# optimizer.

* Input filename here    * Previous directory name in psi4/tests
_______________________________________________________________
TODO:
OK for 7-8 steps, but fails when step breaks c2v symmetry.
May require fixing bond axes between steps.
hf-g-SF4-breaksLinear    opt14

# TODO : other possible tests to examine.
hf-h-h2o-fullHessEvery   opt-full-hess-every
ccsd-g-h2o-freqs         cc3
hf-g-h2o-freq            tu4-h2o-freq
irc-hf-g-hooh            opt-irc-1
irc-hf-g-hcn-2           opt-irc-2
irc-hf-g-hooh-tight      opt-irc-3
mp2-g-ch4Dimer-fragsC1   opt-multi-dimer-c1
mp2-g-ch4Dimer-fragsC2h  opt-multi-dimer-c2h
mp2-g-ch4Dimer-fragsFrozen opt-multi-frozen-dimer-c2h
hf-g-h2o-freqIsotope1    freq-isotope1
hf-g-h2o-freqIsotope2    freq-isotope2
hf-g-several-gibbs       gibbs
hf-g-h2oTrimer-freq      nbody-freq

# TODO: get finite differences of energies working
# Got one working using psi4_optimize( dertype=0)
# converted into a keyword argument, and then processed
# by a modified driver/schema_wrapper.py
hf-e-alleneLinear        opt2-fd
ccsd-e-h2o               cc2
cisd-e-h2o               cisd-opt-fd

# Too computationally large of a test to keep?
ts-mp2-gh-C5H8N2         opt10

# Worry about later or forget?
cbs-xtpl-func
cbs-xtpl-opt
cbs-xtpl-wrapper
hf-g-benzene-pubchem
pywrap-all
pywrap-db2
pywrap-opt-sowreap
opt-lindep-change
tu3-h2o-opt
