#! DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,
#! using all of the different integral algorithms.  This tests both the ERI and ERF integrals.

memory 250 mb


algorithms = ["PK", "OUT_OF_CORE", "DIRECT", "DF"]

molecule h2o {
    0 1
    O
    H 1 1.0
    H 1 1.0 2 104.5
}

set globals {
  basis sto-3g
  dft_spherical_points 302
  dft_radial_points 99
}

for n,algorithm in enumerate(algorithms):
    set scf_type $algorithm
    E = energy('wB97')

molecule h2op {
    1 2
    O
    H 1 1.0
    H 1 1.0 2 104.5
}

set basis sto-3g
set reference uks

for n, algorithm in enumerate(algorithms):
    set scf_type $algorithm
    E = energy('wB97')

