/usr/share/psi4/samples/pywrap-checkrun-convcrit/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | #! Advanced python example sets different sets of scf/post-scf conv crit
#! and check to be sure computation has actually converged to the expected
#! accuracy.
molecule h2o {
O 0.0 0.0 0.0
H 1.0 0.0 0.0
H 0.0 1.0 0.0
}
set basis 6-31g
set d_convergence 3 #TEST
set r_convergence 3 #TEST
set guess core
e_dfscf = -75.96968520716484 #TEST
e_pkscf = -75.96970096208790 #TEST
#e_cisd = -76.1047781401318 #TEST
e_cisd = -0.1350772 #TEST
# first three are e_conv: global, scf module, detci module
# next three are expected accuracy: scf sp, scf under post-scf, post-scf sp
convmat = [
[0, 0, 0, 6, 8, 6],
[4, 0, 0, 4, 4, 4],
[0, 4, 0, 4, 4, 6],
[4, 5, 0, 5, 5, 4],
[0, 0, 4, 6, 8, 4],
[4, 0, 5, 4, 4, 5],
[0, 4, 5, 4, 4, 5],
]
set qc_module detci
for convcrit in convmat:
if convcrit[0] != 0:
set_global_option('E_CONVERGENCE', convcrit[0])
if convcrit[1] != 0:
set_local_option('SCF', 'E_CONVERGENCE', convcrit[1])
if convcrit[2] != 0:
set_local_option('DETCI', 'E_CONVERGENCE', convcrit[2])
print('') #TEST
energy('scf')
compare_values(e_dfscf, get_variable('CURRENT ENERGY'), convcrit[3], ' scf sp %d %d %d to %d %d %d' % (convcrit[0], convcrit[1], convcrit[2], convcrit[3], convcrit[4], convcrit[5])) #TEST
clean()
energy('cisd')
compare_values(e_pkscf, get_variable('CURRENT REFERENCE ENERGY'), convcrit[4], 'cisd scf %d %d %d to %d %d %d' % (convcrit[0], convcrit[1], convcrit[2], convcrit[3], convcrit[4], convcrit[5])) #TEST
clean()
compare_values(e_cisd, get_variable('CURRENT CORRELATION ENERGY'), convcrit[5], ' cisd sp %d %d %d to %d %d %d' % (convcrit[0], convcrit[1], convcrit[2], convcrit[3], convcrit[4], convcrit[5])) #TEST
revoke_global_option_changed('E_CONVERGENCE')
revoke_local_option_changed('SCF', 'E_CONVERGENCE')
revoke_local_option_changed('DETCI', 'E_CONVERGENCE')
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