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tests: more codata2014 adjustements

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loriab committed Sep 6, 2018
1 parent 2e20f78 commit 0f7c85706d6fdeb36dbda8334e12ea1c6ea3adf5
@@ -9,7 +9,7 @@ def test_mints4():
#! to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries
#! because the former define absolute positions, while the latter are relative.
refENuc = 268.617178206572646
refENuc = 268.6171792624
refGEOM = \
[[ 0.710500000000, -0.794637665924, -1.230622098778],
@@ -75,8 +75,7 @@ def test_scf4():
import math
refENuc = [
9.785885838936569, 9.780670106434425, 8.807297255042920, 8.802603095790996, 8.006633868220828,
8.002366450719077
9.78588587740, 9.780670144878629, 8.807297289661147, 8.802603130390768, 8.006633899691952, 8.002366482173423
]
# Define the points on the potential energy surface using standard Python list functions
@@ -16,19 +16,22 @@
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H 2.000000000000 0.000000000000 0.000000000000
H -2.000000000000 -0.000000000000 0.000000000000"""
H -2.000000000000 -0.000000000000 0.000000000000
"""
ans1_ang = """3
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H 1.058354417180 0.000000000000 0.000000000000
H -1.058354417180 -0.000000000000 0.000000000000"""
H -1.058354417180 -0.000000000000 0.000000000000
"""
ans1c_ang = """3
CoH2
59Co 0.00000000 0.00000000 0.00000000
1H 1.05835442 0.00000000 0.00000000
1H_other -1.05835442 -0.00000000 0.00000000"""
1H_other -1.05835442 -0.00000000 0.00000000
"""
#subject2 = """
#Co 0 0 0
@@ -69,18 +72,21 @@
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
@H 2.000000000000 0.000000000000 0.000000000000
H -2.000000000000 0.000000000000 0.000000000000"""
H -2.000000000000 0.000000000000 0.000000000000
"""
ans2_ang = """3
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
Gh(1) 1.058354417180 0.000000000000 0.000000000000
H -1.058354417180 0.000000000000 0.000000000000"""
H -1.058354417180 0.000000000000 0.000000000000
"""
ans2c_ang = """2
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H -1.058354417180 0.000000000000 0.000000000000"""
H -1.058354417180 0.000000000000 0.000000000000
"""
def test_toxyz_1a():
@@ -3,10 +3,12 @@
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
H 1 R
H 1 R 2 104.5
}
h2o.R = 0.52917721067 / 0.52917720859
set basis cc-pvqz
set cubeprop_tasks ['esp']
set e_convergence 9
@@ -463,7 +463,7 @@ def _test_scf5():
#Ensure that the checkpoint file is always nuked
psi4.core.IOManager.shared_object().set_specific_retention(32,False)
Eref_nuc = 30.78849213614545
Eref_nuc = 30.7884922572
Eref_sing_can = -149.58723684929720
Eref_sing_df = -149.58715054487624
Eref_uhf_can = -149.67135517240553
@@ -749,7 +749,7 @@ def test_v2rdm_casscf():
psi4.activate(n2)
n2.r = 0.5
n2.r = 0.5 * 0.52917721067 / 0.52917720859
refscf = -103.04337420425350
refv2rdm = -103.086205379481
@@ -78,7 +78,7 @@ def test_psi4_dfmp2():
#! Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy
#! using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.
Enuc = 235.946620315069168
Enuc = 235.94662124
Ecp = -0.0224119246
formic_dim = psi4.geometry("""
@@ -120,7 +120,7 @@ def test_psi4_sapt():
#! SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF
#! and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.
Eref = [ 85.189064196429101, -0.00359915058, 0.00362911158,
Eref = [ 85.1890645313, -0.00359915058, 0.00362911158,
-0.00083137117, -0.00150542374, -0.00230683391 ]
ethene_ethyne = psi4.geometry("""
@@ -201,7 +201,7 @@ def test_psi4_scfproperty():
"reference": "uhf"})
ch2.update_geometry()
assert psi4.compare_values(6.648418918908746, ch2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy")
assert psi4.compare_values(6.6484189450, ch2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy")
props = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES',
'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES',

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