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tests: fix up remainder for codata2014

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loriab committed Sep 5, 2018
1 parent 39b4165 commit 2e20f7840e01cf0e3b8d52262f830ad4f59df7cf
@@ -2,27 +2,29 @@
molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
O -2.93097845 -0.21641144 0.
H -3.65521977 1.44092184 0.
H -1.13322529 0.07693453 0.
units bohr
no_reorient
}
molecule h2o_plus {
1 2
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
O -2.93097845 -0.21641144 0.
H -3.65521977 1.44092184 0.
H -1.13322529 0.07693453 0.
units bohr
no_reorient
}
set {
basis 6-31G
dft_radial_points 200
dft_spherical_points 590
dft_spherical_points 590
guess sad
e_convergence 9
d_convergence 9
e_convergence 9
d_convergence 9
}
qchem_data = { #TEST
@@ -112,8 +114,8 @@ qchem_data = { #TEST
'LC-VV10': 0.45568725450000613, #TEST
'wB97M-V': 0.4544676075000069, #TEST
'wB97X-V': 0.4553026020000033, #TEST
## The following functionals are not included
## in Psi4 at the moment.
## The following functionals are not included
## in Psi4 at the moment.
# 'wB97X-D3': 0.45707443810000825, #TEST # needs Tweaks
# 'BMK': 0.45867548619999354, #TEST # not in LibXC 3.0.0
# 'SCAN': 0.45171816110000407, #TEST # not in LibXC 3.0.0
@@ -136,15 +138,15 @@ excluded_qchem_convergence_probs = {
}
# These tests are expected to fail with the current version of Psi4
# due to lack of UKS support
# due to lack of UKS support
excluded_qchem_not_uks_friendly = {
}
# The following data is from an older
# version of Psi4 (~April 2017, SHA: 53e752c)
old_psi4_data = { #TEST
# The following data is from an older
# version of Psi4 (~April 2017, SHA: 53e752c)
old_psi4_data = { #TEST
'BP86': 0.45997666061779796, #TEST
'BLYP': 0.4520631769723451, #TEST
'BLYP': 0.4520631769723451, #TEST
#'B97-D3': 0.4562813415641358, #TEST moved to dftd3/
'B3LYP5': 0.4535570976370309, #TEST
'PBE': 0.45520846640530976, #TEST
@@ -177,17 +179,17 @@ for func in qchem_data.keys():
neutral = energy(func, molecule=h2o) #TEST
#TEST
psi4_ie = cation - neutral #TEST
#TEST
#TEST
qchem_ie = qchem_data[func] #TEST
#TEST
#TEST
if func in expected_fail_qchem: #TEST
compare_values(qchem_ie, psi4_ie, 4, func + ': Psi4 vs. Q-Chem', exitonfail = False) #TEST
else: #TEST
compare_values(qchem_ie, psi4_ie, 4, func + ': Psi4 vs. Q-Chem') #TEST
#TEST
if func not in old_psi4_data: #TEST
continue #TEST
#TEST
continue #TEST
#TEST
old_psi4_ie = old_psi4_data[func] #TEST
if func in expected_fail_old_psi4: #TEST
compare_values(old_psi4_ie, psi4_ie, 6, func + ': Psi4 vs. Psi4 1.0 (pre-Libxc)', exitonfail = False) #TEST
@@ -2,17 +2,19 @@
molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
O -2.93097845 -0.21641144 0.
H -3.65521977 1.44092184 0.
H -1.13322529 0.07693453 0.
units bohr
no_reorient
}
molecule h2o_plus {
1 2
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
O -2.93097845 -0.21641144 0.
H -3.65521977 1.44092184 0.
H -1.13322529 0.07693453 0.
units bohr
no_reorient
}
View
@@ -7,7 +7,7 @@ print_stdout(' Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-
#Ensure that the checkpoint file is always nuked
psi4_io.set_specific_retention(32,False)
Eref_nuc = 30.78849213614545 #TEST
Eref_nuc = 30.7884922572 #TEST
Eref_sing_can = -149.58723684929720 #TEST
Eref_sing_df = -149.58715054487624 #TEST
Eref_uhf_can = -149.67135517240553 #TEST
View
@@ -3,10 +3,12 @@ print_stdout(' Case Study Test of Integrals')
molecule h2o {
o
h 1 1.0
h 1 1.0 2 103.1
h 1 R
h 1 R 2 103.1
}
h2o.R = 0.52917721067 / 0.52917720859
input_directory = get_input_directory() + "/" #TEST
#################################################################### #TEST
View
@@ -36,8 +36,8 @@ compare_values(ref_re, phys_consts['re'], 5, "Equilibrium bond length")
compare_values(ref_r0, phys_consts['r0'], 5, "Zero-point corrected bond length") #TEST
compare_values(ref_Be, phys_consts['Be'], 5, "Equilibrium rotational constant") #TEST
compare_values(ref_B0, phys_consts['B0'], 5, "Zero-point corrected rotational constant") #TEST
compare_values(ref_we, phys_consts['we'], 5, "Harmonic vibrational frequency") #TEST
compare_values(ref_wexe, phys_consts['wexe'], 5, "Anharmonicity") #TEST
compare_values(ref_nu, phys_consts['nu'], 5, "Anharmonic vibrational frequency") #TEST
compare_values(ref_we, phys_consts['we'], 4, "Harmonic vibrational frequency") #TEST
compare_values(ref_wexe, phys_consts['wexe'], 4, "Anharmonicity") #TEST
compare_values(ref_nu, phys_consts['nu'], 4, "Anharmonic vibrational frequency") #TEST
compare_values(ref_ae, phys_consts['ae'], 5, "Vibration-rotation interaction constant") #TEST
compare_values(ref_De, phys_consts['De'], 5, "Quartic centrifugal distortion constant") #TEST
@@ -7,7 +7,7 @@ print_stdout(' Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-
#Ensure that the checkpoint file is always nuked
psi4_io.set_specific_retention(32,False)
Eref_nuc = 30.78849213614545 #TEST
Eref_nuc = 30.7884922572 #TEST
Eref_sing_can = -149.58723684929720 #TEST
Eref_sing_df = -149.58715054487624 #TEST
Eref_uhf_can = -149.67135517240553 #TEST
@@ -39,7 +39,7 @@ set v2rdm_casscf {
activate(n2)
n2.r = 0.5
n2.r = 0.5 * 0.52917721067 / 0.52917720859
refscf = -103.04337420425350 # TEST
refv2rdm = -103.086205379481 # TEST

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