/usr/share/psi4/samples/mints3/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 | #! Test individual integral objects for correctness.
print_stdout(' Case Study Test of Integrals')
molecule h2o {
o
h 1 1.0
h 1 1.0 2 103.1
}
input_directory = get_input_directory() + "/" #TEST
#################################################################### #TEST
# Test Angular Momentum Integrals SO #TEST
#################################################################### #TEST
set {
basis sto-3g
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Li = mints.so_angular_momentum()
#Li[0].save("Lx-STO-3G.dat", False, False, True) #TEST
#Li[1].save("Ly-STO-3G.dat", False, False, True) #TEST
#Li[2].save("Lz-STO-3G.dat", False, False, True) #TEST
RefX = factory.create_matrix("Lx SO") #TEST
RefY = factory.create_matrix("Ly SO") #TEST
RefZ = factory.create_matrix("Lz SO") #TEST
RefX.load(input_directory + "Lx-STO-3G.dat") #TEST
RefY.load(input_directory + "Ly-STO-3G.dat") #TEST
RefZ.load(input_directory + "Lz-STO-3G.dat") #TEST
print_stdout(" -H2O STO-3G Angular Momentum Integrals:") #TEST
compare_matrices(RefX, Li[0], 12, "SO Lx") #TEST
compare_matrices(RefY, Li[1], 12, "SO Ly") #TEST
compare_matrices(RefZ, Li[2], 12, "SO Lz") #TEST
set {
basis 6-311G**
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Li = mints.so_angular_momentum()
#Li[0].save("Lx-6-311Gss.dat", False, False, True) #TEST
#Li[1].save("Ly-6-311Gss.dat", False, False, True) #TEST
#Li[2].save("Lz-6-311Gss.dat", False, False, True) #TEST
RefX = factory.create_matrix("Lx SO") #TEST
RefY = factory.create_matrix("Ly SO") #TEST
RefZ = factory.create_matrix("Lz SO") #TEST
RefX.load(input_directory + "Lx-6-311Gss.dat") #TEST
RefY.load(input_directory + "Ly-6-311Gss.dat") #TEST
RefZ.load(input_directory + "Lz-6-311Gss.dat") #TEST
print_stdout(" -H2O 6-311G** Angular Momentum Integrals:") #TEST
compare_matrices(RefX, Li[0], 12, "SO Lx") #TEST
compare_matrices(RefY, Li[1], 12, "SO Ly") #TEST
compare_matrices(RefZ, Li[2], 12, "SO Lz") #TEST
set {
basis cc-pVTZ
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Li = mints.so_angular_momentum()
#Li[0].save("Lx-cc-pVTZ.dat", False, False, True) #TEST
#Li[1].save("Ly-cc-pVTZ.dat", False, False, True) #TEST
#Li[2].save("Lz-cc-pVTZ.dat", False, False, True) #TEST
RefX = factory.create_matrix("Lx SO") #TEST
RefY = factory.create_matrix("Ly SO") #TEST
RefZ = factory.create_matrix("Lz SO") #TEST
RefX.load(input_directory + "Lx-cc-pVTZ.dat") #TEST
RefY.load(input_directory + "Ly-cc-pVTZ.dat") #TEST
RefZ.load(input_directory + "Lz-cc-pVTZ.dat") #TEST
print_stdout(" -H2O cc-pVTZ Angular Momentum Integrals:") #TEST
compare_matrices(RefX, Li[0], 12, "SO Lx") #TEST
compare_matrices(RefY, Li[1], 12, "SO Ly") #TEST
compare_matrices(RefZ, Li[2], 12, "SO Lz") #TEST
#################################################################### #TEST
# Test Nabla integrals #TEST
#################################################################### #TEST
set {
basis sto-3g
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Pi = mints.so_nabla()
#Pi[0].save("Px-STO-3G.dat", False, False, True) #TEST
#Pi[1].save("Py-STO-3G.dat", False, False, True) #TEST
#Pi[2].save("Pz-STO-3G.dat", False, False, True) #TEST
RefX = factory.create_matrix("Px SO") #TEST
RefY = factory.create_matrix("Py SO") #TEST
RefZ = factory.create_matrix("Pz SO") #TEST
RefX.load(input_directory + "Px-STO-3G.dat") #TEST
RefY.load(input_directory + "Py-STO-3G.dat") #TEST
RefZ.load(input_directory + "Pz-STO-3G.dat") #TEST
print_stdout(" -H2O STO-3G Nabla Integrals:") #TEST
compare_matrices(RefX, Pi[0], 12, "SO Px") #TEST
compare_matrices(RefY, Pi[1], 12, "SO Py") #TEST
compare_matrices(RefZ, Pi[2], 12, "SO Pz") #TEST
set {
basis 6-311G**
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Pi = mints.so_nabla()
#Pi[0].save("Px-6-311Gss.dat", False, False, True) #TEST
#Pi[1].save("Py-6-311Gss.dat", False, False, True) #TEST
#Pi[2].save("Pz-6-311Gss.dat", False, False, True) #TEST
RefX = factory.create_matrix("Px SO") #TEST
RefY = factory.create_matrix("Py SO") #TEST
RefZ = factory.create_matrix("Pz SO") #TEST
RefX.load(input_directory + "Px-6-311Gss.dat") #TEST
RefY.load(input_directory + "Py-6-311Gss.dat") #TEST
RefZ.load(input_directory + "Pz-6-311Gss.dat") #TEST
print_stdout(" -H2O 6-311G** Nabla Integrals:") #TEST
compare_matrices(RefX, Pi[0], 12, "SO Px") #TEST
compare_matrices(RefY, Pi[1], 12, "SO Py") #TEST
compare_matrices(RefZ, Pi[2], 12, "SO Pz") #TEST
set {
basis cc-pVTZ
}
wfn = Wavefunction(h2o, BasisSet.build(h2o))
mints = MintsHelper(wfn.basisset())
factory = mints.factory() #TEST
Pi = mints.so_nabla()
#Pi[0].save("Px-cc-pVTZ.dat", False, False, True) #TEST
#Pi[1].save("Py-cc-pVTZ.dat", False, False, True) #TEST
#Pi[2].save("Pz-cc-pVTZ.dat", False, False, True) #TEST
RefX = factory.create_matrix("Lx SO") #TEST
RefY = factory.create_matrix("Ly SO") #TEST
RefZ = factory.create_matrix("Lz SO") #TEST
RefX.load(input_directory + "Px-cc-pVTZ.dat") #TEST
RefY.load(input_directory + "Py-cc-pVTZ.dat") #TEST
RefZ.load(input_directory + "Pz-cc-pVTZ.dat") #TEST
print_stdout(" -H2O cc-pVTZ Nabla Integrals:") #TEST
compare_matrices(RefX, Pi[0], 12, "SO Px") #TEST
compare_matrices(RefY, Pi[1], 12, "SO Py") #TEST
compare_matrices(RefZ, Pi[2], 12, "SO Pz") #TEST
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