/usr/share/psi4/samples/extern1/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 | #! External potential calculation involving a TIP3P water and a QM water.
#! Finite different test of the gradient is performed to validate forces.
molecule water {
0 1
O -0.778803000000 0.000000000000 1.132683000000
H -0.666682000000 0.764099000000 1.706291000000
H -0.666682000000 -0.764099000000 1.706290000000
symmetry c1
no_reorient
no_com
}
# This molecule defined here only to trip up the driver
# Removing the interloper molecule and optionally removing the "molecule=water"
# arguments below would produce exactly the same result.
molecule interloper {
H
H 1 1.0
}
# Define a TIP3P water as the external potential
Chrgfield = QMMM()
Chrgfield.extern.addCharge(-0.834,1.649232019048,0.0,-2.356023604706)
Chrgfield.extern.addCharge(0.417,0.544757019107,0.0,-3.799961446760)
Chrgfield.extern.addCharge(0.417,0.544757019107,0.0,-0.912085762652)
psi4.set_global_option_python('EXTERN', Chrgfield.extern)
set {
scf_type df
d_convergence 12
basis 6-31G*
}
fd_grad = gradient('scf', molecule=water, dertype=0)
fd_ener = psi4.get_variable('CURRENT ENERGY')
an_grad = gradient('scf', molecule=water)
an_ener = psi4.get_variable('CURRENT ENERGY')
compare_matrices(an_grad, fd_grad, 5, "Finite difference (3-pt.) vs. analytic gradient to 10^-5") #TEST
compare_values(-76.0194112285529968, fd_ener, 6, 'Finite difference energy') #TEST
compare_values(-76.0194112285529968, an_ener, 6, 'Analytic energy') #TEST
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