/usr/share/psi4/samples/props4/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 | #! Electrostatic potential and electric field evaluated on a grid around water.
molecule h2o {
noreorient
nocom
O 0.250254404867 0.126248114412 0.000000000000
H 0.428893090449 1.055731838795 0.000000000000
H 1.104987458381 -0.280303532167 0.000000000000
}
set basis cc-pvdz
# Make a regular grid to evaluate properties on
with open('grid.dat', 'w') as fp:
for x in range(3):
xval = (x-1.0)*2.0
for y in range(3):
yval = (y-1.0)*2.0
fp.write("%16.10f%16.10f%16.10f\n" % (xval, yval, 1.0))
set basis cc-pvdz
E, wfn = prop('scf', properties=["GRID_ESP", "GRID_FIELD"], return_wfn=True)
Vvals = wfn.oeprop.Vvals()
Exvals = wfn.oeprop.Exvals()
Eyvals = wfn.oeprop.Eyvals()
Ezvals = wfn.oeprop.Ezvals()
Vref = [ -0.01864332, -0.02983653, -0.00571316, -0.01714680, #TEST
-0.07221349, 0.02825424, 0.01292946, 0.03954310, 0.02488373 ] #TEST
Exref = [ 0.00320099, 0.01125093, -0.00150000, -0.00790054, #TEST
-0.04636844, -0.01542558, -0.00144356, 0.00721353, 0.00567028 ] #TEST
Eyref = [ 0.00458295, -0.00299119, -0.00466856, 0.00834508, #TEST
-0.02348328, 0.00535201, -0.00717122, 0.00662765, 0.00395976 ] #TEST
Ezref = [ -0.00217704, -0.00553756, 0.00008846, -0.00179950, #TEST
0.06515550, 0.02411333, 0.00517909, 0.02914557, 0.00742069 ] #TEST
for i in range(9): #TEST
compare_values(Vvals[i], Vref[i], 6, "V at grid point %d" % i) #TEST
compare_values(Exvals[i], Exref[i], 6, "Ex at grid point %d" % i) #TEST
compare_values(Eyvals[i], Eyref[i], 6, "Ey at grid point %d" % i) #TEST
compare_values(Ezvals[i], Ezref[i], 6, "Ez at grid point %d" % i) #TEST
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