def sq_test():
"""Use Seqquest to test the GDIIS optimization"""
from SeqQuest import get_energy_forces
from Constants import Ang2Bohr
#optimizer = GDIIS(1,0.05)
optimizer = SD(0.1)
h2o = [(8,(0,0,0)),(1,(1.,0,0)),(1,(0,1,0))]
# Convert Angstroms to bohr
for i in range(len(h2o)):
atno,(x,y,z) = h2o[i]
h2o[i] = atno,(Ang2Bohr(x),Ang2Bohr(y),Ang2Bohr(z))
gconv = 0.004
for i in range(50):
energy,forces = get_energy_forces('quest.in',h2o,
[[20,0,0],[0,20,0],[0,0,20]],
0,(40,40,40))
err = max(abs(ravel(forces)))
if err < gconv:
print "Geometry converged to ",gconv," Ry/bohr"
break
print "G iteration ",i+1,err
for i in range(len(h2o)):
atno,(x,y,z) = h2o[i]
fx,fy,fz = forces[i]
print "%2d %10.4f %10.4f %10.4f %10.4f %10.4f %10.4f " %\
(atno,x,y,z,fx,fy,fz)
r12,r13,a123 = dist_angle(h2o[0][1],h2o[1][1],h2o[2][1])
print r12,r13,a123
h2o = optimizer.newgeo(h2o,forces,energy)
return
def mindo_test():
"""Test the geometry optimization using MINDO forces"""
from PyQuante.Molecule import Molecule
from PyQuante.MINDO3 import get_energy_forces
h2o = Molecule('H2O',atomlist=[(8,(0,0,0)),(1,(1.,0,0)),(1,(0,1.,0))])
optimizer = GDIIS(60,0.0001)
for i in range(25):
energy,forces = get_energy_forces(h2o)
forces *= -1
for i in range(len(h2o)):
atno,(x,y,z) = h2o[i].atuple()
fx,fy,fz = forces[i]
print "%2d %10.4f %10.4f %10.4f %10.4f %10.4f %10.4f " %\
(atno,x,y,z,fx,fy,fz)
newgeo = optimizer.newgeo(h2o.atuples(),forces)
h2o.update_from_atuples(newgeo)