NWChem/contrib/python/basopt2.nw

start basopt

# Optimize a primitive basis set for water starting from the STO-3G
# exponents using the quasi-Newton optimizer.

# In order to enforce the sign constraint on the exponents
# perform an unconstrained minimization on the variables z[i]
# where exponent[i]=z[i]*z[i].

geometry autosym
  O     0  0      0
  H     0  0.76 -0.64
  H     0 -0.76 -0.64
end

scf
  thresh 1e-8
  tol2e 1e-12
end

set int:acc_std 1e-25

print none

python noprint
  from __future__ import print_function
  from mathutil import *

  # It should only be necessary to modify these three lines for 
  # your system ... the exponents will be subsitituted in order

  # It should only be necessary to modify these two definitions for 
  # your system ... the exponents will be subsitituted in order
  basis = '''
             basis noprint
               o s; %f 1
               o s; %f 1
               o s; %f 1
               o s; %f 1
               o s; %f 1
               o s; %f 1
               o p; %f 1
               o p; %f 1
               o p; %f 1
               h s; %f 1
               h s; %f 1
               h s; %f 1
             end
          '''
  exponents = [ \
   1.30709320E+02, 2.38088610E+01, 6.44360830E+00, 5.03315130E+00, \
   1.16959610E+00, 3.80389000E-01, 5.03315130E+00, 1.16959610E+00, \
   3.80389000E-01, 3.42525091E+00,  6.23913730E-01,  1.68855400E-01 ]
  theory = 'scf'


  # Should not need to modify below here
  def energy(z):
    exponents = array('d',range(len(z)))
    for i in range(len(z)):
      exponents[i] = z[i]*z[i]
    input_parse(basis % tuple(exponents))
    return task_energy(theory)

  def printexp(z):
    print("\n Exponents:")
    for i in range(len(z)):
      print ( " %14.8f" % (z[i]*z[i])),
      if ((i+1)%5) == 0:
        print("")
    print(" ")

  z = array('d',exponents)
  for i in range(len(z)):
    z[i] = sqrt(exponents[i])

  #cgmin2(energy, z, 5e-4, 1e-9, printexp)
  quasinr(energy, z, 5e-4, 1e-9, printexp)
    
end

task python