NWChem/contrib/python/basopt3.nw

start basopt3

# For the HF molecule at the cc-pVDZ MP2 geometry re-optimize 
# the uncontracted spd functions on F and sp functions on H
# at the MP2 frozen core level of theory.

# 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 
  symmetry c2v
  F  0 0 0
  H  0 0 0.91964
end

mp2
  freeze core atomic
  tight
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 three definitions for 
  # your system ... the exponents will be subsitituted in order
  basis = '''
             basis spherical noprint
                h   s
                     13.01          0.019685
                      1.962         0.137977         
                      0.4446        0.478148         
                h   s
                      %f         1.0
                h   p
                      %f         1.0
                f   s
                  14710.0           0.721e-03    -0.165e-03
                   2207.0           0.5553e-02   -0.1308e-02
                    502.8           0.28267e-01  -0.6495e-02
                    142.6           0.106444     -0.26691e-01
                     46.47          0.286814     -0.7369e-01
                     16.70          0.448641     -0.170776         
                      6.356         0.264761     -0.112327         
                      1.316         0.15333e-01   0.562814         
                f   s
                      %f        1.0
                f   p
                     22.67          0.44878e-01
                      4.977         0.235718         
                      1.347         0.508521         
                f   p
                      %f        1.0
                f   d
                      %f          1.0
             end
          '''
  exponents = [0.122, 0.727, 0.3897, 0.3471, 1.64]
  theory = 'mp2'

  # 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