NWChem/contrib/python/basopt4.nw

start basopt3

# Optimize an even tempered set of primitive s functions 
# for Be.

# exponent[i] = alpha*beta^i, i=0..n-1

# In order to enforce the positive definite constraint on alpha 
# and beta perform an unconstrained minimization on the variables 
# z[] with alpha = 0.001 + z[0]^2, beta = 0.001 + z[1]^2

geometry 
  Be 0 0 0
end

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

set lindep:n_dep 0

set int:acc_std 1e-25

print none

python
  from __future__ import print_function
  from mathutil import *

  n = 6
  alpha = 0.2
  beta  = 3
  
  def make_alpha_beta(z):
    alpha = z[0]*z[0] + 0.001
    beta  = z[1]*z[1] + 0.001
    return (alpha, beta)

  def make_exp(z):
    (alpha, beta) = make_alpha_beta(z)
    exponents = zerovector(n)
    ee = alpha
    for i in range(n):
      exponents[i] = ee
      ee = ee * beta
    return exponents

  def energy(z):
    exponents = make_exp(z)
    basis = 'basis noprint;'
    for i in range(n):
       basis = basis + ("Be s; %f 1;" % exponents[i])
    basis = basis + "end\n"
    input_parse(basis)
    return task_energy('scf')

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

  z = zerovector(2)
  z[0] = sqrt(alpha - 0.001)
  z[1] = sqrt(beta - 0.001) 

  results = {}
  for n in range(2,21):
    (value,z) = quasinr(energy, z, 1e-4, 1e-9, printexp)
    (alpha, beta) = make_alpha_beta(z)
    results[n] = (alpha, beta, value)
  print('\n\n    Results\n')
  print('  n     alpha      beta        energy       error ')
  print(' ---  ---------  ---------  ------------  -----------')
  (alpha, beta, limit) = results[20]
  for n in range(2,21):
    (alpha, beta, value) = results[n]
    print('%4i %10.6f %10.6f %12.6f %12.6f' % (n, alpha, beta, value, value-limit))
end

task python