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https://github.com/nwchemgit/nwchem.git
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Make more examples Python 3 compatible
This commit is contained in:
Eric Hermes
parent
bb3fb8f0f0
commit
87c3f19104
12 changed files with 74 additions and 59 deletions
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@ -19,6 +19,8 @@ end
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print none
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python noprint
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from __future__ import print_function
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from mathutil import *
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# It should only be necessary to modify these three lines for
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@ -38,12 +40,12 @@ python noprint
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return task_energy(theory)
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def printexp(z):
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print "\n Exponents:"
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print("\n Exponents:")
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for i in range(len(z)):
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print " %14.8f" % (z[i]*z[i]),
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if ((i+1)%5) == 0:
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print ""
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print " "
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print("")
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print(" ")
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z = array('d',exponents)
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for i in range(len(z)):
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@ -23,6 +23,7 @@ set int:acc_std 1e-25
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print none
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python noprint
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from __future__ import print_function
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from mathutil import *
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# It should only be necessary to modify these three lines for
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@ -62,12 +63,12 @@ python noprint
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return task_energy(theory)
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def printexp(z):
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print "\n Exponents:"
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print("\n Exponents:")
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for i in range(len(z)):
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print " %14.8f" % (z[i]*z[i]),
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if ((i+1)%5) == 0:
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print ""
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print " "
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print("")
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print(" ")
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z = array('d',exponents)
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for i in range(len(z)):
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@ -24,6 +24,8 @@ set int:acc_std 1e-25
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print none
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python noprint
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from __future__ import print_function
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from mathutil import *
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# It should only be necessary to modify these three lines for
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@ -74,12 +76,12 @@ python noprint
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return task_energy(theory)
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def printexp(z):
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print "\n Exponents:"
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print("\n Exponents:")
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for i in range(len(z)):
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print " %14.8f" % (z[i]*z[i]),
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print(" %14.8f" % (z[i]*z[i]),)
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if ((i+1)%5) == 0:
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print ""
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print " "
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print("")
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print(" ")
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z = array('d',exponents)
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for i in range(len(z)):
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@ -25,6 +25,7 @@ set int:acc_std 1e-25
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print none
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python
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from __future__ import print_function
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from mathutil import *
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n = 6
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@ -56,13 +57,13 @@ python
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def printexp(z):
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exponents = make_exp(z)
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print '\n alpha %f beta %f' % (z[0]*z[0],z[1]*z[1])
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print ' Exponents:'
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print('\n alpha %f beta %f' % (z[0]*z[0],z[1]*z[1]))
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print(' Exponents:')
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for i in range(n):
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print " %14.8f" % exponents[i],
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print(" %14.8f" % exponents[i],)
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if ((i+1)%5) == 0:
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print ""
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print " "
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print("")
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print(" ")
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z = zerovector(2)
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z[0] = sqrt(alpha - 0.001)
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@ -73,13 +74,13 @@ python
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(value,z) = quasinr(energy, z, 1e-4, 1e-9, printexp)
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(alpha, beta) = make_alpha_beta(z)
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results[n] = (alpha, beta, value)
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print '\n\n Results\n'
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print ' n alpha beta energy error '
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print ' --- --------- --------- ------------ -----------'
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print('\n\n Results\n')
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print(' n alpha beta energy error ')
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print(' --- --------- --------- ------------ -----------')
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(alpha, beta, limit) = results[20]
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for n in range(2,21):
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(alpha, beta, value) = results[n]
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print '%4i %10.6f %10.6f %12.6f %12.6f' % (n, alpha, beta, value, value-limit)
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print('%4i %10.6f %10.6f %12.6f %12.6f' % (n, alpha, beta, value, value-limit))
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end
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task python
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@ -13,6 +13,7 @@ mp2; tight; freeze core atomic; end
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#print low
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python noprint
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from __future__ import print_function
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supermolecule = 'geometry noprint; N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620 ; end\n'
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fragment1 = 'geometry noprint; N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;bqN 11.384 -5.455 18.225;bqC 10.267 -4.749 18.620; end\n'
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fragment2 = 'geometry noprint; bqN 13.356 -4.360 16.307;bqH 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620; end\n'
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@ -31,7 +32,7 @@ def bsse_energy():
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e = bsse_energy()
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if (ga_nodeid() == 0):
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print ' BSSE energy (hartrees) = %10.7f ' % (e)
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print(' BSSE energy (hartrees) = %10.7f ' % (e))
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end
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task python
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@ -38,6 +38,8 @@ set int:acc_std 1e-25
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print none
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python
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from __future__ import print_function
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from mathutil import *
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run_type = "scf"
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@ -129,13 +131,13 @@ python
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def printexp(z):
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function_type = ["s", "p", "d", "f", "g", "h", "i"]
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exponents = make_exp(z)
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print ' Exponents:'
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print(' Exponents:')
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for j in range(0,l+1):
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print "%s - functions" % (function_type[j])
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print("%s - functions" % (function_type[j]))
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for i in range(0,n[j]):
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print " %14.8f" % exponents[i][j]
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print ""
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print " "
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print(" %14.8f" % exponents[i][j])
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print("")
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print(" ")
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# Setup list of variables to be optimized
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@ -174,14 +176,14 @@ python
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# Print the final results
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print '\n\n Results\n'
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print ' l n exp0 beta gamma '
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print ' --- --- --------- --------- --------- '
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print('\n\n Results\n')
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print(' l n exp0 beta gamma ')
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print(' --- --- --------- --------- --------- ')
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for j in range(0,l+1):
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(exp0_n, beta_n, gamma_n) = get_exp0_beta_gamma(z,j)
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print '%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n)
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print '\n Final energy difference = %12.6f' % value
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print '\n Energy without Coulomb fitting = %12.6f' % reference
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print('%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n))
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print('\n Final energy difference = %12.6f' % value)
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print('\n Energy without Coulomb fitting = %12.6f' % reference)
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printexp(z)
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end
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@ -38,6 +38,7 @@ set int:acc_std 1e-25
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print none
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python
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from __future__ import print_function
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from mathutil import *
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run_type = "scf"
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@ -129,13 +130,13 @@ python
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def printexp(z):
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function_type = ["s", "p", "d", "f", "g", "h", "i"]
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exponents = make_exp(z)
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print ' Exponents:'
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print(' Exponents:')
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for j in range(0,l+1):
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print "%s - functions" % (function_type[j])
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print("%s - functions" % (function_type[j]))
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for i in range(0,n[j]):
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print " %14.8f" % exponents[i][j]
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print ""
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print " "
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print(" %14.8f" % exponents[i][j])
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print("")
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print(" ")
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# Setup list of variables to be optimized
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@ -174,14 +175,14 @@ python
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# Print the final results
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print '\n\n Results\n'
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print ' l n exp0 beta gamma '
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print ' --- --- --------- --------- --------- '
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print('\n\n Results\n')
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print(' l n exp0 beta gamma ')
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print(' --- --- --------- --------- --------- ')
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for j in range(0,l+1):
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(exp0_n, beta_n, gamma_n) = get_exp0_beta_gamma(z,j)
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print '%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n)
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print '\n Final energy difference = %12.6f' % value
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print '\n Energy without Coulomb fitting = %12.6f' % reference
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print('%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n))
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print('\n Final energy difference = %12.6f' % value)
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print('\n Energy without Coulomb fitting = %12.6f' % reference)
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printexp(z)
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end
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@ -37,6 +37,7 @@ set int:acc_std 1e-25
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print none
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python
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from __future__ import print_function
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from mathutil import *
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run_type = "scf"
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@ -127,13 +128,13 @@ python
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def printexp(z):
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function_type = ["s", "p", "d", "f", "g", "h", "i"]
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exponents = make_exp(z)
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print ' Exponents:'
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print(' Exponents:')
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for j in range(0,l+1):
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print "%s - functions" % (function_type[j])
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print("%s - functions" % (function_type[j]))
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for i in range(0,n[j]):
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print " %14.8f" % exponents[i][j]
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print ""
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print " "
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print(" %14.8f" % exponents[i][j])
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print("")
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print(" ")
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# Setup list of variables to be optimized
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@ -170,14 +171,14 @@ python
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# Print the final results
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print '\n\n Results\n'
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print ' l n exp0 beta gamma '
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print ' --- --- --------- --------- --------- '
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print('\n\n Results\n')
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print(' l n exp0 beta gamma ')
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print(' --- --- --------- --------- --------- ')
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for j in range(0,l+1):
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(exp0_n, beta_n, gamma_n) = get_exp0_beta_gamma(z,j)
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print '%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n)
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print '\n Final energy difference = %12.6f' % value
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print '\n Energy without Coulomb fitting = %12.6f' % reference
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print('%4i %4i %12.6f %10.6f %10.6f' % (j, n[j], exp0_n, beta_n, gamma_n))
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print('\n Final energy difference = %12.6f' % value)
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print('\n Energy without Coulomb fitting = %12.6f' % reference)
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printexp(z)
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end
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@ -19,6 +19,7 @@ scf; print none; end
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driver; print low; end
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python
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from __future__ import print_function
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import Gnuplot, time, signal, os
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from math import *
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from nwgeom import *
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@ -70,8 +71,8 @@ python
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cn = bond_length(1,2)
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nh = bond_length(2,3)
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ch = bond_length(1,3)
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print ' angle=%6.1f => cn=%5.3f ch=%5.3f nh=%5.3f energy=%10.6f ' % \
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(angle,cn,ch,nh,energy)
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print(' angle=%6.1f => cn=%5.3f ch=%5.3f nh=%5.3f energy=%10.6f ' % \
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(angle,cn,ch,nh,energy))
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angle = angle + 180
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edata = edata + [[angle,energy]]
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cndata = cndata + [[angle,cn]]
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@ -5,6 +5,7 @@ mp2; freeze atomic; end
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print none
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python
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from __future__ import print_function
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energies = {}
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c2h4 = '''
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@ -43,7 +44,7 @@ python
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energies[basis] = 2*energy(basis, ch4) - \
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2*energy(basis, h2) - \
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energy(basis, c2h4)
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if (ga_nodeid() == 0): print basis, ' %8.6f' % energies[basis]
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if (ga_nodeid() == 0): print(basis, ' %8.6f' % energies[basis])
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end
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@ -12,6 +12,7 @@ end
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print none
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python
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from __future__ import print_function
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import Gnuplot, time, signal
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from math import *
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@ -86,7 +87,7 @@ python
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input_parse(geometry % (angle+90))
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(energy,gradient) = task_optimize('scf')
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r = get_bond_length()
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print ' angle=%6.2f bond=%6.3f energy=%10.6f ' % (angle,r,energy)
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print(' angle=%6.2f bond=%6.3f energy=%10.6f ' % (angle,r,energy))
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energies = energies + [[angle,energy]]
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bonds = bonds + [[angle,r]]
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energies.sort()
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@ -95,7 +96,7 @@ python
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g.plot(energies)
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gr.plot(bonds)
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print ' Done!'
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print(' Done!')
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time.sleep(90) # time to look at the plot
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end
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@ -11,13 +11,14 @@ end
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print none
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python
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from __future__ import print_function
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from nwgeom import *
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basis = 'basis noprint; H library 3-21g; O library 3-21g; O d; %f 1.0; end'
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results = scan_input(basis, [0.5], [0.6], 20, 'scf', task_energy)
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for (p,e) in results:
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print ' Exponent = %7.4f Energy = %10.6f ' % (p[0], e)
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print(' Exponent = %7.4f Energy = %10.6f ' % (p[0], e))
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end
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task python
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