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86 lines
1.9 KiB
Text
86 lines
1.9 KiB
Text
start basopt3
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# Optimize an even tempered set of primitive s functions
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# for Be.
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# exponent[i] = alpha*beta^i, i=0..n-1
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# In order to enforce the positive definite constraint on alpha
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# and beta perform an unconstrained minimization on the variables
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# z[] with alpha = 0.001 + z[0]^2, beta = 0.001 + z[1]^2
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geometry
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Be 0 0 0
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end
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scf
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thresh 1e-8
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tol2e 1e-12
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end
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set lindep:n_dep 0
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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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alpha = 0.2
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beta = 3
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def make_alpha_beta(z):
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alpha = z[0]*z[0] + 0.001
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beta = z[1]*z[1] + 0.001
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return (alpha, beta)
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def make_exp(z):
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(alpha, beta) = make_alpha_beta(z)
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exponents = zerovector(n)
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ee = alpha
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for i in range(n):
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exponents[i] = ee
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ee = ee * beta
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return exponents
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def energy(z):
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exponents = make_exp(z)
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basis = 'basis noprint;'
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for i in range(n):
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basis = basis + ("Be s; %f 1;" % exponents[i])
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basis = basis + "end\n"
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input_parse(basis)
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return task_energy('scf')
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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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for i in range(n):
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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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z = zerovector(2)
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z[0] = sqrt(alpha - 0.001)
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z[1] = sqrt(beta - 0.001)
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results = {}
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for n in range(2,21):
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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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(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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end
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task python
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