Modify run_dft_opt function to return hessian and frequencies
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bruno-ecl
requested changes
Feb 11, 2025
| import numpy as np | ||
| from pyscf.dft import RKS, UKS | ||
| from pyscf.geomopt.berny_solver import optimize as berny_opt | ||
| from pyscf.geomopt.geometric_solver import optimize as geomeTRIC_opt | ||
| from pyscf.hessian import Hessian |
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I'm getting an import error from this line. Shouldn't it be
from pyscf.hessian.rhf import Hessian
?
| # Frequency and Hessian calculation | ||
| hessian_calculator = Hessian(calc) | ||
| hessian_matrix = hessian_calculator.kernel() | ||
| frequencies = hessian_calculator.frequencies() |
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This line is also triggering an exception:
AttributeError: 'Hessian' object has no attribute 'frequencies'
| ) | ||
| hessian=hessian_matrix, | ||
| frequencies=frequencies, | ||
| ) |
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The StructureRelaxationResponse doesn't have these two properties:
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TODO:
@bruno-ecl As of now, I have added the functionality to the
run_dft_optfunction, would we rather have a separate function instead or do you think the way it is right now works?I added to the
run_dft_optbecause the good practice in computational chemistry is to proceed with frequency calculations after you optimize the geometry, so I thought it would be nice to have it already embedded with geometry optimization, which does mean that I could not have it as a separate function tho. 😄