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Fix for freezing exponents #1

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Fix for freezing exponents #1

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16 changes: 10 additions & 6 deletions src/input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -32,8 +32,9 @@ def get_basis_string(basis_str, exponents, exp_array=None):
if exp_array is None:
exp_array = np.zeros((exponents.size, 2))

exp_array[np.where(exp_array[:, 1] == 0), 0] = exponents[np.where(exp_array[:, 1] == 0)]
exp_array[np.where(exp_array[:, 1] == 0), 0] = exponents[:]

print(exp_array[:, 0])
basis_string = ''.join([''.join([
get_basis_substring(exp_array[i, 0], orbital) if j == 0 else
get_basis_substring(exp_array[i + basis_cum_nums[j-1], 0], orbital)
Expand Down Expand Up @@ -64,18 +65,18 @@ def atomic_energy(
if return_J is True:
jac = mf.energy_grad()
grad_E = np.array(jac.exp)
grad_E = grad_E[np.where(exp_array[:, 1] == 0)]
return e, grad_E

def minimize_energy(mol, basis_str, exp_array=None, use_Jacobian=True):
x0 = exp_array[:, 0]
print(x0)
bnds = ((1e-9, None) for _ in range(exp_array.shape[0]))
def minimize_energy(mol, basis_str, exp_array=None, use_Jacobian=False):
x0 = exp_array[np.where(exp_array[:, 1] == 0), 0]
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@ndattani ndattani Mar 20, 2023

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Good, so it is meant to check that the exponent's freeze/free flag is ==0 before sending it to the optimizer. I will check to see if it works soon!

bnds = ((1e-9, None) for _ in range(x0.size))

res = optimize.minimize(
atomic_energy,
x0,
args=(mol, basis_str, exp_array, use_Jacobian),
method="SLSQP",
method="Nelder-Mead",
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@ndattani ndattani Mar 20, 2023

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Why is SLSQP changed to Nelder-Mead? Please always remember to "pull" the latest version of a code before pushing any commits!

jac=use_Jacobian,
hess=None,
hessp=None,
Expand Down Expand Up @@ -117,4 +118,7 @@ def minimize_energy(mol, basis_str, exp_array=None, use_Jacobian=True):
exps = np.zeros((N, 2))
exps[:, 0] = np.array([0.5 * (N - i) for i in range(N)])

# freeze exponent 1
exps[0, 1] = 1

minimize_energy(mol, basis, exps)