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update format #27

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Aug 13, 2024
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update format #27

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36 changes: 18 additions & 18 deletions mamonca/mc.pyx
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Original file line number Diff line number Diff line change
Expand Up @@ -70,20 +70,20 @@ cdef class MC:

def set_heisenberg_coeff(self, coeff, i=None, j=None, deg=1, index=0):
"""
Args:
coeff (float/list/ndarray/scipy.sparse): Heisenberg coefficient.
If a single number is given, the same parameter is applied
to all the pairs defined in me and neigh. Instead of
giving me and neigh, you can also give a n_atom x n_atom
tensor.
i (list/ndarray): list of indices i (s. def in the comment)
j (list/ndarray): list of indices j (s. def in the comment)
deg (int): polynomial degree
index (int): potential index for thermodynamic integration
(0 or 1; choose 0 if not thermodynamic integration)
Comment:
Heisenberg term is given by: -sum_ij coeff_ij*(m_i*m_j)^deg.
Beware of the negative sign.
Args:
coeff (float/list/ndarray/scipy.sparse): Heisenberg coefficient.
If a single number is given, the same parameter is applied
to all the pairs defined in me and neigh. Instead of
giving me and neigh, you can also give a n_atom x n_atom
tensor.
i (list/ndarray): list of indices i (s. def in the comment)
j (list/ndarray): list of indices j (s. def in the comment)
deg (int): polynomial degree
index (int): potential index for thermodynamic integration
(0 or 1; choose 0 if not thermodynamic integration)
Comment:
Heisenberg term is given by: -sum_ij coeff_ij*(m_i*m_j)^deg.
Beware of the negative sign.
"""
if i is None and j is None:
n = self.c_mc.get_number_of_atoms()
Expand Down Expand Up @@ -119,11 +119,11 @@ cdef class MC:

def clear_heisenberg_coeff(self, index=0):
"""
Args:
index (int): potential index for thermodynamic integration (0 or 1; choose 0 if
not thermodynamic integration)
Args:
index (int): potential index for thermodynamic integration (0 or 1; choose 0 if
not thermodynamic integration)

This function erases all the Heisenberg coefficients defined before.
This function erases all the Heisenberg coefficients defined before.
"""
self.c_mc.clear_heisenberg_coeff(index)

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