Methods
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__init__
get_angle_gradient
get_angle_gradient2
get_length_gradient
optimize_coords
set_gradient
step
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__init__
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__init__ ( self )
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get_angle_gradient
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get_angle_gradient (
self,
opt_angle,
refv,
v1,
v2,
)
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get_angle_gradient2
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get_angle_gradient2 (
self,
opt_angle,
refv,
v1,
v2,
)
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get_length_gradient
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get_length_gradient (
self,
v1,
v2,
opt_length=0,
)
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optimize_coords
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optimize_coords (
self,
mol,
bond_length=1,
callback=None,
)
callback may be used to obtain information about the running optimization,
it is called after each step with three parameters - step number, RMS grad and maxgrad
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set_gradient
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set_gradient ( self, vertex )
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step
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step ( self, callback=None )
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