variable

psi4.core.variable(key)

Return copy of scalar or array QCVariable key from global memory.

Returns

Scalar variables are returned as floats. Array variables not naturally 2D (like multipoles) are returned as numpy.ndarray of natural dimensionality. Other array variables are returned as Matrix and may have an extra dimension with symmetry information.

Return type

float or numpy.ndarray or Matrix

Parameters

key (str) –

Example

>>> psi4.gradient("hf/cc-pvdz")
>>> psi4.variable("CURRENT ENERGY")
-100.00985995185668
>>> psi4.variable("CURRENT DIPOLE")
array([ 0.        ,  0.        , -0.83217802])
>>> psi4.variable("CURRENT GRADIENT")
<psi4.core.Matrix object at 0x12d884fc0>
>>> psi4.variable("CURRENT GRADIENT").np
array([[ 6.16297582e-33,  6.16297582e-33, -9.41037138e-02],
       [-6.16297582e-33, -6.16297582e-33,  9.41037138e-02]])