pyopencap.CAP¶
The CAP class is used to compute the CAP matrix first in AO basis, and then in
wave function basis using the one-particle densities which are passed in. It is also capable of
parsing OpenMolcas output files to obtain the zeroth order Hamiltonian and return it to the user.
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class
pyopencap.CAP[source]¶ -
__init__(self: pyopencap.pyopencap_cpp.CAP, arg0: pyopencap.pyopencap_cpp.System, arg1: dict, arg2: int, arg3: str) → None¶ Constructs CAP object.
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add_tdm(self: pyopencap.pyopencap_cpp.CAP, tdm: numpy.ndarray[float64[m, n]], initial_idx: int, final_idx: int, ordering: str, basis_file: str = '') → None¶ Adds spin-traced tdm to CAP object at specified indices. The optional argument basis_file is required when using the OpenMolcas interface, and it must point to the path to the rassi.5 file.
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add_tdms(self: pyopencap.pyopencap_cpp.CAP, alpha_density: numpy.ndarray[float64[m, n]], beta_density: numpy.ndarray[float64[m, n]], initial_idx: int, final_idx: int, ordering: str, basis_file: str = '') → None¶ Adds alpha/beta tdms to CAP object at specified indices. The optional argument basis_file is required when using the OpenMolcas interface, and it must point to the path to the rassi.5 file.
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compute_ao_cap(self: pyopencap.pyopencap_cpp.CAP) → None¶ Computes CAP matrix in AO basis.
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compute_perturb_cap(self: pyopencap.pyopencap_cpp.CAP) → None¶ Computes CAP matrix in state basis using transition density matrices.
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get_H(self: pyopencap.pyopencap_cpp.CAP) → numpy.ndarray[float64[m, n]]¶ Returns zeroth order Hamiltonian read from file.
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get_ao_cap(self: pyopencap.pyopencap_cpp.CAP) → numpy.ndarray[float64[m, n]]¶ Returns CAP matrix in AO basis.
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get_perturb_cap(self: pyopencap.pyopencap_cpp.CAP) → numpy.ndarray[float64[m, n]]¶ Returns CAP matrix in state basis.
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read_data(self: pyopencap.pyopencap_cpp.CAP, es_dict: dict) → None¶ Reads electronic structure data specified in dictionary.
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renormalize(self: pyopencap.pyopencap_cpp.CAP) → None¶ Re-normalizes AO CAP using electronic structure data.
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renormalize_cap(self: pyopencap.pyopencap_cpp.CAP, smat: numpy.ndarray[float64[m, n]], ordering: str, basis_file: str = '') → None¶ Re-normalizes AO CAP matrix using input overlapmatrix.
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