SOMCSCF¶
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class
psi4.core.SOMCSCF¶ Bases:
pybind11_builtins.pybind11_objectdocstring
Methods Summary
Ck(self, arg0, arg1)H_approx_diag(self)approx_solve(self)compute_AFock(self, arg0)compute_Hk(self, arg0)compute_Q(self, arg0)compute_Qk(self, arg0, arg1, arg2)current_AFock(self)current_IFock(self)current_ci_energy(self)current_docc_energy(self)current_total_energy(self)form_rotation_matrix(self, x, order)gradient(self)gradient_rms(self)rhf_energy(self, arg0)solve(self, arg0, arg1, arg2)update(self, arg0, arg1, arg2, arg3, arg4)zero_redundant(self, arg0)Methods Documentation
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Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix¶
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H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix¶
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approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix¶
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compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix¶
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compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix¶
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compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix¶
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compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix¶
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current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix¶
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current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix¶
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current_ci_energy(self: psi4.core.SOMCSCF) → float¶
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current_docc_energy(self: psi4.core.SOMCSCF) → float¶
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current_total_energy(self: psi4.core.SOMCSCF) → float¶
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form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix¶
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gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix¶
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gradient_rms(self: psi4.core.SOMCSCF) → float¶
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rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float¶
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solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix¶
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update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None¶
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zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None¶
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Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
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H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix
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approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix
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compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
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compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
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compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
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compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
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current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
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current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix
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current_ci_energy(self: psi4.core.SOMCSCF) → float
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current_docc_energy(self: psi4.core.SOMCSCF) → float
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current_total_energy(self: psi4.core.SOMCSCF) → float
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form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
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gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix
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gradient_rms(self: psi4.core.SOMCSCF) → float
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rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
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solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
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update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
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zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None
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