print("\n") print("CCD") trueCCD = cc.CCSD(mf) old_update_amps = trueCCD.update_amps def update_amps(t1, t2, eris): t1, t2 = old_update_amps(t1, t2, eris) # print(t1) return (np.zeros_like(t1[0]), np.zeros_like(t1[1])), t2 trueCCD.update_amps = update_amps print(trueCCD.kernel()) t7 = time() print("CCD time:", t7 - t6) residual = Tensor("R", ['p', 'p'], ['h', 'h']) residual.array = contractTensorSum(doublesAmplitudeEquation) print(residual.array) print(h2Tensor.diagrams[12].array) CC.iterateDoublesAmplitudes(t2Tensor, residual, fockTensor.array) t5 = time() print("Time for MP2 calculation:", t5 - t7) print(contractTensorSum(energyEquation)) print(t2Tensor.array) CC.convergeDoublesAmplitudes(t2Tensor, energyEquation, doublesAmplitudeEquation, fockTensor) t2 = time() print("Time for CCD calculation:", t2 - t5)