From 970064ee830e9e4b8c8704bd55adc1cf537e24bd Mon Sep 17 00:00:00 2001 From: Eduard Valeyev Date: Tue, 31 Oct 2017 09:54:56 -0400 Subject: [PATCH] cleaned up DF notation --- tests/hartree-fock/hartree-fock++.cc | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/hartree-fock/hartree-fock++.cc b/tests/hartree-fock/hartree-fock++.cc index 04aabd1ac..3c7e2d363 100644 --- a/tests/hartree-fock/hartree-fock++.cc +++ b/tests/hartree-fock/hartree-fock++.cc @@ -2221,17 +2221,17 @@ Matrix DFFockEngine::compute_2body_fock_dfC(const Matrix& Cocc) { Matrix I = Matrix::Identity(ndf, ndf); auto L = V_LLt.matrixL(); Matrix V_L = L; - Matrix Linv = L.solve(I).transpose(); + Matrix Linv_t = L.solve(I).transpose(); // check // std::cout << "||V - L L^t|| = " << (V - V_L * V_L.transpose()).norm() << // std::endl; - // std::cout << "||I - L L^-1^t|| = " << (I - V_L * - // Linv.transpose()).norm() << std::endl; - // std::cout << "||V^-1 - L^-1 L^-1^t|| = " << (V.inverse() - Linv * - // Linv.transpose()).norm() << std::endl; + // std::cout << "||I - L L^-1|| = " << (I - V_L * + // Linv_t.transpose()).norm() << std::endl; + // std::cout << "||V^-1 - L^-1^t L^-1|| = " << (V.inverse() - Linv_t * + // Linv_t.transpose()).norm() << std::endl; Tensor2d K{ndf, ndf}; - std::copy(Linv.data(), Linv.data() + ndf * ndf, K.begin()); + std::copy(Linv_t.data(), Linv_t.data() + ndf * ndf, K.begin()); xyK = Tensor3d{n, n, ndf}; btas::contract(1.0, Zxy, {1, 2, 3}, K, {1, 4}, 0.0, xyK, {2, 3, 4});