{"action":"created","comment":{"url":"https://api.github.com/repos/votca/xtp/pulls/comments/178010739","pull_request_review_id":107988774,"id":178010739,"diff_hunk":"@@ -192,6 +196,238 @@ namespace votca {\n         }\n         \n         \n+        void ERIs::CalculateERIs_4c_direct(const AOBasis& dftbasis, const ub::matrix<double> &DMAT) {\n+\n+          //cout << endl << endl;\n+          //cout << \"ERIS.cc ERIs::CalculateERIs_4c_direct\" << endl;\n+          //cout << \"with screening = \" << _with_screening << endl;\n+\n+          // Number of shells\n+          int numShells = dftbasis.getNumofShells();\n+          \n+          // Initialize ERIs matrix\n+          _ERIs = ub::zero_matrix<double>(DMAT.size1(), DMAT.size2()); // This is always a square matrix, right? We could only input #rows.\n+\n+          #pragma omp parallel\n+          { // Begin omp parallel\n+            \n+            // If we want to use the (1, 2) <--> (3, 4) symmetry, we need to\n+            // be able to modify the same elements of the ERIs matrix in\n+            // multiple threads. So we have to use \"matrix reduction\" to\n+            // correctly implement this symmetry.\n+            \n+            // Additional matrix to store the contributions of the (1, 2) <--> (3, 4) symmetry\n+            ub::matrix<double> ERIsSymm = ub::zero_matrix<double>(DMAT.size1(), DMAT.size2());\n+            \n+            #pragma omp for\n+            for (int iShell_3 = 0; iShell_3 < numShells; iShell_3++) {\n+              const AOShell* shell_3 = dftbasis.getShell(iShell_3);\n+              for (int iShell_4 = iShell_3; iShell_4 < numShells; iShell_4++) {\n+                const AOShell* shell_4 = dftbasis.getShell(iShell_4);\n+                for (int iShell_1 = iShell_3; iShell_1 < numShells; iShell_1++) {\n+                  const AOShell* shell_1 = dftbasis.getShell(iShell_1);\n+                  for (int iShell_2 = iShell_1; iShell_2 < numShells; iShell_2++) {\n+                    const AOShell* shell_2 = dftbasis.getShell(iShell_2);\n+\n+                    // Pre-screening\n+                    if (CheckScreen(1e-10, shell_1, shell_2, shell_3, shell_4))\n+                      continue;\n+\n+                    // Get the current 4c block\n+                    ub::matrix<double> subMatrix = ub::zero_matrix<double>(shell_1->getNumFunc() * shell_2->getNumFunc(), shell_3->getNumFunc() * shell_4->getNumFunc());\n+                    bool nonzero = _fourcenter.FillFourCenterRepBlock(subMatrix, shell_1, shell_2, shell_3, shell_4);\n+\n+                    // If there are only zeros, we don't need to put anything in the ERIs matrix\n+                    if (!nonzero)\n+                      continue;\n+\n+                    // Begin fill ERIs matrix\n+\n+                    FillERIsBlock(_ERIs, DMAT, subMatrix, shell_1, shell_2, shell_3, shell_4);\n+\n+                    // Symmetry 1 <--> 2\n+                    if (iShell_1 != iShell_2)\n+                      FillERIsBlock(_ERIs, DMAT, subMatrix, shell_2, shell_1, shell_3, shell_4);\n+\n+                    // Symmetry 3 <--> 4\n+                    if (iShell_3 != iShell_4)\n+                      FillERIsBlock(_ERIs, DMAT, subMatrix, shell_1, shell_2, shell_4, shell_3);\n+\n+                    // Symmetry 1 <--> 2 and 3 <--> 4\n+                    if (iShell_1 != iShell_2 && iShell_3 != iShell_4)\n+                      FillERIsBlock(_ERIs, DMAT, subMatrix, shell_2, shell_1, shell_4, shell_3);\n+\n+                    // Symmetry (1, 2) <--> (3, 4)\n+                    if (iShell_1 != iShell_3) {\n+\n+                      // We need the transpose of \"subMatrix\"\n+                      ub::matrix<double> subMatrix2 = ub::trans(subMatrix);\n+\n+                      FillERIsBlock(ERIsSymm, DMAT, subMatrix2, shell_3, shell_4, shell_1, shell_2);\n+\n+                      // Symmetry 1 <--> 2\n+                      if (iShell_1 != iShell_2)\n+                        FillERIsBlock(ERIsSymm, DMAT, subMatrix2, shell_3, shell_4, shell_2, shell_1);\n+\n+                      // Symmetry 3 <--> 4\n+                      if (iShell_3 != iShell_4)\n+                        FillERIsBlock(ERIsSymm, DMAT, subMatrix2, shell_4, shell_3, shell_1, shell_2);\n+\n+                      // Symmetry 1 <--> 2 and 3 <--> 4\n+                      if (iShell_1 != iShell_2 && iShell_3 != iShell_4)\n+                        FillERIsBlock(ERIsSymm, DMAT, subMatrix2, shell_4, shell_3, shell_2, shell_1);\n+                    }\n+\n+                    // End fill ERIs matrix\n+                  } // End loop over shell 2\n+                } // End loop over shell 1\n+              } // End loop over shell 4\n+            } // End loop over shell 3\n+            \n+            #pragma omp critical\n+            { // Begin omp critical\n+              \n+              // Add contributions of the (1, 2) <--> (3, 4) symmetry to ERIs matrix\n+              for (int i = 0; i < DMAT.size1(); i++)\n+                for (int j = i; j < DMAT.size2(); j++)\n+                  _ERIs(i, j) += ERIsSymm(i, j);\n+              \n+            } // End omp critical\n+          \n+          } // End omp parallel\n+\n+          // Fill lower triangular part using symmetry\n+          for (int i = 0; i < DMAT.size1(); i++)\n+            for (int j = i + 1; j < DMAT.size2(); j++)\n+              _ERIs(j, i) = _ERIs(i, j);\n+\n+          CalculateEnergy(DMAT.data());\n+          return;\n+        }\n+        \n+        \n+        void ERIs::FillERIsBlock(ub::matrix<double> &ERIsCur, const ub::matrix<double> &DMAT, const ub::matrix<double> &subMatrix, const AOShell *shell_1, const AOShell *shell_2, const AOShell *shell_3, const AOShell *shell_4) {\n+\n+          for (int iFunc_3 = 0; iFunc_3 < shell_3->getNumFunc(); iFunc_3++) {\n+            int ind_3 = shell_3->getStartIndex() + iFunc_3;\n+            for (int iFunc_4 = 0; iFunc_4 < shell_4->getNumFunc(); iFunc_4++) {\n+              int ind_4 = shell_4->getStartIndex() + iFunc_4;\n+\n+              // Symmetry\n+              if (ind_3 > ind_4)\n+                continue;\n+\n+              // Column index in the current sub-matrix\n+              int ind_subm_34 = shell_3->getNumFunc() * iFunc_4 + iFunc_3;\n+\n+              for (int iFunc_1 = 0; iFunc_1 < shell_1->getNumFunc(); iFunc_1++) {\n+                int ind_1 = shell_1->getStartIndex() + iFunc_1;\n+                for (int iFunc_2 = 0; iFunc_2 < shell_2->getNumFunc(); iFunc_2++) {\n+                  int ind_2 = shell_2->getStartIndex() + iFunc_2;\n+\n+                  // Symmetry\n+                  if (ind_1 > ind_2)\n+                    continue;\n+\n+                  // Row index in the current sub-matrix\n+                  int ind_subm_12 = shell_1->getNumFunc() * iFunc_2 + iFunc_1;\n+\n+                  // Fill ERIs matrix\n+                  ERIsCur(ind_3, ind_4) += (ind_1 == ind_2 ? 1.0 : 2.0) * DMAT(ind_1, ind_2) * subMatrix(ind_subm_12, ind_subm_34);\n+                } // End loop over functions in shell 2\n+              } // End loop over functions in shell 1\n+            } // End loop over functions in shell 4\n+          } // End loop over functions in shell 3\n+        }\n+        \n+        \n+        void ERIs::CalculateERIsDiagonals(const AOBasis& dftbasis) {\n+          \n+          // Number of shells\n+          int numShells = dftbasis.getNumofShells();\n+          // Total number of functions\n+          int dftBasisSize = dftbasis.AOBasisSize();\n+          \n+          _diagonals = ub::zero_matrix<double>(dftBasisSize);\n+          \n+          for (int iShell_1 = 0; iShell_1 < numShells; iShell_1++) {\n+            const AOShell* shell_1 = dftbasis.getShell(iShell_1);\n+            for (int iShell_2 = iShell_1; iShell_2 < numShells; iShell_2++) {\n+              const AOShell* shell_2 = dftbasis.getShell(iShell_2);\n+              \n+              // Get the current 4c block\n+              ub::matrix<double> subMatrix = ub::zero_matrix<double>(shell_1->getNumFunc() * shell_1->getNumFunc(), shell_2->getNumFunc() * shell_2->getNumFunc());\n+              bool nonzero = _fourcenter.FillFourCenterRepBlock(subMatrix, shell_1, shell_1, shell_2, shell_2);\n+              \n+              if (!nonzero)\n+                continue;\n+              \n+              int index = 0; // Diagonal index\n+              \n+              for (int iFunc_1 = 0; iFunc_1 < shell_1->getNumFunc(); iFunc_1++) {\n+                int ind_1 = shell_1->getStartIndex() + iFunc_1;\n+                for (int iFunc_2 = 0; iFunc_2 < shell_2->getNumFunc(); iFunc_2++) {\n+                  int ind_2 = shell_2->getStartIndex() + iFunc_2;\n+\n+                  // Symmetry\n+                  if (ind_1 > ind_2)\n+                    continue;\n+\n+                  // Begin fill product matrix\n+                  \n+                  _diagonals(ind_1, ind_2) = subMatrix(index, index);\n+                  \n+                  // Symmetry\n+                  if (ind_1 != ind_2)\n+                    _diagonals(ind_2, ind_1) = _diagonals(ind_1, ind_2);\n+                  \n+                  // End fill product matrix\n+                  \n+                  index++;\n+                } // End loop over functions in shell 2\n+              } // End loop over functions in shell 1\n+            } // End loop over shell 2\n+          } // End loop over shell 1\n+        }\n+        \n+\n+        bool ERIs::CheckScreen(double eps, const AOShell* shell_1, const AOShell* shell_2, const AOShell* shell_3, const AOShell* shell_4) {\n+          \n+          if (!_with_screening)\n+            return false;\n+          \n+          for (int iFunc_3 = 0; iFunc_3 < shell_3->getNumFunc(); iFunc_3++) {\n+            int ind_3 = shell_3->getStartIndex() + iFunc_3;\n+            for (int iFunc_4 = 0; iFunc_4 < shell_4->getNumFunc(); iFunc_4++) {\n+              int ind_4 = shell_4->getStartIndex() + iFunc_4;\n+\n+              // Symmetry\n+              if (ind_3 > ind_4)\n+                continue;\n+\n+              for (int iFunc_1 = 0; iFunc_1 < shell_1->getNumFunc(); iFunc_1++) {\n+                int ind_1 = shell_1->getStartIndex() + iFunc_1;\n+                for (int iFunc_2 = 0; iFunc_2 < shell_2->getNumFunc(); iFunc_2++) {\n+                  int ind_2 = shell_2->getStartIndex() + iFunc_2;\n+\n+                  // Symmetry\n+                  if (ind_1 > ind_2)\n+                    continue;\n+\n+                  // Cauchy–Schwarz\n+                  // <ab|cd> <= sqrt(<ab|ab>) * sqrt(<cd|cd>)\n+                  double ub = std::sqrt(_diagonals(ind_1, ind_2) * _diagonals(ind_3, ind_4));","path":"src/libxtp/ERIs.cc","position":277,"original_position":277,"commit_id":"b0d8c16d8d1ca42cccf88d3d1036dc3b58af9a02","original_commit_id":"b0d8c16d8d1ca42cccf88d3d1036dc3b58af9a02","user":{"login":"JensWehner","id":12139113,"avatar_url":"https://avatars3.githubusercontent.com/u/12139113?v=4","gravatar_id":"","url":"https://api.github.com/users/JensWehner","html_url":"https://github.com/JensWehner","followers_url":"https://api.github.com/users/JensWehner/followers","following_url":"https://api.github.com/users/JensWehner/following{/other_user}","gists_url":"https://api.github.com/users/JensWehner/gists{/gist_id}","starred_url":"https://api.github.com/users/JensWehner/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JensWehner/subscriptions","organizations_url":"https://api.github.com/users/JensWehner/orgs","repos_url":"https://api.github.com/users/JensWehner/repos","events_url":"https://api.github.com/users/JensWehner/events{/privacy}","received_events_url":"https://api.github.com/users/JensWehner/received_events","type":"User","site_admin":false},"body":"use <ab|ab>*<cd|cd>< eps^2 instead because sqrt are expensive","created_at":"2018-03-29T10:07:57Z","updated_at":"2018-03-29T10:18:18Z","html_url":"https://github.com/votca/xtp/pull/93#discussion_r178010739","pull_request_url":"https://api.github.com/repos/votca/xtp/pulls/93","author_association":"MEMBER","_links":{"self":{"href":"https://api.github.com/repos/votca/xtp/pulls/comments/178010739"},"html":{"href":"https://github.com/votca/xtp/pull/93#discussion_r178010739"},"pull_request":{"href":"https://api.github.com/repos/votca/xtp/pulls/93"}}},"pull_request":{"url":"https://api.github.com/repos/votca/xtp/pulls/93","id":174006473,"html_url":"https://github.com/votca/xtp/pull/93","diff_url":"https://github.com/votca/xtp/pull/93.diff","patch_url":"https://github.com/votca/xtp/pull/93.patch","issue_url":"https://api.github.com/repos/votca/xtp/issues/93","number":93,"state":"open","locked":false,"title":"4centers onthefly","user":{"login":"JavierSijen","id":29124772,"avatar_url":"https://avatars2.githubusercontent.com/u/29124772?v=4","gravatar_id":"","url":"https://api.github.com/users/JavierSijen","html_url":"https://github.com/JavierSijen","followers_url":"https://api.github.com/users/JavierSijen/followers","following_url":"https://api.github.com/users/JavierSijen/following{/other_user}","gists_url":"https://api.github.com/users/JavierSijen/gists{/gist_id}","starred_url":"https://api.github.com/users/JavierSijen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/JavierSijen/subscriptions","organizations_url":"https://api.github.com/users/JavierSijen/orgs","repos_url":"https://api.github.com/users/JavierSijen/repos","events_url":"https://api.github.com/users/JavierSijen/events{/privacy}","received_events_url":"https://api.github.com/users/JavierSijen/received_events","type":"User","site_admin":false},"body":"Implementation of direct 4c integrals.\r\n\r\nDONE;\r\nDFT\r\n\r\nTODO:\r\nDFT prescreen\r\noptions\r\nGW? 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