core orbitals can now be used in phaseless calculations

bkesk · Apr 6, 2022 · a4aeb96 · a4aeb96
1 parent 6060be5
commit a4aeb96
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Showing 2 changed files with 5 additions and 1 deletion.
diff --git a/DQMC/Multislater.cpp b/DQMC/Multislater.cpp
@@ -293,7 +293,7 @@ void Multislater::forceBias(std::array<Eigen::MatrixXcd, 2>& psi, Hamiltonian& h
   greenMulti[0] = greenMulti[0].transpose().eval();
   greenMulti[1] = greenMulti[1].transpose().eval();
   for (int i = 0; i < ham.chol.size(); i++) 
-    fb(i) = (greenMulti[0].block(0, 0, norbs, nact)).cwiseProduct(ham.chol[i].block(0, 0, norbs, nact)).sum() + (greenMulti[1].block(0, 0, norbs, nact)).cwiseProduct(ham.chol[i].block(0, 0, norbs, nact)).sum();
+    fb(i) = (greenMulti[0].block(0, 0, norbs, ncore + nact)).cwiseProduct(ham.chol[i].block(0, 0, norbs, ncore + nact)).sum() + (greenMulti[1].block(0, 0, norbs, ncore + nact)).cwiseProduct(ham.chol[i].block(0, 0, norbs, ncore + nact)).sum();
   //for (int i = 0; i < ham.chol.size(); i++) 
   //  fb(i) = (greenMulti[0].block(0, 0, nact, norbs)).cwiseProduct(ham.chol[i].block(0, 0, nact, norbs)).sum() + (greenMulti[1].block(0, 0, nact, norbs)).cwiseProduct(ham.chol[i].block(0, 0, nact, norbs)).sum();
     //fb(i) = (greenMulti[0]).cwiseProduct(ham.chol[i]).sum() + (greenMulti[1]).cwiseProduct(ham.chol[i]).sum();

diff --git a/utils/input.cpp b/utils/input.cpp
@@ -654,6 +654,8 @@ void readDeterminants(std::string input, std::array<std::vector<int>, 2>& ref, s
   for (int i = 0; i < ncore; i++) {
     refDet.setoccA(i, true);
     refDet.setoccB(i, true);
+    ref[0].push_back(i);
+    ref[1].push_back(i);
   }
   VectorXi sizes = VectorXi::Zero(10);
   int numDets = 0;
@@ -770,6 +772,8 @@ void readDeterminantsBinary(std::string input, std::array<std::vector<int>, 2>&
   for (int i = 0; i < ncore; i++) {
     refDet.setoccA(i, true);
     refDet.setoccB(i, true);
+    ref[0].push_back(i);
+    ref[1].push_back(i);
   }
   VectorXi sizes = VectorXi::Zero(10);
   int numDets = 0;