Merge pull request #1524 from mmorale3/develop

Fix bug in kpoint AFQMC code
QMCPACK · Mar 30, 2019 · e5304ba · e5304ba
2 parents d63e558 + 9be945b
commit e5304ba
Showing 1 changed file with 5 additions and 9 deletions.
diff --git a/src/AFQMC/Hamiltonians/KPFactorizedHamiltonian.cpp b/src/AFQMC/Hamiltonians/KPFactorizedHamiltonian.cpp
@@ -1245,15 +1245,13 @@ HamiltonianOperations KPFactorizedHamiltonian::getHamiltonianOperations_batched(
                                                    {nmo_max,nmo_max*nchol_max});
           using ma::H;
 #if MIXED_PRECISION
-          boost::multi::array<SPComplexType,2> v1_({nmo_per_kp[K],nmo_per_kp[K]});
+          boost::multi::array<SPComplexType,2> v1_({nmo_max,nmo_max});
           ma::product(SPComplexType(-0.5),Likn,H(Likn),SPComplexType(1.0),v1_);
           using std::copy_n;
           boost::multi::array<ComplexType,2> v2_(v1_); 
-          ma::add(ComplexType(1.0),v2_,
-                  ComplexType(1.0),vn0_[K]({0,nmo_per_kp[K]},{0,nmo_per_kp[K]}),
-                  vn0_[K]({0,nmo_per_kp[K]},{0,nmo_per_kp[K]}));
+          ma::add(ComplexType(1.0),v2_,ComplexType(1.0),vn0_[K],vn0_[K]);
 #else
-          ma::product(-0.5,Likn,H(Likn),1.0,vn0_[K]({0,nmo_per_kp[K]},{0,nmo_per_kp[K]}));
+          ma::product(-0.5,Likn,H(Likn),1.0,vn0_[K]);
 #endif
         } else {
           int QmK = QKtok2[Qm][K];
@@ -1269,13 +1267,11 @@ HamiltonianOperations KPFactorizedHamiltonian::getHamiltonianOperations_batched(
                                                    {nmo_max,nmo_max*nchol_max});
           using ma::H;
 #if MIXED_PRECISION
-          boost::multi::array<SPComplexType,2> v1_({nmo_per_kp[K],nmo_per_kp[K]});
+          boost::multi::array<SPComplexType,2> v1_({nmo_max,nmo_max});
           ma::product(SPComplexType(-0.5),L_,H(L_),
                       SPComplexType(1.0),v1_);
           boost::multi::array<ComplexType,2> v2_(v1_); 
-          ma::add(ComplexType(1.0),v2_,
-                  ComplexType(1.0),vn0_[K]({0,nmo_per_kp[K]},{0,nmo_per_kp[K]}),
-                  vn0_[K]({0,nmo_per_kp[K]},{0,nmo_per_kp[K]}));
+          ma::add(ComplexType(1.0),v2_,ComplexType(1.0),vn0_[K],vn0_[K]);
 #else
           ma::product(-0.5,L_,H(L_),1.0,vn0_[K]);
 #endif