fix conflicts

input/methods

@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F      T      F    F
 # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
-         F          F              F               F                 F           F
+  F     F     F     F        F      F
 # G0T0 evGT qsGT 
   F    F    F
 # * unrestricted version available

input/options

@@ -5,9 +5,9 @@
 # CC: maxSCF thresh   DIIS n_diis
       64     0.0000001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-        F   T       T       T              T 
+        T   T       T       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
-      256    0.00001 T    5      T   0.0 3      F
+      256    0.00001 T    5      T   0.0 0      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
       256     0.00001  T  5     T   0.01 F      F     F  F 
 # GT: maxSCF thresh  DIIS n_diis lin eta TDA_T reg
@@ -15,4 +15,4 @@
 # ACFDT: AC Kx  XBS
          F  T   T
 # BSE: BSE dBSE dTDA evDyn ppBSE BSE2
-        F    F    T    F   F     F
+        T    F    T    F   F     F

src/GW/BSE2_static_kernel_KB.f90

@@ -53,7 +53,7 @@ subroutine BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
               KB2_sta(ia,jb) =  KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
 
               dem = + (eW(c) - eW(k))
-              num = 2d0*W(b,c,i,k)*W(a,k,b,c) 
+              num = 2d0*W(b,c,i,k)*W(a,k,j,c) 
 
               KB2_sta(ia,jb) =  KB2_sta(ia,jb) + num*dem/(dem**2 + eta**2)
 

src/utils/wrap_lapack.f90

@@ -19,8 +19,15 @@ subroutine diagonalize_general_matrix(N,A,WR,VR)
 
 ! Memory allocation
 
-  lwork = 4*N
-  allocate(WI(N),VL(N,N),work(lwork))
+  allocate(work(1),WI(N),VL(N,N))
+  
+  lwork = -1
+  call dgeev('V','V',N,A,N,WR,WI,VL,N,VR,N,work,lwork,info)
+  lwork = int(work(1))
+
+  deallocate(work)
+
+  allocate(work(lwork))
 
   call dgeev('V','V',N,A,N,WR,WI,VL,N,VR,N,work,lwork,info)
 
@@ -49,8 +56,15 @@ subroutine diagonalize_matrix(N,A,e)
 
 ! Memory allocation
 
-  allocate(work(3*N))
-  lwork = size(work)
+  allocate(work(1))
+  
+  lwork = -1
+  call dsyev('V','U',N,A,N,e,work,lwork,info)
+  lwork = int(work(1))
+
+  deallocate(work)
+
+  allocate(work(lwork))
 
   call dsyev('V','U',N,A,N,e,work,lwork,info)