fix bug in URPA

input/dft

@@ -1,5 +1,5 @@
 # Restricted or unrestricted KS calculation
-  UKS
+  eDFT-UKS
 # exchange rung:
 # Hartree      = 0: H
 # LDA          = 1: S51,CC-S51
@@ -28,7 +28,7 @@
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  0.25 0.0
+  0.1 0.0
 # N-centered?
  F 
 # Parameters for CC weight-dependent exchange functional

input/methods

@@ -9,9 +9,9 @@
 # CIS* CIS(D) CID CISD FCI
   F    F      F   F    F
 # RPA* RPAx* ppRPA 
-  F   F    F    
+  F   T    F    
 # G0F2* evGF2* qsGF2* G0F3 evGF3
-  F     F     T      F    F
+  F     F     F      F    F
 # G0W0* evGW* qsGW*
   F    F    F
 # G0T0 evGT qsGT 

input/options

@@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-       1024    0.0000001  T    5      2          1         T         F
+       1024    0.00001  F    5      1          1         F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
@@ -11,7 +11,7 @@
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 
          256   0.0000001   T    5     T  0.0  F      F     F     F   F  
 # ACFDT: AC Kx  XBS
-         F  F   T
+         F  T   T
 # BSE: BSE dBSE dTDA evDyn
         F    T    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
 
 H 0.0 0.0 0.0
-H 0.0 0.0 1.0
+H 0.0 0.0 0.7

src/RPA/URPA.f90

@@ -146,6 +146,13 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
     call unrestricted_ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
                             nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcAC)
 
+    if(exchange_kernel) then
+   
+      EcAC(1) = 0.5d0*EcAC(1)
+      EcAC(2) = 1.5d0*EcAC(2)
+
+    end if
+
     write(*,*)
     write(*,*)'-------------------------------------------------------------------------------'
     write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-conserved) =',EcAC(1)

src/eDFT/eDFT_UKS.f90

@@ -284,14 +284,14 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 !   DIIS extrapolation
 
     n_diis = min(n_diis+1,max_diis)
+    if(minval(rcond(:)) > 1d-7) then
       do ispin=1,nspin
         call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, & 
                                 err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
       end do
-
-!   Reset DIIS if required
-
-    if(minval(rcond(:)) < 1d-15) n_diis = 0
+    else 
+      n_diis = 0
+   end if
 
 !  Transform Fock matrix in orthogonal basis