fix bug in eDFT rcond not initialized

input/dft

@@ -6,7 +6,7 @@
 # GGA          = 2: B88,G96,PBE
 # MGGA         = 3:
 # Hybrid       = 4 HF,B3LYP,PBE
-1 S51  
+1 S51
 # correlation rung: 
 # Hartree      = 0: H
 # LDA          = 1: PW92,VWN3,VWN5,eVWN5
@@ -19,11 +19,11 @@
 # Number of states in ensemble (nEns)
 2
 # occupation numbers
-1 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 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 1 1 1 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 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 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 1 1 1 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 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 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 1 1 1 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 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 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 1 1 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 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 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 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 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 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
@@ -31,7 +31,7 @@
 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 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 
 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 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)
-  0.6 0.0 0.0 
+  0.5 0.0 0.0 
 # Ncentered ? 
 F
 # Parameters for CC weight-dependent exchange functional

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  F   T   F  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 

input/options

@@ -1,11 +1,11 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-      1024   0.00001  T    5      1          1          F         F
+      1024   0.00001  T    5     1          1          F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
       64     0.00001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         F  T       F       T              T 
+         F  T       T       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
       256  0.00001   T    5      T   0.0 3      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
  
 H 0. 0. 0.
-H 0. 0. 1.500000
+H 0. 0. 2.000000

src/CI/CISD.f90

@@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
   write(*,*) 'nH = ',nH
   write(*,*)
 
-  maxH = min(nH,21)
+  maxH = min(nH,41)
 
   ! Memory allocation
 

src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90

@@ -96,13 +96,13 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO
     ! First-order correction 
     
     if(ispin == 1) then 
-      ZDyn(ia)  = dot_product(X,matmul(ZAt+ZAs,X)) 
+      ZDyn(ia)  = - dot_product(X,matmul(ZAt+ZAs,X)) 
-      OmDyn(ia) = dot_product(X,matmul(dTAt+dTAs,X)) - dot_product(X,matmul(TAt+TAs,X))
+      OmDyn(ia) = - dot_product(X,matmul(dTAt+dTAs,X)) + dot_product(X,matmul(TAt+TAs,X)) 
     end if
 
     if(ispin == 2) then 
-      ZDyn(ia)  = dot_product(X,matmul(ZAt-ZAs,X)) 
+      ZDyn(ia)  = - dot_product(X,matmul(ZAt-ZAs,X)) 
-      OmDyn(ia) = dot_product(X,matmul(dTAt-dTAs,X)) - dot_product(X,matmul(TAt-TAs,X))
+      OmDyn(ia) = - dot_product(X,matmul(dTAt-dTAs,X)) + dot_product(X,matmul(TAt-TAs,X)) 
     end if
     
     ZDyn(ia)  = 1d0/(1d0 - ZDyn(ia))

src/GT/dynamic_Tmatrix_A.f90

@@ -67,7 +67,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
             chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
           end do
 
-          TA(ia,jb) = TA(ia,jb) + lambda*chi
+          TA(ia,jb) = TA(ia,jb) - lambda*chi
 
           chi = 0d0
 
@@ -81,7 +81,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
             chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
           end do
 
-          ZA(ia,jb) = ZA(ia,jb) - lambda*chi
+          ZA(ia,jb) = ZA(ia,jb) + lambda*chi
 
         end do
       end do

src/GT/static_Tmatrix_A.f90

@@ -46,13 +46,13 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
           chi = 0d0
 
           do cd=1,nVV
-            eps = - Omega1(cd)
+            eps = + Omega1(cd)
 !           chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
             chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
           enddo
 
           do kl=1,nOO
-            eps = + Omega2(kl)
+            eps = - Omega2(kl)
 !           chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
             chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
           enddo

src/GT/static_Tmatrix_B.f90

@@ -46,13 +46,13 @@ subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
           chi = 0d0
 
           do cd=1,nVV
-            eps = - Omega1(cd)
+            eps = + Omega1(cd)
 !           chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
             chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
           enddo
 
           do kl=1,nOO
-            eps = + Omega2(kl)
+            eps = - Omega2(kl)
 !           chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
             chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
           enddo

src/LR/linear_response_Tmatrix.f90

@@ -47,7 +47,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 ! print*,'TA'
 ! call matout(nS,nS,A_BSE)
 
-  A(:,:) = A(:,:) + A_BSE(:,:)
+  A(:,:) = A(:,:) - A_BSE(:,:)
 
 ! Tamm-Dancoff approximation
 
@@ -68,7 +68,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 !   print*,'TB'
 !   call matout(nS,nS,B_BSE)
 
-    B(:,:) = B(:,:) + B_BSE(:,:)
+    B(:,:) = B(:,:) - B_BSE(:,:)
 
     ! Build A + B and A - B matrices 
 

src/eDFT/eDFT_UKS.f90

@@ -163,6 +163,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
   n_diis          = 0
   F_diis(:,:,:)   = 0d0
   err_diis(:,:,:) = 0d0
+  rcond(:)        = 1d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop
@@ -268,7 +269,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   DIIS extrapolation
 
     n_diis = min(n_diis+1,max_diis)
-    if(minval(rcond(:)) > 1d-7) then
+    if(minval(rcond(:)) > 1d-15) then
       do ispin=1,nspin
         call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, & 
                                 err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))