modifications for the parameters of the weight-dependent functionnals

src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
+subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
 
 ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
 
@@ -9,6 +9,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
 
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rhow(nGrid)
@@ -59,15 +61,17 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
 
 ! Parameters for He N -> N-1
 
-  a1 = 0.420243d0 
+  a1 = aCC_w1(1)
-  b1 = 0.0700561d0
+  b1 = aCC_w1(2)
-  c1 = -0.288301d0
+  c1 = aCC_w1(3)
+
 
 ! Parameters for He N -> N+1
 
-  a2 = 0.135068d0
+  a2 = aCC_w2(1)
-  b2 = -0.00774769d0
+  b2 = aCC_w2(2)
-  c2 = -0.0278205d0
+  c2 = aCC_w2(3)
+ 
 
 ! Cx coefficient for unrestricted Slater LDA exchange
 

src/eDFT/UCC_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
+subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
 
 ! Compute the unrestricted version of the curvature-corrected exchange functional
 
@@ -9,6 +9,7 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rhow(nGrid)
@@ -54,15 +55,15 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 
 ! Parameters for He N -> N-1
 
-  a1 = 0.420243d0
+  a1 = aCC_w1(1)
-  b1 = 0.0700561d0
+  b1 = aCC_w1(2)
-  c1 = -0.288301d0
+  c1 = aCC_w1(3)
 
 ! Parameters for He N -> N+1
 
-  a2 = 0.135068d0
+  a2 = aCC_w2(1)
-  b2 = -0.00774769d0
+  b2 = aCC_w2(2)
-  c2 = -0.0278205d0
+  c2 = aCC_w2(3)
 
 ! Cx coefficient for unrestricted Slater LDA exchange
 

src/eDFT/UCC_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Compute the unrestricted version of the curvature-corrected exchange potential
 
@@ -9,6 +9,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
 
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -54,15 +56,15 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Parameters for He N -> N-1
 
-  a1 = 0.420243d0
+  a1 = aCC_w1(1)
-  b1 = 0.0700561d0
+  b1 = aCC_w1(2)
-  c1 = -0.288301d0
+  c1 = aCC_w1(3)
  
 ! Parameters for He N -> N+1
 
-  a2 = 0.135068d0
+  a2 = aCC_w2(1)
-  b2 = -0.00774769d0
+  b2 = aCC_w2(2)
-  c2 = -0.0278205d0
+  c2 = aCC_w2(3)
 
 ! Cx coefficient for unrestricted Slater LDA exchange
 

src/eDFT/eDFT_UKS.f90

@@ -238,7 +238,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 !   Compute exchange potential
 
     do ispin=1,nspin
-      call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
+      call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
                               AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
     end do
 
@@ -366,7 +366,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 ! Compute individual energies from ensemble energy
 !------------------------------------------------------------------------
 
-  call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
+  call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
                                       AO,dAO,nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
 
 end subroutine eDFT_UKS

src/eDFT/exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
+subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
 
 ! Compute the exchange part of the derivative discontinuity
 
@@ -11,6 +11,8 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rho
   character(len=12),intent(in)  :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rhow(nGrid)
@@ -35,7 +37,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rho
 
     case(1) 
 
-      call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),ExDD(:))
+      call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
 
 !   GGA functionals
 

src/eDFT/exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, & 
+subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & 
                                       ERI,Pw,P,rhow,drhow,rho,drho,Ex)
 
 ! Compute the exchange individual energy
@@ -13,6 +13,8 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -46,7 +48,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
 
     case(1) 
 
-      call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,ExLDA)
+      call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
 
       Ex = ExLDA
 

src/eDFT/exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
+subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
 
 ! Compute the exchange potential 
 
@@ -12,6 +12,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -45,7 +47,7 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,
 
     case(1) 
 
-      call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+      call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
 !   GGA functionals
 

src/eDFT/lda_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,ExDD)
+subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
 
 ! Compute the exchange LDA part of the derivative discontinuity
 
@@ -10,6 +10,9 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
   character(len=12),intent(in)  :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
+ 
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rhow(nGrid)
@@ -39,11 +42,11 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
 
     case ('RCC')
 
-      call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
+      call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
 
     case ('UCC')
 
-      call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
+      call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
 
     case default
 

src/eDFT/lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
+subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
 
 ! Compute LDA exchange energy for individual states
 
@@ -11,6 +11,8 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
   character(len=12),intent(in)  :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rhow(nGrid)
@@ -42,7 +44,7 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
 
     case ('UCC')
 
-      call UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
+      call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),rho(:),Ex)
 
     case default
 

src/eDFT/lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Select LDA correlation potential
 
@@ -12,6 +12,8 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
   character(len=12),intent(in)  :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -40,11 +42,11 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
 
     case ('RCC')
 
-      call RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+      call RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
     case ('UCC')
 
-      call UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+      call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
     case default
 

src/eDFT/unrestricted_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
+subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,dAO, &
                                           nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
 
 ! Compute unrestricted individual energies as well as excitation energies
@@ -13,6 +13,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  double precision,intent(in)   :: aCC_w1(3)
+  double precision,intent(in)   :: aCC_w2(3)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -116,7 +118,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   do iEns=1,nEns
     do ispin=1,nspin
-      call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,ERI,      &
+      call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI,      &
                                       Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), & 
                                       rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
     end do
@@ -143,7 +145,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   do ispin=1,nspin 
 
-    call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nGrid,weight, &
+    call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
                                            rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,:))
   end do