more modifications in the final print for eDFT_UKS

input/basis

@@ -1,9 +1,25 @@
-1   3
+1  10
-S   3
+S   4
-  1     38.3600000              0.0238090        
+  1    528.5000000              0.0009400        
-  2      5.7700000              0.1548910        
+  2     79.3100000              0.0072140        
-  3      1.2400000              0.4699870        
+  3     18.0500000              0.0359750        
+  4      5.0850000              0.1277820        
 S   1
-  1      0.2976000              1.0000000        
+  1      1.6090000              1.0000000        
+S   1
+  1      0.5363000              1.0000000        
+S   1
+  1      0.1833000              1.0000000        
 P   1
-  1      1.2750000              1.0000000
+  1      5.9940000              1.0000000        
+P   1
+  1      1.7450000              1.0000000        
+P   1
+  1      0.5600000              1.0000000        
+D   1
+  1      4.2990000              1.0000000        
+D   1
+  1      1.2230000              1.0000000        
+F   1
+  1      2.6800000              1.0000000
+

input/dft

@@ -6,7 +6,7 @@
 # GGA          = 2: RB88
 # Hybrid       = 4
 # Hartree-Fock = 666
-  1 US51
+  1 UCC
 # correlation rung: 
 # Hartree      = 0
 # LDA          = 1: RVWN5,RMFL20

input/weight

@@ -1,9 +1,25 @@
-1   3
+1  10
-S   3
+S   4
-  1     38.3600000              0.0238090        
+  1    528.5000000              0.0009400        
-  2      5.7700000              0.1548910        
+  2     79.3100000              0.0072140        
-  3      1.2400000              0.4699870        
+  3     18.0500000              0.0359750        
+  4      5.0850000              0.1277820        
 S   1
-  1      0.2976000              1.0000000        
+  1      1.6090000              1.0000000        
+S   1
+  1      0.5363000              1.0000000        
+S   1
+  1      0.1833000              1.0000000        
 P   1
-  1      1.2750000              1.0000000
+  1      5.9940000              1.0000000        
+P   1
+  1      1.7450000              1.0000000        
+P   1
+  1      0.5600000              1.0000000        
+D   1
+  1      4.2990000              1.0000000        
+D   1
+  1      1.2230000              1.0000000        
+F   1
+  1      2.6800000              1.0000000
+

src/eDFT/RCC_lda_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
+subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
 
 ! Compute the restricted version of the curvature-corrected exchange ensemble derivative
 
@@ -9,6 +9,8 @@ subroutine RCC_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)
@@ -35,9 +37,9 @@ subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
 
 ! Single excitation parameters
 
-  a1 = 0.0d0
+!  a1 = 0.0d0
-  b1 = 0.0d0
+!  b1 = 0.0d0
-  c1 = 0.0d0
+!  c1 = 0.0d0
 
 ! Parameters for H2 at equilibrium
 
@@ -47,9 +49,9 @@ subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
 
 ! Parameters for stretch H2
 
-  a2 = + 0.01922622507087411d0
+!  a2 = + 0.01922622507087411d0
-  b2 = - 0.01799647558018601d0
+!  b2 = - 0.01799647558018601d0
-  c2 = - 0.022945430666782573d0
+!  c2 = - 0.022945430666782573d0
 
 ! Parameters for He
 
@@ -57,6 +59,14 @@ subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
 ! b2 = 2.715266992840757d0
 ! c2 = 2.1634223380633086d0
 
+  a1 = aCC_w1(1)
+  b1 = aCC_w1(2)
+  c1 = aCC_w1(3)
+ 
+  a2 = aCC_w2(1)
+  b2 = aCC_w2(2)
+  c2 = aCC_w2(3)
+
   w1 = wEns(2)
   w2 = wEns(3)
 

src/eDFT/RCC_lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
+subroutine RCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
 
 ! Compute the restricted version of the curvature-corrected exchange functional
 
@@ -9,6 +9,8 @@ subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
 
   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)   :: rho(nGrid)
@@ -28,9 +30,9 @@ subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
 
 ! Single excitation parameter
 
-  a1 = 0.0d0
+!  a1 = 0.0d0
-  b1 = 0.0d0
+!  b1 = 0.0d0
-  c1 = 0.0d0
+!  c1 = 0.0d0
 
 ! Parameters for H2 at equilibrium
 
@@ -40,9 +42,9 @@ subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
 
 ! Parameters for stretch H2
 
-  a2 = + 0.01922622507087411d0
+!  a2 = + 0.01922622507087411d0
-  b2 = - 0.01799647558018601d0
+!  b2 = - 0.01799647558018601d0
-  c2 = - 0.022945430666782573d0
+!  c2 = - 0.022945430666782573d0
 
 ! Parameters for He
 
@@ -50,6 +52,15 @@ subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
 ! b2 = 2.715266992840757d0
 ! c2 = 2.1634223380633086d0
 
+  a1 = aCC_w1(1)
+  b1 = aCC_w1(2)
+  c1 = aCC_w1(3)
+ 
+  a2 = aCC_w2(1)
+  b2 = aCC_w2(2)
+  c2 = aCC_w2(3)
+
+
   w1 = wEns(2)
   Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
 

src/eDFT/RCC_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
+subroutine RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
 
 ! Compute the restricted version of the curvature-corrected exchange functional
 
@@ -9,6 +9,8 @@ subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 
   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)
@@ -30,9 +32,9 @@ subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 
 ! Single excitation parameter
 
-  a1 = 0.0d0
+!  a1 = 0.0d0
-  b1 = 0.0d0
+!  b1 = 0.0d0
-  c1 = 0.0d0
+!  c1 = 0.0d0
 
 ! Parameters for H2 at equilibrium
 
@@ -42,9 +44,9 @@ subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 
 ! Parameters for stretch H2
 
-  a2 = + 0.01922622507087411d0
+!  a2 = + 0.01922622507087411d0
-  b2 = - 0.01799647558018601d0
+!  b2 = - 0.01799647558018601d0
-  c2 = - 0.022945430666782573d0
+!  c2 = - 0.022945430666782573d0
 
 ! Parameters for He
 
@@ -52,6 +54,19 @@ subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
 ! b2 = 2.715266992840757d0
 ! c2 = 2.1634223380633086d0
 
+
+
+  a1 = aCC_w1(1)
+  b1 = aCC_w1(2)
+  c1 = aCC_w1(3)
+ 
+
+
+  a2 = aCC_w2(1)
+  b2 = aCC_w2(2)
+  c2 = aCC_w2(3)
+
+
   w1 = wEns(2)
   Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
 

src/eDFT/RCC_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
+subroutine RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Compute the restricted version of the curvature-corrected exchange potential
 
@@ -9,6 +9,8 @@ subroutine RCC_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
@@ -30,9 +32,9 @@ subroutine RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Single excitation parameter
 
-  a1 = 0.0d0
+!  a1 = 0.0d0
-  b1 = 0.0d0
+!  b1 = 0.0d0
-  c1 = 0.0d0
+!  c1 = 0.0d0
 
 ! Parameters for H2 at equilibrium
 
@@ -42,9 +44,9 @@ subroutine RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
 
 ! Parameters for stretch H2
 
-  a2 = + 0.01922622507087411d0
+!  a2 = + 0.01922622507087411d0
-  b2 = - 0.01799647558018601d0
+!  b2 = - 0.01799647558018601d0
-  c2 = - 0.022945430666782573d0
+!  c2 = - 0.022945430666782573d0
 
 ! Parameters for He
 
@@ -52,6 +54,18 @@ subroutine RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
 ! b2 = 2.715266992840757d0
 ! c2 = 2.1634223380633086d0
 
+! Parameters for He N -> N-1
+
+  a1 = aCC_w1(1)
+  b1 = aCC_w1(2)
+  c1 = aCC_w1(3)
+ 
+! Parameters for He N -> N+1
+
+  a2 = aCC_w2(1)
+  b2 = aCC_w2(2)
+  c2 = aCC_w2(3)
+
   w1 = wEns(2)
   Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
 

src/eDFT/UCC_lda_exchange_individual_energy.f90

@@ -9,7 +9,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 
   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)

src/eDFT/eDFT_UKS.f90

@@ -238,8 +238,9 @@ 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(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
+      call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
-                              AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
+                              Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
+                              Fx(:,:,ispin),FxHF(:,:,ispin))
     end do
 
 !   Compute correlation potential

src/eDFT/lda_exchange_individual_energy.f90

@@ -40,7 +40,7 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_
 
     case ('RCC')
 
-      call RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
+      call RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),rho(:),Ex)
 
     case ('UCC')
 

src/eDFT/print_unrestricted_individual_energy.f90

@@ -133,72 +133,103 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
   write(*,*)
 
 !------------------------------------------------------------------------
-! Total and Excitation energies
+! Total Energy and IP and EA
 !------------------------------------------------------------------------
 
   write(*,'(A60)')           '-------------------------------------------------'
-  write(*,'(A60)')           ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES '
+  write(*,'(A60)')           ' IP and EA FROM AUXILIARY ENERGIES '
   write(*,'(A60)')           '-------------------------------------------------'
 
-  do iEns=2,nEns
+    write(*,'(A40,F16.10,A3)') ' Ionization Potential  1 -> 2 :',Omaux(2)+OmxcDD(2),' au'
-    write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy  1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(iEns), ' au'
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(2), ' au'
-    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(iEns), ' au'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(2), ' au'
-    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(iEns), ' au'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(2), ' au'
-    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(iEns),' au'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(2),' au'
     write(*,*)
-  end do
+    write(*,'(A40,F16.10,A3)') ' Electronic Affinity  1 -> 3 :',Omaux(3)+OmxcDD(3),' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(3),' au'
+    write(*,*)
+
   write(*,'(A60)')           '-------------------------------------------------'
   write(*,*)
 
-  do iEns=2,nEns
+    write(*,'(A40,F16.10,A3)') ' Ionization Potential  1 -> 2 :',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
-    write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy  1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(iEns)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(2)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(iEns)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(2)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(iEns)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(2)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(iEns)*HaToeV,' eV'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(2)*HaToeV,' eV'
     write(*,*)
-  end do
+    write(*,'(A40,F16.10,A3)') ' Electronic Affinity  1 -> 3 :',(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') ' auxiliary energy contribution  : ',Omaux(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        x  ensemble derivative  : ',OmxDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '        c  ensemble derivative  : ',OmcDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '       xc  ensemble derivative  : ',OmxcDD(3)*HaToeV,' eV'
+    write(*,*)
+
   write(*,'(A60)')           '-------------------------------------------------'
   write(*,*)
 
   write(*,'(A60)')           '-------------------------------------------------'
-  write(*,'(A60)')           ' EXCITATION ENERGIES FROM INDIVIDUAL ENERGIES '
+  write(*,'(A60)')           ' IP and EA FROM INDIVIDUAL ENERGIES '
   write(*,'(A60)')           '-------------------------------------------------'
   do iEns=1,nEns
     write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
   end do
   write(*,'(A60)')           '-------------------------------------------------'
 
-  do iEns=2,nEns
+    write(*,'(A40,F16.10,A3)') ' Ionization Potential  1 -> 2 :',Om(2),    ' au'
-    write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy  1 ->',iEns,': ',Om(iEns),    ' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(iEns),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(2),   ' au'
-    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(iEns),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(2),   ' au'
-    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(iEns),  ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(2),  ' au'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(iEns), ' au'
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(2), ' au'
-    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(iEns), ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(2), ' au'
-    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(iEns),' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(2),' au'
     write(*,*)
-  end do
+    write(*,'(A40,F16.10,A3)') ' Electronic Affinity  1 -> 3 :',Om(3),    ' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(3),   ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(3),  ' au'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(3), ' au'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(3),' au'
+    write(*,*)
+
   write(*,'(A60)')           '-------------------------------------------------'
 
-  do iEns=2,nEns
+    write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2 :',Om(2)*HaToeV,    ' eV'
-    write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy  1 ->',iEns,': ',Om(iEns)*HaToeV,    ' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(iEns)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(2)*HaToeV,   ' eV'
-    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(iEns)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(2)*HaToeV,   ' eV'
-    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(iEns)*HaToeV,  ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(2)*HaToeV,  ' eV'
     write(*,*)
-    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(iEns)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(2)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(iEns)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(2)*HaToeV, ' eV'
-    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(iEns)*HaToeV,' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(2)*HaToeV,' eV'
     write(*,*)
-  end do
+    write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3 :',Om(3)*HaToeV,    ' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  energy contribution     : ',Omx(3)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  energy contribution     : ',Omc(3)*HaToeV,   ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  energy contribution     : ',Omxc(3)*HaToeV,  ' eV'
+    write(*,*)
+    write(*,'(A44,      F16.10,A3)') '     x  ensemble derivative     : ',OmxDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '     c  ensemble derivative     : ',OmcDD(3)*HaToeV, ' eV'
+    write(*,'(A44,      F16.10,A3)') '    xc  ensemble derivative     : ',OmxcDD(3)*HaToeV,' eV'
+    write(*,*)
+
   write(*,'(A60)')           '-------------------------------------------------'
+ 
   write(*,*)
 
 end subroutine print_unrestricted_individual_energy

src/eDFT/read_options.f90

@@ -108,6 +108,18 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aC
   read(1,*) (aCC_w1(I),I=1,3)
   read(1,*) (aCC_w2(I),I=1,3)
 
+  write(*,*)'----------------------------------------------------------'
+  write(*,*)' parameters for w1-dependant exchange functional coefficient '
+  write(*,*)'----------------------------------------------------------'
+  call matout(3,1,aCC_w1)
+  write(*,*)
+
+  write(*,*)'----------------------------------------------------------'
+  write(*,*)' parameters for w2-dependant exchange functional coefficient '
+  write(*,*)'----------------------------------------------------------'
+  call matout(3,1,aCC_w2)
+  write(*,*)
+
   write(*,*)'----------------------------------------------------------'
   write(*,*)' Ensemble weights '
   write(*,*)'----------------------------------------------------------'