update eDFT

input/basis

@@ -26,4 +26,5 @@ P   3
 P   1
   1      0.0240300              1.0000000        
 D   1
-  1      0.1239000		1.0000000
+  1      0.1239000              1.0000000
+

input/dft

@@ -19,16 +19,16 @@
 # Number of states in ensemble (nEns)
   3
 # occupation numbers of orbitals
-1 1 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 
-
-1 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  
 1 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 
+
+1 1 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 
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  0.20 0.30 
+  0.00 0.00 
 # Ncentered ? 0 for NO 
  1 
 # Parameters for CC weight-dependent exchange functional

input/weight

@@ -26,4 +26,5 @@ P   3
 P   1
   1      0.0240300              1.0000000        
 D   1
-  1      0.1239000		1.0000000
+  1      0.1239000              1.0000000
+

src/QuAcK/QuAcK.f90

@@ -221,12 +221,12 @@ program QuAcK
 
   if(doSph) then
 
-    call read_integrals_sph(nEl(:),nBas,S,T,V,Hc,ERI_AO)  
+    call read_integrals_sph(nBas,S,T,V,Hc,ERI_AO)  
 
   else
 
     call system('./GoQCaml')
-    call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO)
+    call read_integrals(nBas,S,T,V,Hc,ERI_AO)
 
   end if
 

src/eDFT/eDFT.f90

@@ -123,7 +123,7 @@ program eDFT
   call cpu_time(start_int)
 
   call system('./GoQCaml')
-  call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI)
+  call read_integrals(nBas,S,T,V,Hc,ERI)
 
   call cpu_time(end_int)
 

src/utils/read_integrals.f90

@@ -1,4 +1,4 @@
-subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
+subroutine read_integrals(nBas,S,T,V,Hc,G)
 
 ! Read one- and two-electron integrals from files
 
@@ -12,7 +12,6 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
 ! Local variables
 
   logical                       :: debug
-  integer                       :: nEl(nspin)
   integer                       :: mu,nu,la,si
   double precision              :: Ov,Kin,Nuc,ERI
   double precision              :: lambda