4-state eDFT

input/dft

@@ -15,7 +15,7 @@
 # Hybrid       = 4: HF,B3LYP,PBE
  1 VWN5
 # quadrature grid SG-n
-  1
+  0
 # Number of states in ensemble (nEns)
   4
 # occupation numbers 
@@ -31,7 +31,7 @@
  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
  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 0.25 0.25
+ 0.00 0.00 0.00
 # N-centered?
  T   
 # Parameters for CC weight-dependent exchange functional

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  T   F   F  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD DCD CCSD CCSD(T) 
@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F     F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  T    F    F       F      F
+  F    F    F       F      F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

src/eDFT/eDFT.f90

@@ -52,7 +52,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
 
   character(len=8)              :: method
   integer                       :: x_rung,c_rung
-  character(len=12)             :: x_DFA ,c_DFA
+  integer                       :: x_DFA,c_DFA
   logical                       :: LDA_centered = .true.
 
   integer                       :: SGn
@@ -80,6 +80,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
 
   integer                       :: i,vmajor,vminor,vmicro
   integer                       :: iBas,iEns,ispin
+  integer                       :: icart,iGrid
 
 ! Output variables
 
@@ -118,14 +119,32 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
 !------------------------------------------------------------------------
 ! Construct quadrature grid
 !------------------------------------------------------------------------
-  call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
+  if(SGn == -1) then
+ 
+    write(*,*) '*** Quadrature grid on atomic sites ! ***' 
+    write(*,*) 
+    nGrid = nNuc
+    allocate(root(ncart,nGrid),weight(nGrid))
 
-  call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
+    do icart=1,ncart
+      do iGrid=1,nGrid
+        root(icart,iGrid) = rNuc(iGrid,icart)
+      end do
+    end do
+    weight(:) = 1d0
 
-  allocate(root(ncart,nGrid),weight(nGrid))
+  else
 
-  call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, & 
+    call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
-                  radial_precision,nRad,nAng,nGrid,weight,root)
+
+    call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
+
+    allocate(root(ncart,nGrid),weight(nGrid))
+
+    call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, & 
+                    radial_precision,nRad,nAng,nGrid,weight,root)
+
+  end if
 
 !------------------------------------------------------------------------
 ! Calculate AO values at grid points

src/eDFT/eDFT_UKS.f90

@@ -9,7 +9,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 ! Input variables
 
   integer,intent(in)            :: x_rung,c_rung
-  character(len=12),intent(in)  :: x_DFA,c_DFA
+  integer,intent(in)            :: x_DFA,c_DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)
@@ -108,21 +108,21 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
 
 ! Select rung for exchange 
 
-  write(*,*)
+! write(*,*)
-  write(*,*) '*******************************************************************'
+! write(*,*) '*******************************************************************'
-  write(*,*) '*                        Exchange rung                            *'
+! write(*,*) '*                        Exchange rung                            *'
-  write(*,*) '*******************************************************************'
+! write(*,*) '*******************************************************************'
 
-  call select_rung(x_rung,x_DFA)
+! call select_rung(x_rung,x_DFA)
 
 ! Select rung for correlation
 
-  write(*,*)
+! write(*,*)
-  write(*,*) '*******************************************************************'
+! write(*,*) '*******************************************************************'
-  write(*,*) '*                       Correlation rung                          *'
+! write(*,*) '*                       Correlation rung                          *'
-  write(*,*) '*******************************************************************'
+! write(*,*) '*******************************************************************'
 
-  call select_rung(c_rung,c_DFA)
+! call select_rung(c_rung,c_DFA)
 
 ! Overall rung
 

src/eDFT/read_options_dft.f90

@@ -17,12 +17,13 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   integer                       :: iParam
   character(len=1)              :: answer
   double precision,allocatable  :: nEl(:)
+  character(len=12)             :: x_func,c_func
 
 ! Output variables
 
   character(len=8),intent(out)  :: method
   integer,intent(out)           :: x_rung,c_rung
-  character(len=12),intent(out) :: x_DFA,c_DFA
+  integer,intent(out)           :: x_DFA,c_DFA
   integer,intent(out)           :: SGn
   integer,intent(out)           :: nEns
   logical,intent(out)           :: doNcentered
@@ -42,8 +43,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   method  = 'eDFT-UKS'
   x_rung  = 1
   c_rung  = 1
-  x_DFA   = 'S51'
+  x_DFA   = 1
-  c_DFA   = 'VWN5'
+  c_DFA   = 1
   SGn     = 0
   wEns(:) = 0d0
 
@@ -52,7 +53,9 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   read(1,*)
   read(1,*) method
 
-! EXCHANGE: read rung of Jacob's ladder
+!---------------------------------------!
+! EXCHANGE: read rung of Jacob's ladder !
+!---------------------------------------!
 
   read(1,*)
   read(1,*)
@@ -60,9 +63,124 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   read(1,*)
   read(1,*)
   read(1,*)
-  read(1,*) x_rung,x_DFA
+  read(1,*) x_rung,x_func
 
-! CORRELATION: read rung of Jacob's ladder
+  select case (x_rung) ! exchange functionals
+ 
+    case (0) ! Hartree
+   
+    select case (x_func)
+
+      case ('H')
+     
+        x_DFA = 1
+     
+      case default
+     
+        call print_warning('!!! Hartree exchange functional not available !!!')
+        stop
+
+    end select
+
+    case (1) ! LDA
+   
+    select case (x_func)
+
+      case ('S51')
+     
+        x_DFA = 1
+     
+      case ('CC-S51')
+     
+        x_DFA = 2
+     
+      case default
+     
+        call print_warning('!!! LDA exchange functional not available !!!')
+        stop
+
+    end select
+
+    case (2) ! GGA
+   
+      select case (x_func)
+ 
+        case ('G96')
+  
+          x_DFA = 1
+  
+        case ('B88')
+  
+          x_DFA = 2
+  
+        case ('PBE')
+  
+          x_DFA = 3
+  
+        case default
+ 
+          call print_warning('!!! GGA exchange functional not available !!!')
+          stop
+
+      end select
+
+    case (3) ! MGGA
+   
+    select case (x_func)
+
+      case default
+
+        call print_warning('!!! MGGA exchange functional not available !!!')
+        stop
+
+    end select
+
+    case (4) ! Hybrid
+   
+      select case (x_func)
+ 
+        case ('HF')
+  
+          x_DFA = 1
+  
+        case ('B3LYP')
+  
+          x_DFA = 2
+  
+        case ('BHHLYP')
+ 
+          x_DFA = 3
+  
+        case ('PBE')
+  
+          x_DFA = 4
+  
+        case default
+ 
+          call print_warning('!!! Hybrid exchange functional not available !!!')
+          stop
+ 
+      end select
+
+    case default
+
+      call print_warning('!!! Exchange rung not available !!!')
+      stop
+
+  end select
+
+! Select rung for exchange 
+
+  write(*,*)
+  write(*,*) '*******************************************************************'
+  write(*,*) '*                        Exchange rung                            *'
+  write(*,*) '*******************************************************************'
+
+  call select_rung(x_rung,x_func)
+
+!------------------------------------------!
+! CORRELATION: read rung of Jacob's ladder !
+!------------------------------------------!
 
   read(1,*)
   read(1,*)
@@ -70,7 +188,128 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
   read(1,*)
   read(1,*)
   read(1,*)
-  read(1,*) c_rung,c_DFA
+  read(1,*) c_rung,c_func
+
+  select case (c_rung) ! correlation functionals
+ 
+    case (0) ! Hartree
+
+      select case (c_func)
+
+        case ('H')
+     
+          c_DFA = 1
+     
+        case default
+     
+          call print_warning('!!! Hartree correlation functional not available !!!')
+          stop
+
+      end select
+
+    case (1) ! LDA
+   
+      select case (c_func)
+ 
+        case ('W38')
+  
+          c_DFA = 1
+  
+        case ('PW92')
+  
+          c_DFA = 2
+  
+        case ('VWN3')
+  
+          c_DFA = 3
+  
+        case ('VWN5')
+  
+          c_DFA = 4
+  
+        case ('eVWN5')
+  
+          c_DFA = 5
+  
+        case default
+ 
+          call print_warning('!!! LDA correlation functional not available !!!')
+          stop
+ 
+      end select
+
+    case (2) ! GGA
+   
+    select case (c_func)
+
+      case ('LYP')
+ 
+        c_DFA = 1
+ 
+      case ('PBE')
+ 
+        c_DFA = 2
+ 
+      case default
+
+        call print_warning('!!! GGA correlation functional not available !!!')
+        stop
+
+    end select
+
+    case (3) ! MGGA
+   
+      select case (c_func)
+ 
+        case default
+ 
+          call print_warning('!!! MGGA correlation functional not available !!!')
+          stop
+ 
+      end select
+
+    case (4) ! Hybrid
+   
+      select case (c_func)
+ 
+        case ('HF')
+  
+          c_DFA = 1
+  
+        case ('B3LYP')
+  
+          c_DFA = 2
+  
+        case ('BHHLYP')
+ 
+          c_DFA = 3
+  
+        case ('PBE')
+  
+          c_DFA = 4
+  
+        case default
+ 
+          call print_warning('!!! Hybrid correlation functional not available !!!')
+          stop
+
+      end select
+
+    case default 
+
+      call print_warning('!!! Correlation rung not available !!!')
+      stop
+
+  end select
+
+! Select rung for correlation
+
+  write(*,*)
+  write(*,*) '*******************************************************************'
+  write(*,*) '*                       Correlation rung                          *'
+  write(*,*) '*******************************************************************'
+
+  call select_rung(c_rung,c_func)
 
 ! Read SG-n grid
 

src/eDFT/unrestricted_correlation_derivative_discontinuity.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_correlation_energy.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_correlation_individual_energy.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)

src/eDFT/unrestricted_correlation_potential.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_exchange_derivative_discontinuity.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)

src/eDFT/unrestricted_exchange_energy.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)

src/eDFT/unrestricted_exchange_individual_energy.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)

src/eDFT/unrestricted_exchange_potential.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
 ! Input variables
 
   integer,intent(in)            :: rung
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)

src/eDFT/unrestricted_gga_correlation_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,11 +26,11 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
   select case (DFA)
 
-    case ('LYP')
+    case (1)
 
       Ec(:,:) = 0d0
 
-    case ('PBE')
+    case (2)
 
       Ec(:,:) = 0d0
 

src/eDFT/unrestricted_gga_correlation_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,11 +26,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
   select case (DFA)
 
-    case ('LYP')
+    case (1)
 
       call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
-    case ('PBE')
+    case (2)
 
       call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 

src/eDFT/unrestricted_gga_correlation_potential.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
   select case (DFA)
 
-    case ('LYP')
+    case (1)
 
       call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
-    case ('PBE')
+    case (2)
 
       call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 

src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,15 +26,15 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
 
   select case (DFA)
 
-    case ('G96')
+    case (1)
 
       ExDD(:) = 0d0
 
-    case ('B88')
+    case (2)
 
       ExDD(:) = 0d0
 
-    case ('PBE')
+    case (3)
 
       ExDD(:) = 0d0
 

src/eDFT/unrestricted_gga_exchange_energy.f90

@@ -8,13 +8,13 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rho(nGrid)
-  double precision,intent(in)   :: drho(3,nGrid)
+  double precision,intent(in)   :: drho(ncart,nGrid)
 
 ! Output variables
 
@@ -22,15 +22,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
   select case (DFA)
 
-    case ('G96')
+    case (1)
 
       call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
-    case ('B88')
+    case (2)
 
       call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
-    case ('PBE')
+    case (3)
 
       call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 

src/eDFT/unrestricted_gga_exchange_individual_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_gga_exchange_potential.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,15 +26,15 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
   select case (DFA)
 
-    case ('G96')
+    case (1)
 
       call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
       
-    case ('B88')
+    case (2)
     
       call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
-    case ('PBE')
+    case (3)
     
       call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 

src/eDFT/unrestricted_hybrid_correlation_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,15 +26,15 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
 
   select case (DFA)
 
-    case ('HF')
+    case (1)
 
       Ec(:,:) = 0d0
 
-    case ('LYP')
+    case (2)
 
       Ec(:,:) = 0d0
 
-    case ('PBE')
+    case (3)
 
       Ec(:,:) = 0d0
 

src/eDFT/unrestricted_hybrid_correlation_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -27,26 +27,26 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
   select case (DFA)
 
-    case('HF') 
+    case(1) 
 
       Ec(:) = 0d0
 
-    case('B3LYP') 
+    case(2) 
 
       aC = 0.81d0
 
-      call unrestricted_lda_correlation_energy('VWN3        ',nEns,wEns,nGrid,weight,rho,EcLDA)
+      call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
-      call unrestricted_gga_correlation_energy('LYP         ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
+      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
 
       Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) 
 
-    case('BHHLYP') 
+    case(3) 
 
-      call unrestricted_gga_correlation_energy('LYP         ',nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
-    case('PBE') 
+    case(4) 
 
-      call unrestricted_gga_correlation_energy('PBE         ',nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
     case default
   

src/eDFT/unrestricted_hybrid_correlation_potential.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -32,32 +32,32 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
 
   select case (DFA)
 
-    case('HF')
+    case(1)
 
       Fc(:,:,:) = 0d0
 
-    case('B3LYP')
+    case(2)
 
       allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
 
       aC = 0.81d0
 
-      call unrestricted_lda_correlation_potential('VWN3        ',nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
+      call unrestricted_lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
-      call unrestricted_gga_correlation_potential('LYP         ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
+      call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
 
       Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
 
-    case('BHHLYP')
+    case(3)
 
       allocate(FcGGA(nBas,nBas,nspin))
 
-      call unrestricted_gga_correlation_potential('LYP         ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
-    case('PBE')
+    case(4)
 
       allocate(FcGGA(nBas,nBas,nspin))
 
-      call unrestricted_gga_correlation_potential('PBE         ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call unrestricted_gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case default
 

src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)
@@ -32,15 +32,15 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
 
   select case (DFA)
 
-    case ('HF')
+    case (1)
 
       ExDD(:) = 0d0
 
-    case ('B3')
+    case (2)
 
       ExDD(:) = 0d0
 
-    case ('PBE')
+    case (3)
 
       ExDD(:) = 0d0
 

src/eDFT/unrestricted_hybrid_exchange_energy.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
@@ -34,34 +34,34 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
 
   select case (DFA) 
 
-    case ('HF')
+    case (1)
 
       call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex)
 
-    case ('B3LYP')
+    case (2)
 
       a0 = 0.20d0
       aX = 0.72d0
   
-      call unrestricted_lda_exchange_energy('S51         ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
+      call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
                                             rho,ExLDA,Cx_choice)
-      call unrestricted_gga_exchange_energy('B88         ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
       call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = ExLDA              & 
          + a0*(ExHF  - ExLDA) &
          + aX*(ExGGA - ExLDA) 
 
-    case ('BHHLYP')
+    case (3)
 
-      call unrestricted_gga_exchange_energy('B88         ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
       call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = 0.5d0*ExHF + 0.5d0*ExGGA
 
-    case ('PBE')
+    case (4)
 
-      call unrestricted_gga_exchange_energy('PBE         ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
+      call unrestricted_gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
       call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
   
       Ex = 0.25d0*ExHF + 0.75d0*ExGGA

src/eDFT/unrestricted_hybrid_exchange_potential.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
@@ -38,12 +38,12 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
 
   select case (DFA)
 
-    case('HF') 
+    case(1) 
 
       call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
       Fx(:,:) = FxHF(:,:)
 
-    case('B3LYP') 
+    case(2) 
 
       allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
 
@@ -59,7 +59,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
               + a0*(FxHF(:,:)  - FxLDA(:,:)) &
               + aX*(FxGGA(:,:) - FxLDA(:,:))  
 
-    case('BHHLYP') 
+    case(3) 
 
       allocate(FxGGA(nBas,nBas))
 
@@ -68,7 +68,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
 
       Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
 
-    case('PBE') 
+    case(4) 
 
       allocate(FxGGA(nBas,nBas))
 

src/eDFT/unrestricted_individual_energy.f90

@@ -10,7 +10,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 ! Input variables
 
   integer,intent(in)            :: x_rung,c_rung
-  character(len=12),intent(in)  :: x_DFA,c_DFA
+  integer,intent(in)            :: x_DFA,c_DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
@@ -212,7 +212,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 
   do iEns=1,nEns
     call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
-                                                    rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),kappa(iEns),Ec(:,iEns))
+                                                    rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),doNcentered,kappa(iEns),Ec(:,iEns))
   end do
 
 !------------------------------------------------------------------------

src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,15 +26,19 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
   select case (DFA)
 
-!   Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
+    case (1)
-
-    case ('W38')
 
       Ec(:,:) = 0d0
 
-!   Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
+    case (2)
 
-    case ('VWN5')
+      Ec(:,:) = 0d0
+
+    case (3)
+
+      Ec(:,:) = 0d0
+
+    case (4)
 
       Ec(:,:) = 0d0
 

src/eDFT/unrestricted_lda_correlation_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -24,27 +24,23 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
 
 !   Hartree-Fock
 
-    case ('HF')
+    case (1)
-
-      Ec(:) = 0d0
-
-    case ('W38')
 
       call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
-    case ('PW92')
+    case (2)
 
       call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
-    case ('VWN3')
+    case (3)
 
       call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
-    case ('VWN5')
+    case (4)
 
       call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
-    case ('C16')
+    case (5)
 
       call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
 

src/eDFT/unrestricted_lda_correlation_individual_energy.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
 ! Input variables
 
   logical,intent(in)            :: LDA_centered
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -27,13 +27,11 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
 
   select case (DFA)
 
-!   Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
+    case (3)
-
-    case ('VWN3')
 
       call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
 
-    case ('VWN5')
+    case (4)
 
       call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
 

src/eDFT/unrestricted_lda_correlation_potential.f90

@@ -7,7 +7,7 @@ include 'parameters.h'
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid
@@ -26,27 +26,23 @@ include 'parameters.h'
 
 !   Hartree-Fock 
 
-    case ('HF')
+    case (1)
-
-      Fc(:,:,:) = 0d0
-
-    case ('W38')
 
       call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
-    case ('PW92')
+    case (2)
 
       call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
-    case ('VWN3')
+    case (3)
 
       call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
-    case ('VWN5')
+    case (4)
 
       call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 
-    case ('C16')
+    case (5)
 
       call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
 

src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)
@@ -32,11 +32,11 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
 
   select case (DFA)
 
-    case ('S51')
+    case (1)
 
       ExDD(:) = 0d0
 
-    case ('CC')
+    case (2)
 
       call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),&
                                                      Cx_choice,doNcentered,kappa,ExDD(:))

src/eDFT/unrestricted_lda_exchange_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   logical,intent(in)            :: LDA_centered
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
@@ -26,11 +26,11 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
 
   select case (DFA)
 
-    case ('S51')
+    case (1)
 
       call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
-    case ('CC')
+    case (2)
 
       call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
 

src/eDFT/unrestricted_lda_exchange_individual_energy.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
 ! Input variables
 
   logical,intent(in)            :: LDA_centered
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)
@@ -31,11 +31,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
 
   select case (DFA)
 
-    case ('S51')
+    case (1)
 
       call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ex)
 
-    case ('CC')
+    case (2)
 
       call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
                                               Cx_choice,doNcentered,kappa,Ex)

src/eDFT/unrestricted_lda_exchange_potential.f90

@@ -9,7 +9,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
 ! Input variables
 
   logical,intent(in)            :: LDA_centered
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   double precision,intent(in)   :: aCC_w1(3)
@@ -29,11 +29,11 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
 
   select case (DFA)
 
-    case ('S51')
+    case (1)
 
       call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
 
-    case ('CC')
+    case (2)
 
       call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
 

src/eDFT/unrestricted_mgga_correlation_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_correlation_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,d
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_correlation_potential.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nB
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_exchange_derivative_discontinuity.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGr
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_exchange_energy.f90

@@ -8,7 +8,7 @@ subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_exchange_individual_energy.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weig
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid

src/eDFT/unrestricted_mgga_exchange_potential.f90

@@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,
 
 ! Input variables
 
-  character(len=12),intent(in)  :: DFA
+  integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
   integer,intent(in)            :: nGrid