rename UAC routines

input/methods

@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F      F      F    F
 # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
-  F     F     T     F        F      F
+  F     F     F     F        F      F
 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
-  F      F      F      F      F      F
+  F      F      F      F      T      F
 # * unrestricted version available

src/GW/GW_UACFDT.f90

@@ -1,5 +1,5 @@
-subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
+subroutine GW_UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
-                              nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
+                     nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
 
 ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
 
@@ -46,12 +46,12 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
   double precision,allocatable  :: rho_RPA(:,:,:,:)
 
   integer                       :: nS_aa,nS_bb,nS_sc
-  double precision,allocatable  :: Omega_sc(:)
+  double precision,allocatable  :: Om_sc(:)
   double precision,allocatable  :: XpY_sc(:,:)
   double precision,allocatable  :: XmY_sc(:,:)
 
   integer                       :: nS_ab,nS_ba,nS_sf
-  double precision,allocatable  :: Omega_sf(:)
+  double precision,allocatable  :: Om_sf(:)
   double precision,allocatable  :: XpY_sf(:,:)
   double precision,allocatable  :: XmY_sf(:,:)
 
@@ -103,7 +103,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
 
     ispin = 1
 
-    allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
+    allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
 
     write(*,*) '------------------------'
     write(*,*) 'Spin-conserved manifold '
@@ -127,10 +127,10 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
       end if
 
       call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
-                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Omega_sc,XpY_sc,XmY_sc)
+                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
 
-      call unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
+      call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
-                                                 ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
+                                     ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
 
       write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
 
@@ -145,7 +145,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
     write(*,*) '-----------------------------------------------------------------------------------'
     write(*,*)
 
-    deallocate(Omega_sc,XpY_sc,XmY_sc)
+    deallocate(Om_sc,XpY_sc,XmY_sc)
 
   end if
  
@@ -157,7 +157,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
 
     ! Memory allocation
 
-    allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
+    allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
 
     write(*,*) '--------------------'
     write(*,*) ' Spin-flip manifold '
@@ -181,10 +181,10 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
       end if
 
       call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
-                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Omega_sf,XpY_sf,XmY_sf)
+                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
 
-      call unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
+      call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
-                                                 ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
+                                     ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
 
       write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
 
@@ -199,7 +199,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
     write(*,*) '-----------------------------------------------------------------------------------'
     write(*,*)
 
-    deallocate(Omega_sf,XpY_sf,XmY_sf)
+    deallocate(Om_sf,XpY_sf,XmY_sf)
 
   end if
 

src/GW/UG0W0.f90

@@ -223,8 +223,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
 
       end if
 
-      call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & 
+      call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & 
-                              nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
+                     nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
 
       write(*,*)
       write(*,*)'-------------------------------------------------------------------------------'

src/GW/evUGW.f90

@@ -271,8 +271,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
 
       end if
 
-      call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
+      call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
-                              eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
+                     eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
 
       write(*,*)
       write(*,*)'-------------------------------------------------------------------------------'

src/GW/qsUGW.f90

@@ -401,8 +401,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
 
       end if
 
-      call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
+      call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
-                              eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
+                     eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
 
       write(*,*)
       write(*,*)'-------------------------------------------------------------------------------'

src/RPA/UACFDT.f90

@@ -0,0 +1,206 @@
+subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
+                  nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
+
+! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
+
+  implicit none
+  include 'parameters.h'
+  include 'quadrature.h'
+
+! Input variables
+
+  logical,intent(in)            :: doXBS
+  logical,intent(in)            :: dRPA
+  logical,intent(in)            :: TDA_W
+  logical,intent(in)            :: TDA
+  logical,intent(in)            :: BSE
+  logical,intent(in)            :: exchange_kernel
+  logical,intent(in)            :: spin_conserved
+  logical,intent(in)            :: spin_flip
+
+  double precision,intent(in)   :: eta
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nC(nspin)
+  integer,intent(in)            :: nO(nspin)
+  integer,intent(in)            :: nV(nspin)
+  integer,intent(in)            :: nR(nspin)
+  integer,intent(in)            :: nS(nspin)
+  double precision,intent(in)   :: eW(nBas,nspin)
+  double precision,intent(in)   :: e(nBas,nspin)
+  double precision,intent(in)   :: ERI_aaaa(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: ERI_aabb(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: ERI_bbbb(nBas,nBas,nBas,nBas)
+
+! Local variables
+
+  integer                       :: ispin
+  integer                       :: isp_W
+  integer                       :: iAC
+  double precision              :: lambda
+  double precision,allocatable  :: Ec(:,:)
+
+  double precision              :: EcRPA
+  double precision,allocatable  :: OmRPA(:)
+  double precision,allocatable  :: XpY_RPA(:,:)
+  double precision,allocatable  :: XmY_RPA(:,:)
+  double precision,allocatable  :: rho_RPA(:,:,:,:)
+
+  integer                       :: nS_aa,nS_bb,nS_sc
+  double precision,allocatable  :: Om_sc(:)
+  double precision,allocatable  :: XpY_sc(:,:)
+  double precision,allocatable  :: XmY_sc(:,:)
+
+  integer                       :: nS_ab,nS_ba,nS_sf
+  double precision,allocatable  :: Om_sf(:)
+  double precision,allocatable  :: XpY_sf(:,:)
+  double precision,allocatable  :: XmY_sf(:,:)
+
+! Output variables
+
+  double precision,intent(out)  :: EcAC(nspin)
+
+! Memory allocation
+
+  allocate(Ec(nAC,nspin))
+
+! Antisymmetrized kernel version
+
+  if(exchange_kernel) then
+
+    write(*,*)
+    write(*,*) '*** Exchange kernel version ***'
+    write(*,*)
+
+  end if
+
+  EcAC(:) = 0d0
+  Ec(:,:) = 0d0
+
+! Compute (singlet) RPA screening 
+
+  isp_W = 1
+  EcRPA = 0d0
+
+  ! Memory allocation
+
+  nS_aa = nS(1)
+  nS_bb = nS(2)
+  nS_sc = nS_aa + nS_bb
+
+  nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
+  nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
+  nS_sf = nS_ab + nS_ba
+
+  allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
+
+  call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
+             ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
+  call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
+
+! Spin-conserved manifold
+
+  if(spin_conserved) then
+
+    ispin = 1
+
+    allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
+
+    write(*,*) '------------------------'
+    write(*,*) 'Spin-conserved manifold '
+    write(*,*) '------------------------'
+    write(*,*) 
+
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
+    write(*,*) '-----------------------------------------------------------------------------------'
+
+    do iAC=1,nAC
+ 
+      lambda = rAC(iAC)
+
+      if(doXBS) then
+
+        call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
+                   ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
+        call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
+
+      end if
+
+      call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
+                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
+
+      call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
+                                     ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
+
+      write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
+
+    end do
+
+    EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
+
+    if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
+
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,*)
+
+    deallocate(Om_sc,XpY_sc,XmY_sc)
+
+  end if
+ 
+! spin-flip manifold
+
+  if(spin_flip) then
+
+    ispin = 2
+
+    ! Memory allocation
+
+    allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
+
+    write(*,*) '--------------------'
+    write(*,*) ' Spin-flip manifold '
+    write(*,*) '--------------------'
+    write(*,*) 
+
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
+    write(*,*) '-----------------------------------------------------------------------------------'
+
+    do iAC=1,nAC
+ 
+      lambda = rAC(iAC)
+
+      if(doXBS) then
+
+        call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
+                   ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
+        call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
+
+      end if
+
+      call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
+                 ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
+
+      call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
+                                     ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
+
+      write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
+
+    end do
+
+    EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
+
+    if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
+
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
+    write(*,*) '-----------------------------------------------------------------------------------'
+    write(*,*)
+
+    deallocate(Om_sf,XpY_sf,XmY_sf)
+
+  end if
+
+end subroutine 

src/RPA/UACFDT_correlation_energy.f90

@@ -1,5 +1,5 @@
-subroutine unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, & 
+subroutine UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, & 
-                                                 ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
+                                     ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
 
 ! Compute the correlation energy via the adiabatic connection formula
 
@@ -230,4 +230,4 @@ subroutine unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,n
        + trace_matrix(nSt,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
        - trace_matrix(nSt,Ap)
 
-end subroutine unrestricted_ACFDT_correlation_energy
+end subroutine 

src/RPA/URPA.f90

@@ -48,7 +48,6 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
 
   double precision              :: rho_sc,rho_sf
   double precision              :: EcRPA(nspin)
-  double precision              :: EcAC(nspin)
 
 ! Hello world
 
@@ -68,7 +67,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
 ! Initialization
 
   EcRPA(:) = 0d0
-  EcAC(:)  = 0d0
+  EcRPA(:)  = 0d0
 
 ! Spin-conserved transitions
 
@@ -143,25 +142,25 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
     write(*,*) '---------------------------------------------------------'
     write(*,*)
 
-    call unrestricted_ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
+    call UACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
-                            nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcAC)
+                nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
 
     if(exchange_kernel) then
    
-      EcAC(1) = 0.5d0*EcAC(1)
+      EcRPA(1) = 0.5d0*EcRPA(1)
-      EcAC(2) = 1.5d0*EcAC(2)
+      EcRPA(2) = 1.5d0*EcRPA(2)
 
     end if
 
     write(*,*)
     write(*,*)'-------------------------------------------------------------------------------'
-    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-conserved) =',EcAC(1)
+    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-conserved) =',EcRPA(1)
-    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-flip)      =',EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-flip)      =',EcRPA(2)
-    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy                  =',EcAC(1) + EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy                  =',EcRPA(1) + EcRPA(2)
-    write(*,'(2X,A50,F20.10)') 'AC@URPA total energy                        =',ENuc + EUHF + EcAC(1) + EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPA total energy                        =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
     write(*,*)'-------------------------------------------------------------------------------'
     write(*,*)
 
   end if
 
-end subroutine URPA
+end subroutine 

src/RPA/URPAx.f90

@@ -47,8 +47,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
   double precision,allocatable  :: XmY_sf(:,:)
 
   double precision              :: rho_sc,rho_sf
-  double precision              :: EcRPAx(nspin)
+  double precision              :: EcRPA(nspin)
-  double precision              :: EcAC(nspin)
 
 ! Hello world
 
@@ -68,8 +67,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
 
 ! Initialization
 
-  EcRPAx(:) = 0d0
+  EcRPA(:) = 0d0
-  EcAC(:)   = 0d0
+  EcRPA(:)   = 0d0
 
 ! Spin-conserved transitions
 
@@ -86,7 +85,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
     allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
 
     call phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & 
-               ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
+               ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
     call print_excitation('URPAx  ',5,nS_sc,Omega_sc)
     call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & 
                                                c,S,Omega_sc,XpY_sc,XmY_sc)
@@ -110,7 +109,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
     allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
 
     call phULR(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
-               ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
+               ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
     call print_excitation('URPAx  ',6,nS_sf,Omega_sf)
     call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
                                                c,S,Omega_sf,XpY_sf,XmY_sf)
@@ -121,21 +120,21 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
 
   if(exchange_kernel) then
 
-    EcRPAx(1) = 0.5d0*EcRPAx(1)
+    EcRPA(1) = 0.5d0*EcRPA(1)
-    EcRPAx(2) = 0.5d0*EcRPAx(2)
+    EcRPA(2) = 0.5d0*EcRPA(2)
 
   else
 
-    EcRPAx(2) = 0d0
+    EcRPA(2) = 0d0
 
   end if
 
   write(*,*)
   write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-conserved) =',EcRPAx(1)
+  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-conserved) =',EcRPA(1)
-  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-flip)      =',EcRPAx(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-flip)      =',EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy                  =',EcRPAx(1) + EcRPAx(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy                  =',EcRPA(1) + EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@URPAx total energy                        =',ENuc + EUHF + EcRPAx(1) + EcRPAx(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@URPAx total energy                        =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,*)
 
@@ -148,18 +147,18 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
     write(*,*) '----------------------------------------------------------'
     write(*,*)
 
-    call unrestricted_ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
+    call UACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
-                            nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcAC)
+                nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
 
     write(*,*)
     write(*,*)'-------------------------------------------------------------------------------'
-    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-conserved) =',EcAC(1)
+    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-conserved) =',EcRPA(1)
-    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-flip)      =',EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-flip)      =',EcRPA(2)
-    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy                  =',EcAC(1) + EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy                  =',EcRPA(1) + EcRPA(2)
-    write(*,'(2X,A50,F20.10)') 'AC@URPAx total energy                        =',ENuc + EUHF + EcAC(1) + EcAC(2)
+    write(*,'(2X,A50,F20.10)') 'AC@URPAx total energy                        =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
     write(*,*)'-------------------------------------------------------------------------------'
     write(*,*)
 
   end if
 
-end subroutine URPAx
+end subroutine