GF clean up

input/options

@@ -7,7 +7,7 @@
 # CIS/TDHF/BSE: singlet triplet
                 T       T
 # GF: maxSCF thresh  DIIS n_diis lin renorm
-      256    0.00001 T    5      T   3 
+      256    0.00001 T    5      F   3 
 # GW: maxSCF thresh  DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta     
       256    0.00001    T  5     F      F     T   F   F   F   T    0.000   
 # ACFDT: AC Kx  XBS

src/QuAcK/G0F2.f90

@@ -19,6 +19,7 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
 ! Local variables
 
   double precision              :: eps
+  double precision              :: VV
   double precision,allocatable  :: eGF2(:)
   double precision,allocatable  :: Bpp(:,:)
   double precision,allocatable  :: Z(:)
@@ -41,16 +42,17 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
   ! Frequency-dependent second-order contribution
 
   Bpp(:,:) = 0d0
+  Z(:)     = 0d0
 
   do p=nC+1,nBas-nR
     do i=nC+1,nO
       do j=nC+1,nO
         do a=nO+1,nBas-nR
 
-          eps = eGF2(p) + e0(a) - e0(i) - e0(j)
+          eps = e0(p) + e0(a) - e0(i) - e0(j)
-
+          VV  = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
-          Bpp(p,1) = Bpp(p,1) &
+          Bpp(p,1) = Bpp(p,1) + VV/eps
-                   + (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
+          Z(p)     = Z(p)     + VV/eps**2
 
         end do
       end do
@@ -62,49 +64,17 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
       do a=nO+1,nBas-nR
         do b=nO+1,nBas-nR
 
-          eps = eGF2(p) + e0(i) - e0(a) - e0(b)
+          eps = e0(p) + e0(i) - e0(a) - e0(b)
-
+          VV  = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
-          Bpp(p,2) = Bpp(p,2) &
+          Bpp(p,2) = Bpp(p,2) + VV/eps
-                   + (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
+          Z(p)     = Z(p)     + VV/eps**2
 
         end do
       end do
     end do
   end do
 
-  ! Compute the renormalization factor
+  Z(:) = 1d0/(1d0 + Z(:))
-
-  Z(:) = 0d0
-
-  do p=nC+1,nBas-nR
-    do i=nC+1,nO
-      do j=nC+1,nO
-        do a=nO+1,nBas-nR
-
-          eps = eGF2(p) + e0(a) - e0(i) - e0(j)
-
-          Z(p) = Z(p) - (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps**2
-
-        end do
-      end do
-    end do
-  end do
-
-  do p=nC+1,nBas-nR
-    do i=nC+1,nO
-      do a=nO+1,nBas-nR
-        do b=nO+1,nBas-nR
-
-          eps = eGF2(p) + e0(i) - e0(a) - e0(b)
-
-          Z(p) = Z(p) - (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps**2
-
-        end do
-      end do
-    end do
-  end do
-
-  Z(:) = 1d0/(1d0 - Z(:))
 
   if(linearize) then
 
@@ -117,6 +87,6 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
   end if
   ! Print results
 
-  call print_G0F2(nBas,nO,e0,eGF2)
+  call print_G0F2(nBas,nO,e0,eGF2,Z)
 
 end subroutine G0F2

src/QuAcK/print_G0F2.f90

@@ -1,4 +1,4 @@
-subroutine print_G0F2(nBas,nO,eHF,eGF2)
+subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
 
 ! Print one-electron energies and other stuff for G0F2
 
@@ -9,8 +9,9 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2)
   integer,intent(in)                 :: nO
   double precision,intent(in)        :: eHF(nBas)
   double precision,intent(in)        :: eGF2(nBas)
+  double precision,intent(in)        :: Z(nBas)
 
-  integer                            :: x
+  integer                            :: p
   integer                            :: HOMO
   integer                            :: LUMO
   double precision                   :: Gap
@@ -19,27 +20,27 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2)
 
   HOMO = nO
   LUMO = HOMO + 1
-  Gap = eGF2(LUMO)-eGF2(HOMO)
+  Gap = eGF2(LUMO) - eGF2(HOMO)
 
 ! Dump results
 
-  write(*,*)'-------------------------------------------'
+  write(*,*)'--------------------------------------------------------'
   write(*,*)' Frequency-dependent G0F2 calculation'
-  write(*,*)'-------------------------------------------'
+  write(*,*)'--------------------------------------------------------'
-  write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
+  write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
-            '|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|'
+            '|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|','Z','|'
-  write(*,*)'-------------------------------------------'
+  write(*,*)'--------------------------------------------------------'
 
-  do x=1,nBas
+  do p=1,nBas
-    write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
+    write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
-    '|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
+    '|',p,'|',eHF(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
   enddo
 
-  write(*,*)'-------------------------------------------'
+  write(*,*)'--------------------------------------------------------'
   write(*,'(2X,A27,F15.6)') 'G0F2  HOMO      energy (eV):',eGF2(HOMO)*HaToeV
   write(*,'(2X,A27,F15.6)') 'G0F2  LUMO      energy (eV):',eGF2(LUMO)*HaToeV
   write(*,'(2X,A27,F15.6)') 'G0F2  HOMO-LUMO gap    (eV):',Gap*HaToeV
-  write(*,*)'-------------------------------------------'
+  write(*,*)'--------------------------------------------------------'
   write(*,*)
 
 end subroutine print_G0F2