trying to fix merge conflict

src/GF/GGF2_phBSE2_static_kernel_A.f90

@@ -1,162 +0,0 @@
-subroutine GGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
-
-! Compute the resonant part of the static BSE2 matrix
-
-  implicit none
-  include 'parameters.h'
-
-! Input variables
-
-  integer,intent(in)            :: ispin
-  integer,intent(in)            :: nBas,nC,nO,nV,nR,nS
-  double precision,intent(in)   :: eta
-  double precision,intent(in)   :: lambda
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
-  double precision,intent(in)   :: eGF(nBas)
-  
-! Local variables
-
-  double precision              :: dem,num
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-  integer                       :: ia,jb
-
-! Output variables
-
-  double precision,intent(out)  :: KA_sta(nS,nS)
-
-! Initialization
-
-  KA_sta(:,:) = 0d0
-
-! Second-order correlation kernel for the block A of the singlet manifold
-
-  if(ispin == 1) then
-
-    jb = 0
-!$omp parallel do default(private) shared(KA_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
-!   do j=nC+1,nO
-!     do b=nO+1,nBas-nR
-!       jb = (b-nO) + (j-1)*(nBas-nO)
-!
-!       ia = 0
-!       do i=nC+1,nO
-!         do a=nO+1,nBas-nR
-!           ia = (a-nO) + (i-1)*(nBas-nO)
-!           
-! 
-!           do k=nC+1,nO
-!             do c=nO+1,nBas-nR
-!    
-!               dem = - (eGF(c) - eGF(k))
-!               num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) -     ERI(j,k,i,c)*ERI(a,c,k,b) & 
-!                   -     ERI(j,k,c,i)*ERI(a,c,b,k) + 2d0*ERI(j,k,c,i)*ERI(a,c,k,b)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!               dem = + (eGF(c) - eGF(k))
-!               num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) -     ERI(j,c,i,k)*ERI(a,k,c,b) & 
-!                   -     ERI(j,c,k,i)*ERI(a,k,b,c) + 2d0*ERI(j,c,k,i)*ERI(a,k,c,b)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) + num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do c=nO+1,nBas-nR
-!             do d=nO+1,nBas-nR
-!    
-!               dem = - (eGF(c) + eGF(d))
-!               num = 2d0*ERI(a,j,c,d)*ERI(c,d,i,b) -     ERI(a,j,c,d)*ERI(c,d,b,i) & 
-!                   -     ERI(a,j,d,c)*ERI(c,d,i,b) + 2d0*ERI(a,j,d,c)*ERI(c,d,b,i)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do k=nC+1,nO
-!             do l=nC+1,nO
-
-!               dem = - (eGF(k) + eGF(l))
-!               num = 2d0*ERI(a,j,k,l)*ERI(k,l,i,b) -     ERI(a,j,k,l)*ERI(k,l,b,i) & 
-!                   -     ERI(a,j,l,k)*ERI(k,l,i,b) + 2d0*ERI(a,j,l,k)*ERI(k,l,b,i)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-!
-!         end do
-!       end do
-
-!     end do
-!   end do
-!$omp end parallel do
-
-! end if
-
-! Second-order correlation kernel for the block A of the triplet manifold
-
-! if(ispin == 2) then
-
-!   jb = 0
-!$omp parallel do default(private) shared(KA_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
-!   do j=nC+1,nO
-!     do b=nO+1,nBas-nR
-!       jb = (b-nO) + (j-1)*(nBas-nO)
-!
-!       ia = 0
-!       do i=nC+1,nO
-!         do a=nO+1,nBas-nR
-!           ia = (a-nO) + (i-1)*(nBas-nO)
-! 
-!           do k=nC+1,nO
-!             do c=nO+1,nBas-nR
-!    
-!               dem = - (eGF(c) - eGF(k))
-!               num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) - ERI(j,k,c,i)*ERI(a,c,b,k) 
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!               dem = + (eGF(c) - eGF(k))
-!               num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) - ERI(j,c,k,i)*ERI(a,k,b,c)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) + num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do c=nO+1,nBas-nR
-!             do d=nO+1,nBas-nR
-!    
-!               dem = - (eGF(c) + eGF(d))
-!               num = ERI(a,j,c,d)*ERI(c,d,b,i) + ERI(a,j,d,c)*ERI(c,d,i,b)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do k=nC+1,nO
-!             do l=nC+1,nO
-
-!               dem = - (eGF(k) + eGF(l))
-!               num = ERI(a,j,k,l)*ERI(k,l,b,i) + ERI(a,j,l,k)*ERI(k,l,i,b)
-
-!               KA_sta(ia,jb) = KA_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-!
-!         end do
-!       end do
-
-!     end do
-!   end do
-!$omp end parallel do
-
-  end if
-
-
-end subroutine 

src/GF/GGF2_phBSE2_static_kernel_B.f90

@@ -1,161 +0,0 @@
-subroutine GGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
-
-! Compute the anti-resonant part of the static BSE2 matrix
-
-  implicit none
-  include 'parameters.h'
-
-! Input variables
-
-  integer,intent(in)            :: ispin
-  integer,intent(in)            :: nBas,nC,nO,nV,nR,nS
-  double precision,intent(in)   :: eta
-  double precision,intent(in)   :: lambda
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
-  double precision,intent(in)   :: eGF(nBas)
-  
-! Local variables
-
-  double precision              :: dem,num
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-  integer                       :: ia,jb
-
-! Output variables
-
-  double precision,intent(out)  :: KB_sta(nS,nS)
-
-! Initialization
-
-  KB_sta(:,:) = 0d0
-
-! Second-order correlation kernel for the block A of the singlet manifold
-
-  if(ispin == 1) then
-
-    jb = 0
-!$omp parallel do default(private) shared(KB_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
-!   do j=nC+1,nO
-!     do b=nO+1,nBas-nR
-!       jb = (b-nO) + (j-1)*(nBas-nO) 
-
-!       ia = 0
-!       do i=nC+1,nO
-!         do a=nO+1,nBas-nR
-!           ia = (a-nO) + (i-1)*(nBas-nO) 
-! 
-!           do k=nC+1,nO
-!             do c=nO+1,nBas-nR
-!    
-!               dem = + eGF(k) - eGF(c)
-!               num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) -     ERI(b,k,i,c)*ERI(a,c,k,j) & 
-!                   -     ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!               dem = - eGF(c) + eGF(k)
-!               num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) -     ERI(b,c,i,k)*ERI(a,k,c,j) & 
-!                   -     ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do c=nO+1,nBas-nR
-!             do d=nO+1,nBas-nR
-!    
-!               dem = - eGF(c) - eGF(d)
-!               num = 2d0*ERI(a,b,c,d)*ERI(c,d,i,j) -     ERI(a,b,c,d)*ERI(c,d,j,i) & 
-!                   -     ERI(a,b,d,c)*ERI(c,d,i,j) + 2d0*ERI(a,b,d,c)*ERI(c,d,j,i)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do k=nC+1,nO
-!             do l=nC+1,nO
-
-!               dem = + eGF(k) + eGF(l)
-!               num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) -     ERI(a,b,k,l)*ERI(k,l,j,i) & 
-!                   -     ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-!
-!         end do
-!       end do
-
-!     end do
-!   end do
-!$omp end parallel do
-
-! end if
-
-! Second-order correlation kernel for the block A of the triplet manifold
-
-! if(ispin == 2) then
-
-!   jb = 0
-!$omp parallel do default(private) shared(KB_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
-!   do j=nC+1,nO
-!     do b=nO+1,nBas-nR
-!       jb = (b-nO) + (j-1)*(nBas-nO)
-!
-!       ia = 0
-!       do i=nC+1,nO
-!         do a=nO+1,nBas-nR
-!           ia = (a-nO) + (i-1)*(nBas-nO)
-! 
-!           do k=nC+1,nO
-!             do c=nO+1,nBas-nR
-!    
-!               dem = + eGF(k) - eGF(c)
-!               num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k) 
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!               dem = - eGF(c) + eGF(k)
-!               num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do c=nO+1,nBas-nR
-!             do d=nO+1,nBas-nR
-!    
-!               dem = - eGF(c) - eGF(d)
-!               num = ERI(a,b,c,d)*ERI(c,d,j,i) + ERI(a,b,d,c)*ERI(c,d,i,j)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-
-!           do k=nC+1,nO
-!             do l=nC+1,nO
-
-!               dem = + eGF(k) + eGF(l)
-!               num = ERI(a,b,k,l)*ERI(k,l,j,i) + ERI(a,b,l,k)*ERI(k,l,i,j)
-
-!               KB_sta(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
-!           
-!             end do
-!           end do
-!
-!         end do
-!       end do
-
-!     end do
-!   end do
-!$omp end parallel do
-
-  end if
-
-
-end subroutine 

src/GF/ufRG0F02.f90

@@ -242,20 +242,20 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
        
         if(epsGF2(s) < eFermi .and. epsGF2(s) > eFermi - window) then
        
-          write(*,*)'-------------------------------------------------------------'
+          write(*,*)'------------------------------------------------------------------------'
           write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 
                'Orbital',p,' and #',s,':','e_QP = ',epsGF2(s)*HaToeV,' eV and Z = ',Z(s)
-          write(*,*)'-------------------------------------------------------------'
+          write(*,*)'------------------------------------------------------------------------'
-          write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
+          write(*,'(1X,A20,1X,A20,1X,A15,1X,A20,1X)') &
-               ' Configuration ',' Coefficient ',' Weight ' 
+               ' Configuration ',' Coefficient ',' Weight ',' Zeroth-order ' 
-          write(*,*)'-------------------------------------------------------------'
+          write(*,*)'------------------------------------------------------------------------'
           
           if(p <= nO) & 
-               write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
+               write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6,1X,F12.6)') &
-               '      (',p,')               ',Reigv(1,s),Reigv(1,s)**2
+               '      (',p,')               ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV
           if(p > nO) & 
                write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
-               '               (',p,')      ',Reigv(1,s),Reigv(1,s)**2
+               '               (',p,')      ',Reigv(1,s),Reigv(1,s)**2,-epsHF(p)*HaToeV
     
           ija = 0
           do i=nC+1,nO
@@ -264,8 +264,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
                 ija = ija + 1
   
                 if(abs(Reigv(1+ija,s)) > cutoff2)               &
-                     write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
+                     write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6,1X,F12.6)') &
-                     '  (',i,',',j,') -> (',a,')      ',Reigv(1+ija,s),Reigv(1+ija,s)**2
+                     '  (',i,',',j,') -> (',a,')      ',Reigv(1+ija,s),Reigv(1+ija,s)**2, (epsHF(a) - epsHF(i) - epsHF(j))*HaToeV
            
               end do
             end do
@@ -278,14 +278,14 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF)
                 iab = iab + 1
  
                 if(abs(Reigv(1+n2h1p+iab,s)) > cutoff2)           &
-                     write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
+                     write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6,1X,F12.6)') &
-                     '      (',i,') -> (',a,',',b,')  ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2
+                     '      (',i,') -> (',a,',',b,')  ',Reigv(1+n2h1p+iab,s),Reigv(1+n2h1p+iab,s)**2, (epsHF(a) + epsHF(b) - epsHF(i))*HaToeV
                   
               end do
             end do
           end do
 
-          write(*,*)'-------------------------------------------------------------'
+          write(*,*)'------------------------------------------------------------------------'
           write(*,*)
 
         end if ! If state s should be print

src/GT/ufG0T0pp.f90

@@ -58,7 +58,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,parameter    :: cutoff1 = 0.01d0
   double precision,parameter    :: cutoff2 = 0.01d0
   double precision              :: eF
-  double precision,parameter    :: window = 2d0
+  double precision,parameter    :: window = 1.5d0
 
   double precision              :: start_timing,end_timing,timing
 
@@ -470,7 +470,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   
     do s=1,nH
      if(eGT(s) < eF .and. eGT(s) > eF - window) then
-!     if(Z(s) > cutoff1) then
+      !if(Z(s) > cutoff1) then
         write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
         '|',s,'|',eGT(s)*HaToeV,'|',Z(s),'|'
       end if
@@ -546,7 +546,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
         do s=1,nH
         
           if(eGT(s) < eF .and. eGT(s) > eF - window) then
-!         if(Z(s) > cutoff2) then
+          !if(Z(s) > cutoff2) then
         
             write(*,*)'-------------------------------------------------------------'
             write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 

src/GW/ufG0W0.f90

@@ -50,7 +50,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,parameter    :: cutoff1 = 0.01d0
   double precision,parameter    :: cutoff2 = 0.01d0
   double precision              :: eF
-  double precision,parameter    :: window = 2d0
+  double precision,parameter    :: window = 1.5d0
 
   double precision              :: start_timing,end_timing,timing
 
@@ -116,7 +116,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 ! Main loop over orbitals !
 !-------------------------!
 
-  do p=nO-1,nO
+  do p=nO-3,nO
 
     H(:,:) = 0d0
 

src/GW/ufGW.f90

@@ -50,7 +50,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,parameter    :: cutoff1 = 0.01d0
   double precision,parameter    :: cutoff2 = 0.01d0
   double precision              :: eF
-  double precision,parameter    :: window = 2d0
+  double precision,parameter    :: window = 1.5d0
 
   double precision              :: start_timing,end_timing,timing