Fixed bug in get_d0

docs/source/research.bib

@@ -1,4 +1,14 @@
 %%% ARXIV TO BE UPDATED %%%
+@article{Loos2019Oct,
+        author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},                                                            
+        title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
+        journal = {arXiv},
+        year = {2019},
+        month = {Oct},
+        eprint = {1910.12238},
+        url = {https://arxiv.org/abs/1910.12238}
+}
+
 @article{Hollett2019Aug,
         author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
         title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},

src/cipsi/selection.irp.f

@@ -759,6 +759,21 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
         norm(istate) = norm(istate) + coef * coef
 
+!!!DEBUG
+!        integer :: k
+!        double precision :: alpha_h_psi_2,hij
+!        alpha_h_psi_2 = 0.d0
+!        do k = 1,N_det_selectors
+!         call i_H_j(det,psi_selectors(1,1,k),N_int,hij)
+!         alpha_h_psi_2 = alpha_h_psi_2 + psi_selectors_coef(k,istate) * hij
+!        enddo
+!        if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
+!         call debug_det(psi_det_generators(1,1,i_generator),N_int)
+!         call debug_det(det,N_int)                                                                                        
+!         print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
+!         stop
+!        endif
+!!!DEBUG
 
         select case (weight_selection)
 
@@ -870,10 +885,13 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
         call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
         if(nt == 4) then
+!          call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         else if(nt == 3) then
+!          call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         else
+!          call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         end if
     else if(nt == 4) then
@@ -1273,25 +1291,45 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
   if(sp == 3) then ! AB
     h1 = p(1,1)
     h2 = p(1,2)
-    do p2=1, mo_num
+    do p1=1, mo_num
-      if(bannedOrb(p2,2)) cycle
+      if(bannedOrb(p1, 1)) cycle
-      call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map)
+      call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
-      do p1=1, mo_num
+      do p2=1, mo_num
-        if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle
+        if(bannedOrb(p2,2)) cycle
-        if(p1 /= h1 .and. p2 /= h2) then
+        if(banned(p1, p2, bant)) cycle ! rentable?
-          if (hij_cache1(p1) == 0.d0) cycle
+        if(p1 == h1 .or. p2 == h2) then
-          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
-          hij = hij_cache1(p1) * phase
-        else
           call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
           call i_h_j(gen, det, N_int, hij)
-          if (hij == 0.d0) cycle
+        else
+          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+!          hij = mo_two_e_integral(p2, p1, h2, h1) * phase
+          hij = hij_cache1(p2) * phase
         end if
+        if (hij == 0.d0) cycle
         do k=1,N_states
           mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij  ! HOTSPOT
         enddo
       end do
     end do
+!    do p2=1, mo_num
+!      if(bannedOrb(p2,2)) cycle
+!      call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map)
+!      do p1=1, mo_num
+!        if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle
+!        if(p1 /= h1 .and. p2 /= h2) then
+!          if (hij_cache1(p1) == 0.d0) cycle
+!          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+!          hij = hij_cache1(p1) * phase
+!        else
+!          call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
+!          call i_h_j(gen, det, N_int, hij)
+!          if (hij == 0.d0) cycle
+!        end if
+!        do k=1,N_states
+!          mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij  ! HOTSPOT
+!        enddo
+!      end do
+!    end do
 
   else ! AA BB
     p1 = p(1,sp)
@@ -1301,24 +1339,36 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
       call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
       do putj=puti+1, mo_num
-        if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle
+        if(bannedOrb(putj, sp)) cycle
-        if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then
+        if(banned(puti, putj, bant)) cycle ! rentable?
-          hij = hij_cache1(putj) -  hij_cache2(putj)
+        if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
-          if (hij /= 0.d0) then
-            hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
-            do k=1,N_states
-              mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
-            enddo
-          endif
-        else
           call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
           call i_h_j(gen, det, N_int, hij)
-          if (hij /= 0.d0) then
+        else
-            do k=1,N_states
+          hij = (mo_two_e_integral(p1, p2, puti, putj) -  mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
-              mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
-            enddo
-          endif
         end if
+        if (hij == 0.d0) cycle
+        do k=1,N_states
+          mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
+        enddo
+!        if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle
+!        if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then
+!          hij = hij_cache1(putj) -  hij_cache2(putj)
+!          if (hij /= 0.d0) then
+!            hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
+!            do k=1,N_states
+!              mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
+!            enddo
+!          endif
+!        else
+!          call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
+!          call i_h_j(gen, det, N_int, hij)
+!          if (hij /= 0.d0) then
+!            do k=1,N_states
+!              mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
+!            enddo
+!          endif
+!        end if
       end do
     end do
   end if
@@ -1448,3 +1498,356 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
 
 end
 !
+
+
+
+
+! OLD unoptimized routines for debugging
+! ======================================
+
+subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(bit_kind), intent(in) :: phasemask(N_int,2)
+  logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+  
+  integer :: i, j, s, h1, h2, p1, p2, puti, putj
+  double precision :: hij, phase
+  double precision, external :: get_phase_bi, mo_two_e_integral
+  logical :: ok
+  
+  integer :: bant
+  bant = 1
+  
+
+  if(sp == 3) then ! AB
+    h1 = p(1,1)
+    h2 = p(1,2)
+    do p1=1, mo_num
+      if(bannedOrb(p1, 1)) cycle
+      do p2=1, mo_num
+        if(bannedOrb(p2,2)) cycle
+        if(banned(p1, p2, bant)) cycle ! rentable?
+        if(p1 == h1 .or. p2 == h2) then
+          call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
+          call i_h_j(gen, det, N_int, hij)
+        else
+          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+          hij = mo_two_e_integral(p1, p2, h1, h2) * phase
+        end if
+        mat(:, p1, p2) += coefs(:) * hij
+      end do
+    end do
+  else ! AA BB
+    p1 = p(1,sp)
+    p2 = p(2,sp)
+    do puti=1, mo_num
+      if(bannedOrb(puti, sp)) cycle
+      do putj=puti+1, mo_num
+        if(bannedOrb(putj, sp)) cycle
+        if(banned(puti, putj, bant)) cycle ! rentable?
+        if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
+          call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
+          call i_h_j(gen, det, N_int, hij)
+        else
+          hij = (mo_two_e_integral(p1, p2, puti, putj) -  mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
+        end if
+        mat(:, puti, putj) += coefs(:) * hij
+      end do
+    end do
+  end if
+end 
+
+subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in)  :: mask(N_int, 2), gen(N_int, 2)
+  integer(bit_kind), intent(in)  :: phasemask(N_int,2)
+  logical, intent(in)            :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  integer(bit_kind)              :: det(N_int, 2)
+  double precision, intent(in)   :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
+  integer, intent(in)            :: h(0:2,2), p(0:4,2), sp
+  double precision               :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
+  double precision, external     :: get_phase_bi, mo_two_e_integral
+  logical                        :: ok
+
+  logical, allocatable           :: lbanned(:,:)
+  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
+  integer                        :: hfix, pfix, h1, h2, p1, p2, ib
+  
+  integer, parameter             :: turn2(2) = (/2,1/)
+  integer, parameter             :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+  
+  integer                        :: bant
+  
+  
+  allocate (lbanned(mo_num, 2))
+  lbanned = bannedOrb
+    
+  do i=1, p(0,1)
+    lbanned(p(i,1), 1) = .true.
+  end do
+  do i=1, p(0,2)
+    lbanned(p(i,2), 2) = .true.
+  end do
+  
+  ma = 1
+  if(p(0,2) >= 2) ma = 2
+  mi = turn2(ma)
+  
+  bant = 1
+
+  if(sp == 3) then
+    !move MA
+    if(ma == 2) bant = 2
+    puti = p(1,mi)
+    hfix = h(1,ma)
+    p1 = p(1,ma)
+    p2 = p(2,ma)
+    if(.not. bannedOrb(puti, mi)) then
+      tmp_row = 0d0
+      do putj=1, hfix-1
+        if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
+        hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+      end do
+      do putj=hfix+1, mo_num
+        if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
+        hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+      end do
+
+      if(ma == 1) then           
+        mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
+      else
+        mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
+      end if
+    end if
+
+    !MOVE MI
+    pfix = p(1,mi)
+    tmp_row = 0d0
+    tmp_row2 = 0d0
+    do puti=1,mo_num
+      if(lbanned(puti,mi)) cycle
+      !p1 fixed
+      putj = p1
+      if(.not. banned(putj,puti,bant)) then
+        hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
+        tmp_row(:,puti) += hij * coefs(:)
+      end if
+      
+      putj = p2
+      if(.not. banned(putj,puti,bant)) then
+        hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
+        tmp_row2(:,puti) += hij * coefs(:)
+      end if
+    end do
+    
+    if(mi == 1) then
+      mat(:,:,p1) += tmp_row(:,:)
+      mat(:,:,p2) += tmp_row2(:,:)
+    else
+      mat(:,p1,:) += tmp_row(:,:)
+      mat(:,p2,:) += tmp_row2(:,:)
+    end if
+  else
+    if(p(0,ma) == 3) then
+      do i=1,3
+        hfix = h(1,ma)
+        puti = p(i, ma)
+        p1 = p(turn3(1,i), ma)
+        p2 = p(turn3(2,i), ma)
+        tmp_row = 0d0
+        do putj=1,hfix-1
+          if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
+          hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+          tmp_row(:,putj) += hij * coefs(:)
+        end do
+        do putj=hfix+1,mo_num
+          if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
+          hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+          tmp_row(:,putj) += hij * coefs(:)
+        end do
+
+        mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
+        mat(:, puti, puti:) += tmp_row(:,puti:)
+      end do
+    else
+      hfix = h(1,mi)
+      pfix = p(1,mi)
+      p1 = p(1,ma)
+      p2 = p(2,ma)
+      tmp_row = 0d0
+      tmp_row2 = 0d0
+      do puti=1,mo_num
+        if(lbanned(puti,ma)) cycle
+        putj = p2
+        if(.not. banned(puti,putj,1)) then
+          hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
+          tmp_row(:,puti) += hij * coefs(:)
+        end if
+        
+        putj = p1
+        if(.not. banned(puti,putj,1)) then
+          hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
+          tmp_row2(:,puti) += hij * coefs(:)
+        end if
+      end do
+      mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
+      mat(:,p2,p2:) += tmp_row(:,p2:)
+      mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
+      mat(:,p1,p1:) += tmp_row2(:,p1:)
+    end if
+  end if
+  deallocate(lbanned)
+
+ !! MONO
+    if(sp == 3) then
+      s1 = 1
+      s2 = 2
+    else
+      s1 = sp
+      s2 = sp
+    end if
+
+    do i1=1,p(0,s1)
+      ib = 1
+      if(s1 == s2) ib = i1+1
+      do i2=ib,p(0,s2)
+        p1 = p(i1,s1)
+        p2 = p(i2,s2)
+        if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
+        call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
+        call i_h_j(gen, det, N_int, hij)
+        mat(:, p1, p2) += coefs(:) * hij
+      end do
+    end do
+end 
+
+subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
+  integer(bit_kind), intent(in) :: phasemask(2,N_int)
+  logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+  
+  double precision, external :: get_phase_bi, mo_two_e_integral
+  
+  integer :: i, j, tip, ma, mi, puti, putj
+  integer :: h1, h2, p1, p2, i1, i2
+  double precision :: hij, phase
+  
+  integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0,  3,4, 0,0, 0,0,  2,4, 1,4, 0,0,  2,3, 1,3, 1,2 /), (/2,3,4/))
+  integer, parameter :: turn2(2) = (/2, 1/)
+  integer, parameter :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+  
+  integer :: bant
+  bant = 1
+
+  tip = p(0,1) * p(0,2)
+  
+  ma = sp
+  if(p(0,1) > p(0,2)) ma = 1
+  if(p(0,1) < p(0,2)) ma = 2
+  mi = mod(ma, 2) + 1
+  
+  if(sp == 3) then
+    if(ma == 2) bant = 2
+    
+    if(tip == 3) then
+      puti = p(1, mi)
+      do i = 1, 3
+        putj = p(i, ma)
+        if(banned(putj,puti,bant)) cycle
+        i1 = turn3(1,i)
+        i2 = turn3(2,i)
+        p1 = p(i1, ma)
+        p2 = p(i2, ma)
+        h1 = h(1, ma)
+        h2 = h(2, ma)
+        
+        hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
+        if(ma == 1) then
+          mat(:, putj, puti) += coefs(:) * hij
+        else
+          mat(:, puti, putj) += coefs(:) * hij
+        end if
+      end do
+    else
+      h1 = h(1,1)
+      h2 = h(1,2)
+      do j = 1,2
+        putj = p(j, 2)
+        p2 = p(turn2(j), 2)
+        do i = 1,2
+          puti = p(i, 1)
+          
+          if(banned(puti,putj,bant)) cycle
+          p1 = p(turn2(i), 1)
+          
+          hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
+          mat(:, puti, putj) += coefs(:) * hij
+        end do
+      end do
+    end if
+
+  else
+    if(tip == 0) then
+      h1 = h(1, ma)
+      h2 = h(2, ma)
+      do i=1,3
+      puti = p(i, ma)
+      do j=i+1,4
+        putj = p(j, ma)
+        if(banned(puti,putj,1)) cycle
+        
+        i1 = turn2d(1, i, j)
+        i2 = turn2d(2, i, j)
+        p1 = p(i1, ma)
+        p2 = p(i2, ma)
+        hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
+        mat(:, puti, putj) += coefs(:) * hij
+      end do
+      end do
+    else if(tip == 3) then
+      h1 = h(1, mi)
+      h2 = h(1, ma)
+      p1 = p(1, mi)
+      do i=1,3
+        puti = p(turn3(1,i), ma)
+        putj = p(turn3(2,i), ma)
+        if(banned(puti,putj,1)) cycle
+        p2 = p(i, ma)
+        
+        hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
+        mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
+      end do
+    else ! tip == 4
+      puti = p(1, sp)
+      putj = p(2, sp)
+      if(.not. banned(puti,putj,1)) then
+        p1 = p(1, mi)
+        p2 = p(2, mi)
+        h1 = h(1, mi)
+        h2 = h(2, mi)
+        hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
+        mat(:, puti, putj) += coefs(:) * hij
+      end if
+    end if
+  end if
+end 
+
+

src/mo_two_e_ints/map_integrals.irp.f

@@ -153,6 +153,13 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
   integer(key_kind)              :: p,q,r,s,i2
   PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
 
+!DEBUG
+!  do i=1,sze
+!    out_val(i) = get_two_e_integral(i,j,k,l,map)
+!  enddo
+!  return
+!DEBUG
+
   ii0 = l-mo_integrals_cache_min
   ii0 = ior(ii0, k-mo_integrals_cache_min)
   ii0 = ior(ii0, j-mo_integrals_cache_min)