all functions seem to work for TC

src/cipsi_tc_bi_ortho/get_d0_good.irp.f

@@ -23,7 +23,9 @@ subroutine get_d0_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
   allocate (hij_cache1(mo_num),hij_cache2(mo_num))
   double precision, allocatable :: hji_cache1(:), hji_cache2(:)
   allocate (hji_cache1(mo_num),hji_cache2(mo_num))
-  print*,'in get_d0_new'
+!  print*,'in get_d0_new'
+!  call debug_det(gen,N_int)
+!  print*,'coefs',coefs(1,:)
 
   if(sp == 3) then ! AB
     h1 = p(1,1)

src/cipsi_tc_bi_ortho/get_d1_good.irp.f

@@ -0,0 +1,454 @@
+subroutine get_d1_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
+  !todo: indices should be okay for complex?
+  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,2)
+  double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
+  double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
+  integer, intent(in)            :: h(0:2,2), p(0:4,2), sp
+  double precision, external     :: get_phase_bi
+  double precision, external     :: mo_two_e_integral_complex
+  logical                        :: ok
+
+  logical, allocatable           :: lbanned(:,:)
+  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
+  integer                        :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
+
+  integer, parameter             :: turn2(2) = (/2,1/)
+  integer, parameter             :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+
+  integer                        :: bant
+  double precision, allocatable :: hij_cache(:,:)
+  double precision               :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num)
+  double precision, allocatable :: hji_cache(:,:)
+  double precision               :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
+!  PROVIDE mo_integrals_map N_int
+!  print*,'in get_d1_new'
+!  call debug_det(gen,N_int)
+!  print*,'coefs',coefs(1,:)
+
+  allocate (lbanned(mo_num, 2))
+  allocate (hij_cache(mo_num,2))
+  allocate (hji_cache(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
+!      call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!      call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+      do mm = 1, mo_num
+       hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
+       hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
+       hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix)
+       hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix)
+      enddo
+      !! <alpha|H|psi>
+      tmp_rowij = 0.d0
+      do putj=1, hfix-1
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hij = hij_cache(putj,1) - hij_cache(putj,2)
+        if (hij /= 0.d0) then
+          hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1)
+          enddo
+        endif
+      end do
+      do putj=hfix+1, mo_num
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hij = hij_cache(putj,2) - hij_cache(putj,1)
+        if (hij /= 0.d0) then
+          hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,1)
+          enddo
+        endif
+      end do
+
+      if(ma == 1) then
+        mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
+      else
+        do l=1,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
+          enddo
+        enddo
+      end if
+
+      !! <phi|H|alpha>
+      tmp_rowji = 0.d0
+      do putj=1, hfix-1
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hji = hji_cache(putj,1) - hji_cache(putj,2)
+        if (hji /= 0.d0) then
+          hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2)
+          enddo
+        endif
+      end do
+      do putj=hfix+1, mo_num
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hji = hji_cache(putj,2) - hji_cache(putj,1)
+        if (hji /= 0.d0) then
+          hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,2)
+          enddo
+        endif
+      end do
+
+      if(ma == 1) then
+        mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
+      else
+        do l=1,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
+          enddo
+        enddo
+      end if
+    end if
+
+    !MOVE MI
+    pfix = p(1,mi)
+    tmp_rowij  = 0.d0
+    tmp_rowij2 = 0.d0
+    tmp_rowji  = 0.d0
+    tmp_rowji2 = 0.d0
+!    call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!    call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+    do mm = 1, mo_num
+     hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
+     hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
+     hji_cache(mm,1) = mo_bi_ortho_tc_two_e(pfix,p1,mm,hfix)
+     hji_cache(mm,2) = mo_bi_ortho_tc_two_e(pfix,p2,mm,hfix)
+    enddo
+    putj = p1
+    !! <alpha|H|psi>
+    do puti=1,mo_num !HOT
+      if(lbanned(puti,mi)) cycle
+      !p1 fixed
+      putj = p1
+      if(.not. banned(putj,puti,bant)) then
+        hij = hij_cache(puti,2)
+        if (hij /= 0.d0) then
+          hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1)
+          enddo
+        endif
+      end if
+!      
+      putj = p2
+      if(.not. banned(putj,puti,bant)) then
+        hij = hij_cache(puti,1)
+        if (hij /= 0.d0) then
+          hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
+          do k=1,N_states
+            tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1)
+          enddo
+        endif
+      end if
+    end do
+
+    if(mi == 1) then
+      mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
+      mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
+    else
+      do l=1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
+          mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
+        enddo
+      enddo
+    end if
+
+    putj = p1
+    !! <phi|H|alpha>
+    do puti=1,mo_num !HOT
+      if(lbanned(puti,mi)) cycle
+      !p1 fixed
+      putj = p1
+      if(.not. banned(putj,puti,bant)) then
+        hji = hji_cache(puti,2)
+        if (hji /= 0.d0) then
+          hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2)
+          enddo
+        endif
+      end if
+!      
+      putj = p2
+      if(.not. banned(putj,puti,bant)) then
+        hji = hji_cache(puti,1)
+        if (hji /= 0.d0) then
+          hji = hji * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
+          do k=1,N_states
+            tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2)
+          enddo
+        endif
+      end if
+    end do
+
+    if(mi == 1) then
+      mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
+      mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
+    else
+      do l=1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
+          mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
+        enddo
+      enddo
+    end if
+
+  else  ! sp /= 3
+
+    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)
+!        call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!        call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+        do mm = 1, mo_num
+         hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
+         hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
+         hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,p2,mm,hfix)
+         hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,p1,mm,hfix)
+        enddo
+    !! <alpha|H|psi>
+        tmp_rowij = 0.d0
+        do putj=1,hfix-1
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hij = hij_cache(putj,1) - hij_cache(putj,2)
+          if (hij /= 0.d0) then
+            hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+            tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1)
+          endif
+        end do
+        do putj=hfix+1,mo_num
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hij = hij_cache(putj,2) - hij_cache(putj,1)
+          if (hij /= 0.d0) then
+            hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+            tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,1)
+          endif
+        end do
+
+        mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
+        do l=puti,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
+          enddo
+        enddo
+    !! <phi|H|alpha>
+        tmp_rowji = 0.d0
+        do putj=1,hfix-1
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hji = hji_cache(putj,1) - hji_cache(putj,2)
+          if (hji /= 0.d0) then
+            hji = hji * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+            tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2)
+          endif
+        end do
+        do putj=hfix+1,mo_num
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hji = hji_cache(putj,2) - hji_cache(putj,1)
+          if (hji /= 0.d0) then
+            hji = hji * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+            tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,2)
+          endif
+        end do
+
+        mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
+        do l=puti,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
+          enddo
+        enddo
+      end do
+    else
+      hfix = h(1,mi)
+      pfix = p(1,mi)
+      p1 = p(1,ma)
+      p2 = p(2,ma)
+      tmp_rowij =  0.d0
+      tmp_rowij2 = 0.d0
+      tmp_rowji =  0.d0
+      tmp_rowji2 = 0.d0
+!      call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!      call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+      do mm = 1, mo_num
+       hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
+       hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
+       hji_cache(mm,1) = mo_bi_ortho_tc_two_e(p1,pfix,mm,hfix)
+       hji_cache(mm,2) = mo_bi_ortho_tc_two_e(p2,pfix,mm,hfix)
+      enddo
+      putj = p2
+    !! <alpha|H|psi>
+      do puti=1,mo_num
+        if(lbanned(puti,ma)) cycle
+        putj = p2
+        if(.not. banned(puti,putj,1)) then
+          hij = hij_cache(puti,1)
+          if (hij /= 0.d0) then
+            hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
+            !DIR$ LOOP COUNT AVG(4)
+            do k=1,N_states
+              tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,1)
+            enddo
+          endif
+        end if
+
+        putj = p1
+        if(.not. banned(puti,putj,1)) then
+          hij = hij_cache(puti,2)
+          if (hij /= 0.d0) then
+            hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
+            do k=1,N_states
+              tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,1)
+            enddo
+          endif
+        end if
+      end do
+      mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
+      do l=p2,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
+        enddo
+      enddo
+      mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
+      do l=p1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
+        enddo
+      enddo
+
+
+    !! <phi|H|alpha>
+      putj = p2
+      do puti=1,mo_num
+        if(lbanned(puti,ma)) cycle
+        putj = p2
+        if(.not. banned(puti,putj,1)) then
+          hji = hji_cache(puti,1)
+          if (hji /= 0.d0) then
+            hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
+            !DIR$ LOOP COUNT AVG(4)
+            do k=1,N_states
+              tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,2)
+            enddo
+          endif
+        end if
+
+        putj = p1
+        if(.not. banned(puti,putj,1)) then
+          hji = hji_cache(puti,2)
+          if (hji /= 0.d0) then
+            hji = hji * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
+            do k=1,N_states
+              tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,2)
+            enddo
+          endif
+        end if
+      end do
+      mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
+      do l=p2,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
+        enddo
+      enddo
+      mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
+      do l=p1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
+        enddo
+      enddo
+    end if
+  end if
+  deallocate(lbanned,hij_cache, hji_cache)
+
+ !! 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)
+        ! gen is a selector; mask is ionized generator; det is alpha
+        ! hij is contribution to <psi|H|alpha>
+!        call i_h_j_complex(gen, det, N_int, hij)
+        call htilde_mu_mat_opt_bi_ortho_no_3e(det, gen, N_int, hij)
+        call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!          mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
+          mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * hij
+          mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,2) * hji
+        enddo
+      end do
+    end do
+end
+

src/cipsi_tc_bi_ortho/get_d2_good.irp.f

@@ -25,7 +25,9 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
 
   integer :: bant
   bant = 1
-  print*, 'in get_d2_new'
+!  print*, 'in get_d2_new'
+!  call debug_det(gen,N_int)
+!  print*,'coefs',coefs(1,:)
 
   tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
 

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -785,12 +785,14 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         psi_h_alpha = 0.d0
         alpha_h_psi = 0.d0
           do iii = 1, N_det
-            call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
+!            call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
-            call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
+!            call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
-!!          psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
+            call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
-!!          alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1) 
+            call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
-            psi_h_alpha += i_h_alpha * 1.d0
+            psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function 
-            alpha_h_psi += alpha_h_i * 1.d0
+            alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
+!            psi_h_alpha += i_h_alpha * 1.d0
+!            alpha_h_psi += alpha_h_i * 1.d0
           enddo
 !!!          print*,'---',p1,p2
 !!!          call debug_det(det,N_int)
@@ -807,10 +809,15 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
              print*,psi_h_alpha_tmp,alpha_h_psi_tmp
              print*,dabs(psi_h_alpha - psi_h_alpha_tmp),dabs(alpha_h_psi - alpha_h_psi_tmp)
              do iii = 1, N_det
+               
                call get_excitation_degree( psi_det(1,1,iii), det, degree, N_int)
                call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
                call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
-               print*,iii,degree,i_h_alpha,alpha_h_i
+               if(dabs(i_h_alpha).gt.1.d-10.or.dabs(alpha_h_i).gt.1.d-10)then
+                call debug_det(psi_det(1,1,iii),N_int)
+                print*,iii,degree,i_h_alpha,alpha_h_i
+                print*,leigvec_tc_bi_orth(iii,1),reigvec_tc_bi_orth(iii,1)
+               endif
              enddo
              stop
           endif

src/fci_tc_bi/fci_tc_bi_ortho.irp.f

@@ -38,8 +38,8 @@ program fci
 
 
   my_grid_becke = .True.
-  my_n_pt_r_grid = 10
+  my_n_pt_r_grid = 30
-  my_n_pt_a_grid = 14
+  my_n_pt_a_grid = 50
   touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid 
   pruning = -1.d0
   touch pruning

src/fci_tc_bi/selectors.irp.f

@@ -48,10 +48,10 @@ END_PROVIDER
   do k=1,N_states
     do i=1,N_det_selectors
       psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
-!      psi_selectors_coef_tc(i,1,k) = psi_r_coef_sorted_bi_ortho(i,k)
+      psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
-!      psi_selectors_coef_tc(i,2,k) = psi_l_coef_sorted_bi_ortho(i,k)
+      psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
-      psi_selectors_coef_tc(i,1,k) = 1.d0
+!      psi_selectors_coef_tc(i,1,k) = 1.d0
-      psi_selectors_coef_tc(i,2,k) = 1.d0
+!      psi_selectors_coef_tc(i,2,k) = 1.d0
     enddo
   enddo
 

src/mo_two_e_ints/map_integrals.irp.f

@@ -309,6 +309,7 @@ end
     !DIR$ FORCEINLINE
     call map_get(mo_integrals_map,idx,tmp)
     banned_excitation(i,j) = dabs(tmp) < 1.d-14
+!    banned_excitation(i,j) = .False.
     banned_excitation(j,i) = banned_excitation(i,j)
     if (banned_excitation(i,j)) icount = icount+2
   enddo