Merge pull request #288 from QuantumPackage/dev-stable

Dev stable

src/ao_basis/EZFIO.cfg

@@ -67,3 +67,15 @@ doc: Use normalized primitive functions
 interface: ezfio, provider
 default: true
 
+[ao_expoim_cosgtos]
+type: double precision
+doc: imag part for Exponents for each primitive of each cosGTOs |AO|
+size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[use_cosgtos]
+type: logical
+doc: If true, use cosgtos for AO integrals
+interface: ezfio
+default: False
+

src/ao_basis/cosgtos.irp.f

@@ -0,0 +1,33 @@
+BEGIN_PROVIDER [ logical, use_cosgtos  ]
+  implicit none
+  BEGIN_DOC
+! If true, use cosgtos for AO integrals
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  if (mpi_master) then
+    call ezfio_has_ao_basis_use_cosgtos(has)
+    if (has) then
+!      write(6,'(A)') '.. >>>>> [ IO READ: use_cosgtos ] <<<<< ..'
+      call ezfio_get_ao_basis_use_cosgtos(use_cosgtos)
+    else
+      use_cosgtos = .False.
+    endif
+  endif
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    include 'mpif.h'
+    integer :: ierr
+    call MPI_BCAST( use_cosgtos, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read use_cosgtos with MPI'
+    endif
+  IRP_ENDIF
+
+!  call write_time(6)
+
+END_PROVIDER

src/ao_one_e_ints/NEED

@@ -1,3 +1,2 @@
 ao_basis
 pseudo
-cosgtos_ao_int

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -455,10 +455,12 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
     do ix=0,nx
       X(ix) *= dble(c)
     enddo
-    call multiply_poly(X,nx,R2x,2,d,nd)
+!    call multiply_poly(X,nx,R2x,2,d,nd)
+    call multiply_poly_c2(X,nx,R2x,d,nd)
     ny=0
     call I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
-    call multiply_poly(Y,ny,R1x,2,d,nd)
+!    call multiply_poly(Y,ny,R1x,2,d,nd)
+    call multiply_poly_c2(Y,ny,R1x,d,nd)
   else
     do ix=0,n_pt_in
       X(ix) = 0.d0
@@ -469,7 +471,8 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
     do ix=0,nx
       X(ix) *= dble(a-1)
     enddo
-    call multiply_poly(X,nx,R2x,2,d,nd)
+!    call multiply_poly(X,nx,R2x,2,d,nd)
+    call multiply_poly_c2(X,nx,R2x,d,nd)
 
     nx = nd
     do ix=0,n_pt_in
@@ -479,10 +482,12 @@ recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
     do ix=0,nx
       X(ix) *= dble(c)
     enddo
-    call multiply_poly(X,nx,R2x,2,d,nd)
+!    call multiply_poly(X,nx,R2x,2,d,nd)
+    call multiply_poly_c2(X,nx,R2x,d,nd)
     ny=0
     call I_x1_pol_mult_one_e(a-1,c,R1x,R1xp,R2x,Y,ny,n_pt_in)
-    call multiply_poly(Y,ny,R1x,2,d,nd)
+!    call multiply_poly(Y,ny,R1x,2,d,nd)
+    call multiply_poly_c2(Y,ny,R1x,d,nd)
   endif
 end
 
@@ -519,7 +524,8 @@ recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
     do ix=0,nx
       X(ix) *= dble(c-1)
     enddo
-    call multiply_poly(X,nx,R2x,2,d,nd)
+!    call multiply_poly(X,nx,R2x,2,d,nd)
+    call multiply_poly_c2(X,nx,R2x,d,nd)
     ny = 0
     do ix=0,dim
       Y(ix) = 0.d0
@@ -527,7 +533,8 @@ recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim)
 
     call I_x1_pol_mult_one_e(0,c-1,R1x,R1xp,R2x,Y,ny,dim)
     if(ny.ge.0)then
-      call multiply_poly(Y,ny,R1xp,2,d,nd)
+!      call multiply_poly(Y,ny,R1xp,2,d,nd)
+      call multiply_poly_c2(Y,ny,R1xp,d,nd)
     endif
   endif
 end

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -975,18 +975,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(X,nx,B_10,2,d,nd)
-  if (nx >= 0) then
+  call multiply_poly_c2(X,nx,B_10,d,nd)
-    integer :: ib
-    do ib=0,nx
-      d(ib  ) = d(ib  ) + B_10(0) * X(ib)
-      d(ib+1) = d(ib+1) + B_10(1) * X(ib)
-      d(ib+2) = d(ib+2) + B_10(2) * X(ib)
-    enddo
-
-    do nd = nx+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 
   nx = nd
   !DIR$ LOOP COUNT(8)
@@ -1009,17 +998,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
     endif
 !    !DIR$ FORCEINLINE
 !    call multiply_poly(X,nx,B_00,2,d,nd)
-    if (nx >= 0) then
+    call multiply_poly_c2(X,nx,B_00,d,nd)
-       do ib=0,nx
-           d(ib  ) = d(ib  ) + B_00(0) * X(ib)
-           d(ib+1) = d(ib+1) + B_00(1) * X(ib)
-           d(ib+2) = d(ib+2) + B_00(2) * X(ib)
-       enddo
-
-       do nd = nx+2,0,-1
-         if (d(nd) /= 0.d0) exit
-       enddo
-    endif
   endif
 
   ny=0
@@ -1038,17 +1017,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(Y,ny,C_00,2,d,nd)
-   if (ny >= 0) then
+  call multiply_poly_c2(Y,ny,C_00,d,nd)
-     do ib=0,ny
-         d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
-         d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
-         d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
-     enddo
-
-   do nd = ny+2,0,-1
-     if (d(nd) /= 0.d0) exit
-   enddo
-  endif
 end
 
 recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
@@ -1088,18 +1057,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(X,nx,B_00,2,d,nd)
-  if (nx >= 0) then
+  call multiply_poly_c2(X,nx,B_00,d,nd)
-    integer                        :: ib
-    do ib=0,nx
-      d(ib  ) = d(ib  ) + B_00(0) * X(ib)
-      d(ib+1) = d(ib+1) + B_00(1) * X(ib)
-      d(ib+2) = d(ib+2) + B_00(2) * X(ib)
-    enddo
-
-    do nd = nx+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 
   ny=0
 
@@ -1111,17 +1069,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(Y,ny,C_00,2,d,nd)
-  if (ny >= 0) then
+  call multiply_poly_c2(Y,ny,C_00,d,nd)
-    do ib=0,ny
-      d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
-      d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
-      d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
-    enddo
-
-    do nd = ny+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 
 end
 
@@ -1150,18 +1098,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(X,nx,B_10,2,d,nd)
-  if (nx >= 0) then
+  call multiply_poly_c2(X,nx,B_10,d,nd)
-    integer :: ib
-    do ib=0,nx
-      d(ib  ) = d(ib  ) + B_10(0) * X(ib)
-      d(ib+1) = d(ib+1) + B_10(1) * X(ib)
-      d(ib+2) = d(ib+2) + B_10(2) * X(ib)
-    enddo
-
-    do nd = nx+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 
   nx = nd
   !DIR$ LOOP COUNT(8)
@@ -1181,17 +1118,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(X,nx,B_00,2,d,nd)
-  if (nx >= 0) then
+  call multiply_poly_c2(X,nx,B_00,d,nd)
-    do ib=0,nx
-      d(ib  ) = d(ib  ) + B_00(0) * X(ib)
-      d(ib+1) = d(ib+1) + B_00(1) * X(ib)
-      d(ib+2) = d(ib+2) + B_00(2) * X(ib)
-    enddo
-
-    do nd = nx+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 
   ny=0
   !DIR$ LOOP COUNT(8)
@@ -1203,17 +1130,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
 
 !  !DIR$ FORCEINLINE
 !  call multiply_poly(Y,ny,C_00,2,d,nd)
-  if (ny >= 0) then
+  call multiply_poly_c2(Y,ny,C_00,d,nd)
-    do ib=0,ny
-        d(ib  ) = d(ib  ) + C_00(0) * Y(ib)
-        d(ib+1) = d(ib+1) + C_00(1) * Y(ib)
-        d(ib+2) = d(ib+2) + C_00(2) * Y(ib)
-    enddo
-
-    do nd = ny+2,0,-1
-      if (d(nd) /= 0.d0) exit
-    enddo
-  endif
 end
 
 recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
@@ -1262,18 +1179,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
 
 !      !DIR$ FORCEINLINE
 !      call multiply_poly(Y,ny,D_00,2,d,nd)
-      if (ny >= 0) then
+      call multiply_poly_c2(Y,ny,D_00,d,nd)
-        integer :: ib
-        do ib=0,ny
-            d(ib  ) = d(ib  ) + D_00(0) * Y(ib)
-            d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
-            d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
-        enddo
-
-        do nd = ny+2,0,-1
-          if (d(nd) /= 0.d0) exit
-        enddo
-      endif
 
       return
 
@@ -1293,17 +1199,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
 
 !      !DIR$ FORCEINLINE
 !      call multiply_poly(X,nx,B_01,2,d,nd)
-      if (nx >= 0) then
+      call multiply_poly_c2(X,nx,B_01,d,nd)
-        do ib=0,nx
-          d(ib  ) = d(ib  ) + B_01(0) * X(ib)
-          d(ib+1) = d(ib+1) + B_01(1) * X(ib)
-          d(ib+2) = d(ib+2) + B_01(2) * X(ib)
-        enddo
-
-        do nd = nx+2,0,-1
-          if (d(nd) /= 0.d0) exit
-        enddo
-      endif
 
       ny = 0
       !DIR$ LOOP COUNT(6)
@@ -1314,17 +1210,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
 
 !      !DIR$ FORCEINLINE
 !      call multiply_poly(Y,ny,D_00,2,d,nd)
-      if (ny >= 0) then
+      call multiply_poly_c2(Y,ny,D_00,d,nd)
-        do ib=0,ny
-            d(ib  ) = d(ib  ) + D_00(0) * Y(ib)
-            d(ib+1) = d(ib+1) + D_00(1) * Y(ib)
-            d(ib+2) = d(ib+2) + D_00(2) * Y(ib)
-        enddo
-
-        do nd = ny+2,0,-1
-          if (d(nd) /= 0.d0) exit
-        enddo
-      endif
 
   end select
 end

src/bi_ort_ints/bi_ort_ints.irp.f

@@ -7,7 +7,13 @@ program bi_ort_ints
   my_n_pt_r_grid = 10
   my_n_pt_a_grid = 14
   touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
- call test_3e
+! call test_3e
+ call test_5idx
+!  call test_5idx2
+end
+
+subroutine test_5idx2
+  PROVIDE three_e_5_idx_cycle_2_bi_ort
 end
 
 subroutine test_3e
@@ -16,11 +22,12 @@ subroutine test_3e
  double precision :: accu, contrib,new,ref
  i = 1
  k = 1
+ n = 0
  accu = 0.d0
  do i = 1, mo_num
-  do k = 1, mo_num 
+  do k = 1, mo_num
    do j = 1, mo_num
-    do l = 1, mo_num 
+    do l = 1, mo_num
      do m = 1, mo_num
       do n = 1, mo_num
         call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
@@ -31,6 +38,7 @@ subroutine test_3e
          print*,'pb !!'
          print*,i,k,j,l,m,n
          print*,ref,new,contrib
+         stop
         endif
       enddo
      enddo
@@ -42,3 +50,93 @@ subroutine test_3e
 
 
 end
+
+subroutine test_5idx
+ implicit none
+ integer :: i,k,j,l,m,n,ipoint
+ double precision :: accu, contrib,new,ref
+ i = 1
+ k = 1
+ n = 0
+ accu = 0.d0
+ do i = 1, mo_num
+  do k = 1, mo_num
+   do j = 1, mo_num
+    do l = 1, mo_num
+     do m = 1, mo_num
+
+      new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'direct'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+
+      new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'exch12'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+!
+      new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'cycle1'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+
+      new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'cycle2'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+
+      new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'exch23'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+
+      new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
+      ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
+      contrib = dabs(new - ref)
+      accu += contrib
+      if(contrib .gt. 1.d-10)then
+       print*,'exch13'
+       print*,i,k,j,l,m
+       print*,ref,new,contrib
+       stop
+      endif
+
+     enddo
+    enddo
+   enddo
+  enddo
+ enddo
+ print*,'accu = ',accu/dble(mo_num)**5
+
+
+end

src/bi_ort_ints/three_body_ijmkl.irp.f

@@ -1,7 +1,11 @@
-
 ! ---
 
-BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
+&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
+&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
+&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
+&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
 
   BEGIN_DOC
   !
@@ -14,283 +18,213 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
 
   implicit none
   integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
+  double precision :: wall1, wall0
-
+  integer          :: ipoint
-  three_e_5_idx_direct_bi_ort = 0.d0
+  double precision, allocatable :: grad_mli(:,:,:), orb_mat(:,:,:)
-  print *, ' Providing the three_e_5_idx_direct_bi_ort ...'
+  double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
-  call wall_time(wall0)
+  double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
+  double precision, allocatable :: tmp_mat(:,:,:,:)
+  allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
 
   provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+  PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
 
+  print *, ' Providing the three_e_5_idx_bi_ort ...'
+  call wall_time(wall0)
+
+ do m = 1, mo_num
+
+  allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
+  allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
  !$OMP PARALLEL                     &
  !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
+ !$OMP PRIVATE (i,l,ipoint) &
- !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
+ !$OMP SHARED (m,mo_num,n_points_final_grid, &
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+ !$OMP         mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
+ !$OMP         int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
+ !$OMP         grad_mli, orb_mat)
+ !$OMP DO COLLAPSE(2)
+  do i=1,mo_num
+    do l=1,mo_num
+       do ipoint=1, n_points_final_grid
+
+         grad_mli(ipoint,l,i) = final_weight_at_r_vector(ipoint) * ( &
+               int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) + &
+               int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) + &
+               int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) )
+
+         orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
+
+       enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
+      orb_mat, n_points_final_grid,  &
+      grad_mli, n_points_final_grid,  0.d0, &
+      tmp_mat, mo_num*mo_num)
+
+  !$OMP PARALLEL DO PRIVATE(i,j,k,l)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
         do l = 1, mo_num
-          do m = 1, mo_num
+            three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
-            call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
+            three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
-            three_e_5_idx_direct_bi_ort(m,l,j,k,i) = -1.d0 * integral 
-          enddo
         enddo
       enddo
     enddo
   enddo
- !$OMP END DO
+  !$OMP END PARALLEL DO
- !$OMP END PARALLEL
 
-  call wall_time(wall1)
+  deallocate(orb_mat,grad_mli)
-  print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
 
-END_PROVIDER 
+  allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
-
+  allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
-! ---
+  allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
-
-BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! matrix element of the -L  three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
-  !
-  ! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
-  !
-  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
-  !
-  END_DOC
-
-  implicit none
-  integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
-
-  three_e_5_idx_cycle_1_bi_ort = 0.d0
-  print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...'
-  call wall_time(wall0)
-
-  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
 
  !$OMP PARALLEL                     &
  !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
+ !$OMP PRIVATE (i,l,ipoint) &
- !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
+ !$OMP SHARED (m,mo_num,n_points_final_grid, &
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+ !$OMP         mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
+ !$OMP         int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
+ !$OMP         rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi)
+ !$OMP DO COLLAPSE(2)
+  do i=1,mo_num
+    do l=1,mo_num
+       do ipoint=1, n_points_final_grid
+
+         lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
+         lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
+         lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
+
+         rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
+         rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
+         rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
+
+         rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
+         rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
+         rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
+
+       enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+  call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
+      lm_grad_ik, 3*n_points_final_grid,  &
+      rm_grad_ik, 3*n_points_final_grid,  0.d0, &
+      tmp_mat, mo_num*mo_num)
+
+  !$OMP PARALLEL DO PRIVATE(i,j,k,l)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
         do l = 1, mo_num
-          do m = 1, mo_num
+            three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i)
-            call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
+            three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
-            three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral 
-          enddo
         enddo
       enddo
     enddo
   enddo
- !$OMP END DO
+  !$OMP END PARALLEL DO
- !$OMP END PARALLEL
 
-  call wall_time(wall1)
+  call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
-  print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0
+      lm_grad_ik, 3*n_points_final_grid,  &
+      rk_grad_im, 3*n_points_final_grid,  0.d0, &
+      tmp_mat, mo_num*mo_num)
 
-END_PROVIDER 
+  !$OMP PARALLEL DO PRIVATE(i,j,k,l)
-
-! ---
-
-BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! matrix element of the -L  three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
-  !
-  ! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
-  !
-  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
-  !
-  END_DOC
-
-  implicit none
-  integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
-
-  three_e_5_idx_cycle_2_bi_ort = 0.d0
-  print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...'
-  call wall_time(wall0)
-
-  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
-
- !$OMP PARALLEL                     &
- !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
- !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
-  do i = 1, mo_num
-    do k = 1, mo_num
-      do j = 1, mo_num
-        do m = 1, mo_num
-          do l = 1, mo_num
-            call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
-            three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral 
-          enddo
-        enddo
-      enddo
-    enddo
-  enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  call wall_time(wall1)
-  print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
-  !
-  ! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
-  !
-  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
-  !
-  END_DOC
-
-  implicit none
-  integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
-
-  three_e_5_idx_exch23_bi_ort = 0.d0
-  print *, ' Providing the three_e_5_idx_exch23_bi_ort ...'
-  call wall_time(wall0)
-
-  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
-
- !$OMP PARALLEL                     &
- !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
- !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
         do l = 1, mo_num
-          do m = 1, mo_num
+            three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,j,k)
-            call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
+            three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = - tmp_mat(k,j,i,l)
-            three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral 
+            three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = - tmp_mat(k,i,j,l)
-          enddo
+            three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = - tmp_mat(l,j,i,k)
         enddo
       enddo
     enddo
   enddo
- !$OMP END DO
+  !$OMP END PARALLEL DO
- !$OMP END PARALLEL
 
-  call wall_time(wall1)
+  deallocate(lm_grad_ik)
-  print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0
 
-END_PROVIDER 
+  allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
-
-! ---
-
-BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
-  !
-  ! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
-  !
-  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
-  !
-  END_DOC
-
-  implicit none
-  integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
-
-  three_e_5_idx_exch13_bi_ort = 0.d0
-  print *, ' Providing the three_e_5_idx_exch13_bi_ort ...'
-  call wall_time(wall0)
-
-  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
 
  !$OMP PARALLEL                     &
  !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
+ !$OMP PRIVATE (i,l,ipoint) &
- !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
+ !$OMP SHARED (m,mo_num,n_points_final_grid, &
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+ !$OMP         mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
+ !$OMP         int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
+ !$OMP         lk_grad_mi)
+ !$OMP DO COLLAPSE(2)
+  do i=1,mo_num
+    do l=1,mo_num
+       do ipoint=1, n_points_final_grid
+
+         lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
+         lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
+         lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
+
+       enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
+      lk_grad_mi, 3*n_points_final_grid,  &
+      rm_grad_ik, 3*n_points_final_grid,  0.d0, &
+      tmp_mat, mo_num*mo_num)
+
+  !$OMP PARALLEL DO PRIVATE(i,j,k,l)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
         do l = 1, mo_num
-          do m = 1, mo_num
+            three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l,i)
-            call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
+            three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
-            three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral 
+            three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k,i)
-          enddo
+            three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(k,i,l,j)
         enddo
       enddo
     enddo
   enddo
- !$OMP END DO
+  !$OMP END PARALLEL DO
- !$OMP END PARALLEL
 
-  call wall_time(wall1)
+  call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
-  print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0
+      lk_grad_mi, 3*n_points_final_grid,  &
+      rk_grad_im, 3*n_points_final_grid,  0.d0, &
+      tmp_mat, mo_num*mo_num)
 
-END_PROVIDER 
+  !$OMP PARALLEL DO PRIVATE(i,j,k,l)
-
-! ---
-
-BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
-  !
-  ! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
-  !
-  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
-  !
-  END_DOC
-
-  implicit none
-  integer          :: i, j, k, m, l
-  double precision :: integral, wall1, wall0
-
-  three_e_5_idx_exch12_bi_ort = 0.d0
-  print *, ' Providing the three_e_5_idx_exch12_bi_ort ...'
-  call wall_time(wall0)
-
-  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
-
- !$OMP PARALLEL                     &
- !$OMP DEFAULT (NONE)               &
- !$OMP PRIVATE (i,j,k,m,l,integral) & 
- !$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
- !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
         do l = 1, mo_num
-          do m = 1, mo_num
+            three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(l,j,i,k)
-            call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
+            three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) - tmp_mat(k,i,j,l)
-            three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = -1.d0 * integral 
+            three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(k,j,i,l)
-          enddo
+            three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(l,i,j,k)
         enddo
       enddo
     enddo
   enddo
- !$OMP END DO
+  !$OMP END PARALLEL DO
- !$OMP END PARALLEL
+
+  deallocate(lk_grad_mi)
+  deallocate(rm_grad_ik)
+  deallocate(rk_grad_im)
+  enddo
 
   call wall_time(wall1)
-  print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0
+  print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
 
-END_PROVIDER 
+END_PROVIDER
-
-! ---
 

src/bi_ort_ints/three_body_ijmkl_old.irp.f

@@ -0,0 +1,295 @@
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  three_e_5_idx_direct_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_direct_bi_ort_old ...'
+  call wall_time(wall0)
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do l = 1, mo_num
+          do m = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
+            three_e_5_idx_direct_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_direct_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = <mlk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  !
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  three_e_5_idx_cycle_1_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_cycle_1_bi_ort_old ...'
+  call wall_time(wall0)
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do l = 1, mo_num
+          do m = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
+            three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_cycle_1_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = <mlk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  !
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  three_e_5_idx_cycle_2_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_cycle_2_bi_ort_old ...'
+  call wall_time(wall0)
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do m = 1, mo_num
+          do l = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
+            three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_cycle_2_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  !
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  three_e_5_idx_exch23_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_exch23_bi_ort_old ...'
+  call wall_time(wall0)
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do l = 1, mo_num
+          do m = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
+            three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_exch23_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = <mlk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  !
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  three_e_5_idx_exch13_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_exch13_bi_ort_old ...'
+  call wall_time(wall0)
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do l = 1, mo_num
+          do m = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
+            three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_exch13_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! matrix element of the -L  three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
+  !
+  ! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = <mlk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
+  !
+  ! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
+  !
+  END_DOC
+
+  implicit none
+  integer          :: i, j, k, m, l
+  double precision :: integral, wall1, wall0
+
+  provide mos_r_in_r_array_transp mos_l_in_r_array_transp
+  PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
+
+  three_e_5_idx_exch12_bi_ort_old = 0.d0
+  print *, ' Providing the three_e_5_idx_exch12_bi_ort_old ...'
+  call wall_time(wall0)
+
+ !$OMP PARALLEL                     &
+ !$OMP DEFAULT (NONE)               &
+ !$OMP PRIVATE (i,j,k,m,l,integral) &
+ !$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort_old)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        do l = 1, mo_num
+          do m = 1, mo_num
+            call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
+            three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(wall1)
+  print *, ' wall time for three_e_5_idx_exch12_bi_ort_old', wall1 - wall0
+
+END_PROVIDER
+

src/bi_ort_ints/three_body_ints_bi_ort.irp.f

@@ -4,7 +4,7 @@
 BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
 
  BEGIN_DOC
-! matrix element of the -L  three-body operator 
+! matrix element of the -L  three-body operator
 !
 ! notice the -1 sign: in this way three_body_ints_bi_ort can be directly used to compute Slater rules :)
  END_DOC
@@ -12,7 +12,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
  implicit none
  integer          :: i, j, k, l, m, n
  double precision :: integral, wall1, wall0
- character*(128)  :: name_file 
+ character*(128)  :: name_file
 
   three_body_ints_bi_ort = 0.d0
   print *, ' Providing the three_body_ints_bi_ort ...'
@@ -27,12 +27,12 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
 !   call read_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
 !  else
 
-  !provide x_W_ki_bi_ortho_erf_rk 
+  !provide x_W_ki_bi_ortho_erf_rk
   provide mos_r_in_r_array_transp mos_l_in_r_array_transp
 
  !$OMP PARALLEL                       &
  !$OMP DEFAULT (NONE)                 &
- !$OMP PRIVATE (i,j,k,l,m,n,integral) & 
+ !$OMP PRIVATE (i,j,k,l,m,n,integral) &
  !$OMP SHARED (mo_num,three_body_ints_bi_ort)
  !$OMP DO SCHEDULE (dynamic)
   do i = 1, mo_num
@@ -43,7 +43,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
             do n = 1, mo_num
               call give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
 
-              three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral 
+              three_body_ints_bi_ort(n,l,k,m,j,i) = -1.d0 * integral
             enddo
           enddo
         enddo
@@ -63,7 +63,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
 !  call ezfio_set_three_body_ints_bi_ort_io_three_body_ints_bi_ort("Read")
 ! endif
 
-END_PROVIDER 
+END_PROVIDER
 
 ! ---
 
@@ -71,7 +71,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
 
   BEGIN_DOC
   !
-  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS 
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
   !
   END_DOC
 
@@ -79,28 +79,31 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
   integer,          intent(in)  :: n, l, k, m, j, i
   double precision, intent(out) :: integral
   integer                       :: ipoint
-  double precision              :: weight
+  double precision              :: weight, tmp
 
   PROVIDE mo_l_coef mo_r_coef
   PROVIDE int2_grad1_u12_bimo_t
 
   integral = 0.d0
+  ! (n, l, k, m, j, i)
   do ipoint = 1, n_points_final_grid
-    weight = final_weight_at_r_vector(ipoint)                                                                          
 
-    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) & 
+    tmp =     mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
               * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j)    &
                 + int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j)    &
                 + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
-    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) & 
+
+    tmp = tmp + mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
               * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i)    &
                 + int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i)    &
                 + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
-    integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
+
+    tmp = tmp + mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m) &
               * ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i)    &
                 + int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i)    &
                 + int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
 
+    integral = integral + tmp * final_weight_at_r_vector(ipoint)
   enddo
 
 end subroutine give_integrals_3_body_bi_ort
@@ -111,7 +114,7 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
 
   BEGIN_DOC
   !
-  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS 
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS
   !
   END_DOC
 
@@ -123,13 +126,13 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
 
   integral = 0.d0
   do ipoint = 1, n_points_final_grid
-    weight = final_weight_at_r_vector(ipoint)                                                                          
+    weight = final_weight_at_r_vector(ipoint)
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) & 
+!    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
 !              * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j)  )
-!    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) & 
+!    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
 !              * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,k,i)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,3,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i)  )
@@ -138,11 +141,11 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,2,k,i)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,3,l,j) * x_W_ki_bi_ortho_erf_rk(ipoint,3,k,i)  )
 
-!    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) & 
+!    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) &
 !              * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,l,j,ipoint)        &
 !                + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,l,j,ipoint)        &
 !                + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,l,j,ipoint)        )
-!    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) & 
+!    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j) &
 !              * ( int2_grad1_u12_bimo(1,n,m,ipoint) * int2_grad1_u12_bimo(1,k,i,ipoint)        &
 !                + int2_grad1_u12_bimo(2,n,m,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint)        &
 !                + int2_grad1_u12_bimo(3,n,m,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint)        )
@@ -151,13 +154,13 @@ subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
 !                + int2_grad1_u12_bimo(2,l,j,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint)        &
 !                + int2_grad1_u12_bimo(3,l,j,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint)        )
 
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)        & 
+    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)        &
               * ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
                 + int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
                 + int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(l,j,3,ipoint) )
-    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j)        & 
+    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j)        &
               * ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(k,i,1,ipoint) &
                 + int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(k,i,2,ipoint) &
                 + int2_grad1_u12_bimo_transp(n,m,3,ipoint) * int2_grad1_u12_bimo_transp(k,i,3,ipoint) )
@@ -176,7 +179,7 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
 
   BEGIN_DOC
   !
-  ! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS 
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL ATOMIC ORBITALS
   !
   END_DOC
 
@@ -188,13 +191,13 @@ subroutine give_integrals_3_body_bi_ort_ao(n, l, k, m, j, i, integral)
 
   integral = 0.d0
   do ipoint = 1, n_points_final_grid
-    weight = final_weight_at_r_vector(ipoint)                                                                          
+    weight = final_weight_at_r_vector(ipoint)
 
-    integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) & 
+    integral += weight * aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,i) &
               * ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,l,j)    &
                 + int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,l,j)    &
                 + int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,l,j) )
-    integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) & 
+    integral += weight * aos_in_r_array_transp(ipoint,l) * aos_in_r_array_transp(ipoint,j) &
               * ( int2_grad1_u12_ao_t(ipoint,1,n,m) * int2_grad1_u12_ao_t(ipoint,1,k,i)    &
                 + int2_grad1_u12_ao_t(ipoint,2,n,m) * int2_grad1_u12_ao_t(ipoint,2,k,i)    &
                 + int2_grad1_u12_ao_t(ipoint,3,n,m) * int2_grad1_u12_ao_t(ipoint,3,k,i) )

src/ccsd/ccsd_t_space_orb_stoch.irp.f

@@ -198,7 +198,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
   allocate (bounds(2,nbuckets))
   do isample=1,nbuckets
     eta = 1.d0/dble(nbuckets) * dble(isample)
-    ieta = binary_search(waccu,eta,Nabc,ileft,iright)
+    ieta = binary_search(waccu,eta,Nabc)
     bounds(1,isample) = ileft
     bounds(2,isample) = ieta
     ileft = ieta+1

src/cipsi/selection.irp.f

@@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
 
   double precision, allocatable  :: fock_diag_tmp(:,:)
 
+  if (csubset == 0) return
+
   allocate(fock_diag_tmp(2,mo_num+1))
 
   call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
@@ -177,6 +179,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   monoAdo = .true.
   monoBdo = .true.
 
+  if (csubset == 0) return
 
   do k=1,N_int
     hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))

src/cosgtos_ao_int/EZFIO.cfg

@@ -1,19 +0,0 @@
-[ao_expoim_cosgtos]
-type: double precision
-doc: imag part for Exponents for each primitive of each cosGTOs |AO|
-size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
-interface: ezfio, provider
-
-[use_cosgtos]
-type: logical
-doc: If true, use cosgtos for AO integrals
-interface: ezfio,provider,ocaml
-default: False
-
-[ao_integrals_threshold]
-type: Threshold
-doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
-interface: ezfio,provider,ocaml
-default: 1.e-15
-ezfio_name: threshold_ao
-

src/cosgtos_ao_int/NEED

@@ -1,2 +0,0 @@
-ezfio_files
-ao_basis

src/cosgtos_ao_int/README.rst

@@ -1,4 +0,0 @@
-==============
-cosgtos_ao_int
-==============
-

src/cosgtos_ao_int/cosgtos_ao_int.irp.f

@@ -1,7 +0,0 @@
-program cosgtos_ao_int
-  implicit none
-  BEGIN_DOC
-! TODO : Put the documentation of the program here
-  END_DOC
-  print *, 'Hello world'
-end

src/mo_two_e_ints/cholesky.irp.f

@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
 
  integer :: k
 
+ call set_multiple_levels_omp(.False.)
  print *, 'AO->MO Transformation of Cholesky vectors'
  !$OMP PARALLEL DO PRIVATE(k)
  do k=1,cholesky_ao_num

src/utils/integration.irp.f

@@ -56,7 +56,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
   !               * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
   !               * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
   !
-  ! WARNING ::: IF fact_k is too smal then: 
+  ! WARNING ::: IF fact_k is too smal then:
   ! returns a "s" function centered in zero
   ! with an inifinite exponent and a zero polynom coef
   END_DOC
@@ -86,7 +86,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
   !DIR$ FORCEINLINE
   call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
   if (fact_k < thresh) then
-    ! IF fact_k is too smal then: 
+    ! IF fact_k is too smal then:
     ! returns a "s" function centered in zero
     ! with an inifinite exponent and a zero polynom coef
     P_center = 0.d0
@@ -468,114 +468,6 @@ end subroutine
 
 
 
-subroutine multiply_poly_0c(b,c,nc,d,nd)
-  implicit none
-  BEGIN_DOC
-  ! Multiply two polynomials
-  ! D(t) += B(t)*C(t)
-  END_DOC
-
-  integer, intent(in)            :: nc
-  integer, intent(out)           :: nd
-  double precision, intent(in)   :: b(0:0), c(0:nc)
-  double precision, intent(inout) :: d(0:0+nc)
-
-  integer                        :: ic
-
-  do ic = 0,nc
-    d(ic) = d(ic) + c(ic) * b(0)
-  enddo
-
-  do nd = nc,0,-1
-    if (d(nd) /= 0.d0) exit
-  enddo
-
-end
-
-subroutine multiply_poly_1c(b,c,nc,d,nd)
-  implicit none
-  BEGIN_DOC
-  ! Multiply two polynomials
-  ! D(t) += B(t)*C(t)
-  END_DOC
-
-  integer, intent(in)            :: nc
-  integer, intent(out)           :: nd
-  double precision, intent(in)   :: b(0:1), c(0:nc)
-  double precision, intent(inout) :: d(0:1+nc)
-
-  integer                        :: ic, id
-  if(nc < 0) return
-
-  do ic = 0,nc
-    d(  ic) = d(  ic) + c(ic) * b(0)
-    d(1+ic) = d(1+ic) + c(ic) * b(1)
-  enddo
-
-  do nd = nc+1,0,-1
-    if (d(nd) /= 0.d0) exit
-  enddo
-
-end
-
-
-subroutine multiply_poly_2c(b,c,nc,d,nd)
-  implicit none
-  BEGIN_DOC
-  ! Multiply two polynomials
-  ! D(t) += B(t)*C(t)
-  END_DOC
-
-  integer, intent(in)            :: nc
-  integer, intent(out)           :: nd
-  double precision, intent(in)   :: b(0:2), c(0:nc)
-  double precision, intent(inout) :: d(0:2+nc)
-
-  integer                        :: ic, id, k
-  if (nc <0) return
-
-  do ic = 0,nc
-    d(  ic) = d(  ic) + c(ic) * b(0)
-    d(1+ic) = d(1+ic) + c(ic) * b(1)
-    d(2+ic) = d(2+ic) + c(ic) * b(2)
-  enddo
-
-  do nd = nc+2,0,-1
-    if (d(nd) /= 0.d0) exit
-  enddo
-
-end
-
-subroutine multiply_poly_3c(b,c,nc,d,nd)
-  implicit none
-  BEGIN_DOC
-  ! Multiply two polynomials
-  ! D(t) += B(t)*C(t)
-  END_DOC
-
-  integer, intent(in)            :: nc
-  integer, intent(out)           :: nd
-  double precision, intent(in)   :: b(0:3), c(0:nc)
-  double precision, intent(inout) :: d(0:3+nc)
-
-  integer                        :: ic, id
-  if (nc <0) return
-
-  do ic = 1,nc
-    d(  ic) = d(1+ic) + c(ic) * b(0)
-    d(1+ic) = d(1+ic) + c(ic) * b(1)
-    d(2+ic) = d(1+ic) + c(ic) * b(2)
-    d(3+ic) = d(1+ic) + c(ic) * b(3)
-  enddo
-
-  do nd = nc+3,0,-1
-    if (d(nd) /= 0.d0) exit
-  enddo
-
-end
-
-
-
 subroutine multiply_poly(b,nb,c,nc,d,nd)
   implicit none
   BEGIN_DOC
@@ -592,6 +484,30 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
   integer                        :: ib, ic, id, k
   if(ior(nc,nb) < 0) return !False if nc>=0 and nb>=0
 
+  select case (nb)
+    case (0)
+      call multiply_poly_b0(b,c,nc,d,nd)
+      return
+    case (1)
+      call multiply_poly_b1(b,c,nc,d,nd)
+      return
+    case (2)
+      call multiply_poly_b2(b,c,nc,d,nd)
+      return
+  end select
+
+  select case (nc)
+    case (0)
+      call multiply_poly_c0(b,nb,c,d,nd)
+      return
+    case (1)
+      call multiply_poly_c1(b,nb,c,d,nd)
+      return
+    case (2)
+      call multiply_poly_c2(b,nb,c,d,nd)
+      return
+  end select
+
   do ib=0,nb
     do ic = 0,nc
       d(ib+ic) = d(ib+ic) + c(ic) * b(ib)
@@ -604,6 +520,254 @@ subroutine multiply_poly(b,nb,c,nc,d,nd)
 
 end
 
+
+subroutine multiply_poly_b0(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:0), c(0:nc)
+  double precision, intent(inout) :: d(0:nc)
+
+  integer                        :: ndtmp
+  integer                        :: ic, id, k
+  if(nc < 0) return !False if nc>=0
+
+  do ic = 0,nc
+    d(ic) = d(ic) + c(ic) * b(0)
+  enddo
+
+  do nd = nc,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+subroutine multiply_poly_b1(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:1), c(0:nc)
+  double precision, intent(inout) :: d(0:1+nc)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(nc < 0) return !False if nc>=0
+
+
+  select case (nc)
+    case (0)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1)
+
+    case (1)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(1) * b(1)
+
+    case default
+      d(0) = d(0) + c(0) * b(0)
+      do ic = 1,nc
+        d(ic) = d(ic) + c(ic) * b(0) + c(ic-1) * b(1)
+      enddo
+      d(nc+1) = d(nc+1) + c(nc) * b(1)
+
+  end select
+
+  do nd = 1+nc,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+subroutine multiply_poly_b2(b,c,nc,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nc
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:2), c(0:nc)
+  double precision, intent(inout) :: d(0:2+nc)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(nc < 0) return !False if nc>=0
+
+  select case (nc)
+    case (0)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1)
+      d(2) = d(2) + c(0) * b(2)
+
+    case (1)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(0) * b(2) + c(1) * b(1)
+      d(3) = d(3) + c(1) * b(2)
+
+    case (2)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0)
+      d(3) = d(3) + c(2) * b(1) + c(1) * b(2)
+      d(4) = d(4) + c(2) * b(2)
+
+    case default
+
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      do ic = 2,nc
+        d(ic) = d(ic) + c(ic) * b(0) + c(ic-1) * b(1) + c(ic-2) * b(2)
+      enddo
+      d(nc+1) = d(nc+1) + c(nc) * b(1) + c(nc-1) * b(2)
+      d(nc+2) = d(nc+2) + c(nc) * b(2)
+
+  end select
+
+  do nd = 2+nc,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+subroutine multiply_poly_c0(b,nb,c,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nb
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:nb), c(0:0)
+  double precision, intent(inout) :: d(0:nb)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(nb < 0) return !False if nb>=0
+
+  do ib=0,nb
+      d(ib) = d(ib) + c(0) * b(ib)
+  enddo
+
+  do nd = nb,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+subroutine multiply_poly_c1(b,nb,c,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nb
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:nb), c(0:1)
+  double precision, intent(inout) :: d(0:nb+1)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(nb < 0) return !False if nb>=0
+
+  select case (nb)
+    case (0)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(1) * b(0)
+
+    case (1)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(1) * b(1)
+
+    case default
+      d(0) = d(0) + c(0) * b(0)
+      do ib=1,nb
+        d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1)
+      enddo
+      d(nb+1) = d(nb+1) + c(1) * b(nb)
+
+  end select
+
+  do nd = nb+1,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+subroutine multiply_poly_c2(b,nb,c,d,nd)
+  implicit none
+  BEGIN_DOC
+  ! Multiply two polynomials
+  ! D(t) += B(t)*C(t)
+  END_DOC
+
+  integer, intent(in)            :: nb
+  integer, intent(out)           :: nd
+  double precision, intent(in)   :: b(0:nb), c(0:2)
+  double precision, intent(inout) :: d(0:nb+2)
+
+  integer                        :: ndtmp
+  integer                        :: ib, ic, id, k
+  if(nb < 0) return !False if nb>=0
+
+  select case (nb)
+    case (0)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(1) * b(0)
+      d(2) = d(2) + c(2) * b(0)
+
+    case (1)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(1) * b(1) + c(2) * b(0)
+      d(3) = d(3) + c(2) * b(1)
+
+    case (2)
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      d(2) = d(2) + c(0) * b(2) + c(1) * b(1) + c(2) * b(0)
+      d(3) = d(3) + c(1) * b(2) + c(2) * b(1)
+      d(4) = d(4) + c(2) * b(2)
+
+    case default
+      d(0) = d(0) + c(0) * b(0)
+      d(1) = d(1) + c(0) * b(1) + c(1) * b(0)
+      do ib=2,nb
+        d(ib) = d(ib) + c(0) * b(ib) + c(1) * b(ib-1) + c(2) * b(ib-2)
+      enddo
+      d(nb+1) = d(nb+1) + c(1) * b(nb) + c(2) * b(nb-1)
+      d(nb+2) = d(nb+2) + c(2) * b(nb)
+
+  end select
+
+  do nd = nb+2,0,-1
+    if (d(nd) /= 0.d0) exit
+  enddo
+
+end
+
+
+
+
 subroutine multiply_poly_v(b,nb,c,nc,d,nd,n_points)
   implicit none
   BEGIN_DOC
@@ -778,11 +942,11 @@ end subroutine recentered_poly2_v
 subroutine recentered_poly2_v0(P_new, lda, x_A, LD_xA, x_P, a, n_points)
 
   BEGIN_DOC
-  ! 
+  !
   ! Recenter two polynomials. Special case for b=(0,0,0)
-  ! 
+  !
   ! (x - A)^a (x - B)^0 = (x - P + P - A)^a  (x - Q + Q - B)^0
-  !                     = (x - P + P - A)^a 
+  !                     = (x - P + P - A)^a
   !
   END_DOC