added UHF Fock matrices

src/bi_ort_ints/semi_num_ints_mo.irp.f

@@ -170,6 +170,27 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3
  enddo
 END_PROVIDER 
 
+! ---
+
+BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
+
+  implicit none
+  integer :: i, j, ipoint
+
+  do ipoint = 1, n_points_final_grid
+    do i = 1, mo_num
+      do j = 1, mo_num
+        int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(1,j,i,ipoint)
+        int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(2,j,i,ipoint)
+        int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(3,j,i,ipoint)
+      enddo                                  
+    enddo
+  enddo
+
+END_PROVIDER 
+
+! ---
+
 BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
 
   BEGIN_DOC

src/bi_ort_ints/three_body_ints_bi_ort.irp.f

@@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
  character*(128)  :: name_file 
 
   three_body_ints_bi_ort = 0.d0
-  print*,'Providing the three_body_ints_bi_ort ...'
+  print *, ' Providing the three_body_ints_bi_ort ...'
   call wall_time(wall0)
   name_file = 'six_index_tensor'
 
@@ -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 ORBITALS 
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS 
   !
   END_DOC
 
@@ -104,12 +104,11 @@ end subroutine give_integrals_3_body_bi_ort
 
 ! ---
 
-
 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 ORBITALS 
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL MOLECULAR ORBITALS 
   !
   END_DOC
 
@@ -170,3 +169,39 @@ end subroutine give_integrals_3_body_bi_ort_old
 
 ! ---
 
+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 
+  !
+  END_DOC
+
+  implicit none
+  integer,          intent(in)  :: n, l, k, m, j, i
+  double precision, intent(out) :: integral
+  integer                       :: ipoint
+  double precision              :: weight
+
+  integral = 0.d0
+  do ipoint = 1, n_points_final_grid
+    weight = final_weight_at_r_vector(ipoint)                                                                          
+
+    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) & 
+              * ( 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) )
+    integral += weight * aos_in_r_array_transp(ipoint,n) * aos_in_r_array_transp(ipoint,m) &
+              * ( int2_grad1_u12_ao_t(ipoint,1,l,j) * int2_grad1_u12_ao_t(ipoint,1,k,i)    &
+                + int2_grad1_u12_ao_t(ipoint,2,l,j) * int2_grad1_u12_ao_t(ipoint,2,k,i)    &
+                + int2_grad1_u12_ao_t(ipoint,3,l,j) * int2_grad1_u12_ao_t(ipoint,3,k,i) )
+
+  enddo
+
+end subroutine give_integrals_3_body_bi_ort_ao
+
+! ---

src/hartree_fock/fock_matrix_hf.irp.f

@@ -1,12 +1,27 @@
+! ---
 
  BEGIN_PROVIDER [ double precision, ao_two_e_integral_alpha, (ao_num, ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta ,  (ao_num, ao_num) ]
+&BEGIN_PROVIDER [ double precision, ao_two_e_integral_beta , (ao_num, ao_num) ]
- use map_module
+
- implicit none
  BEGIN_DOC
- ! Alpha and Beta Fock matrices in AO basis set
+ !
+ ! 2-e part of alpha and beta Fock matrices (F^{a} & F^{b}) in AO basis set
+ ! 
+ ! F^{a} = h + G^{a}
+ ! F^{b} = h + G^{b}
+ ! 
+ ! where : 
+ !         F^{a} = J^{a} + J^{b} - K^{a} ==> G_{ij}^{a} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{a} (ki|lj)
+ !         F^{b} = J^{a} + J^{b} - K^{b} ==> G_{ij}^{b} = \sum_{k,l} P_{kl} (kl|ij) - P_{kl}^{b} (ki|lj)
+ ! 
+ ! and P_{kl} = P_{kl}^{a} + P_{kl}^{b} 
+ !
  END_DOC
 
+ use map_module
+
+ implicit none
+
  integer                        :: i,j,k,l,k1,r,s
  integer                        :: i0,j0,k0,l0
  integer*8                      :: p,q
@@ -153,6 +168,8 @@
 
 END_PROVIDER
 
+! ---
+
  BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
 &BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta,  (ao_num, ao_num) ]
  implicit none

src/non_h_ints_mu/new_grad_tc.irp.f

@@ -82,11 +82,77 @@ END_PROVIDER
 
 ! ---
 
+BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1) 
+  !
+  ! where r1 = r(ipoint)
+  !
+  ! if J(r1,r2) = u12:
+  !
+  ! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
+  !                                 = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
+  !                                 = -int2_grad1_u12_ao(:,i,j,ipoint)
+  !
+  ! if J(r1,r2) = u12 x v1 x v2
+  !
+  ! int1_grad2_u12_ao(:,i,j,ipoint) =      v2    x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
+  !                                 - \grad_2 v2 x [       \int dr1                   u12              v1 \phi_i(r1) \phi_j(r1) ] 
+  !                                 =   -0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:) 
+  !                                 +    0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:) 
+  !                                 - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
+  !
+  !
+  END_DOC
+
+  implicit none
+  integer          :: ipoint, i, j
+  double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
+
+  PROVIDE j1b_type
+  
+  if(j1b_type .eq. 3) then
+
+    do ipoint = 1, n_points_final_grid
+      x = final_grid_points(1,ipoint)
+      y = final_grid_points(2,ipoint)
+      z = final_grid_points(3,ipoint)
+
+      tmp0  = 0.5d0 * v_1b(ipoint)
+      tmp_x =  v_1b_grad(1,ipoint)
+      tmp_y =  v_1b_grad(2,ipoint)
+      tmp_z =  v_1b_grad(3,ipoint)
+  
+      do j = 1, ao_num
+        do i = 1, ao_num
+
+          tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
+          tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
+
+          int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(1,i,j,ipoint) - tmp2 * tmp_x
+          int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(2,i,j,ipoint) - tmp2 * tmp_y
+          int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_tmp_j1b(3,i,j,ipoint) - tmp2 * tmp_z
+        enddo
+      enddo
+    enddo
+
+  else
+
+    int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
+
+  endif
+
+END_PROVIDER 
+
+! ---
+
 BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num, ao_num)]
 
   BEGIN_DOC
   !
-  ! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij >
+  ! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
   !
   ! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) 
   !
@@ -98,11 +164,14 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
   integer                       :: ipoint, i, j, k, l
   double precision              :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
   double precision              :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
+  double precision              :: ao_j_r, ao_l_r, ao_l_dx, ao_l_dy, ao_l_dz
   double precision, allocatable :: ac_mat(:,:,:,:)
 
   allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
   ac_mat = 0.d0
 
+  ! ---
+
   do ipoint = 1, n_points_final_grid
     weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
 
@@ -132,12 +201,47 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
       enddo
     enddo
   enddo
+
+  ! ---
+
+  !do ipoint = 1, n_points_final_grid
+  !  weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
+
+  !  do l = 1, ao_num
+  !    ao_l_r  = weight1 * aos_in_r_array_transp         (ipoint,l)
+  !    ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
+  !    ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
+  !    ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
+
+  !    do j = 1, ao_num
+  !      ao_j_r = aos_in_r_array_transp(ipoint,j)
+
+  !      tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1) 
+  !      tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2) 
+  !      tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3) 
+
+  !      do i = 1, ao_num
+  !        do k = 1, ao_num
+
+  !          contrib_x = int2_grad1_u12_ao(1,k,i,ipoint) * tmp_x 
+  !          contrib_y = int2_grad1_u12_ao(2,k,i,ipoint) * tmp_y 
+  !          contrib_z = int2_grad1_u12_ao(3,k,i,ipoint) * tmp_z 
+
+  !          ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
+  !        enddo
+  !      enddo
+  !    enddo
+  !  enddo
+  !enddo
+
+  ! ---
  
   do j = 1, ao_num
     do l = 1, ao_num
       do i = 1, ao_num
         do k = 1, ao_num
           tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
+          !tc_grad_and_lapl_ao(k,i,l,j) = ac_mat(k,i,l,j)
         enddo
       enddo
     enddo

src/tc_keywords/EZFIO.cfg

@@ -158,7 +158,7 @@ default: 0.
 type: character*(32)
 doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
 interface: ezfio,provider,ocaml
-default: DIIS
+default: Simple 
 
 [im_thresh_tcscf]
 type: Threshold

src/tc_scf/fock_3e_bi_ortho_uhf.irp.f

@@ -0,0 +1,377 @@
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
+
+  implicit none
+  integer          :: a, b, i, j
+  double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
+  double precision :: ti, tf
+
+  !print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
+  call wall_time(ti)
+
+  fock_3e_uhf_mo_cs = 0.d0
+
+  do a = 1, mo_num
+    do b = 1, mo_num
+   
+      do j = 1, elec_beta_num
+        do i = 1, elec_beta_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_cs(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
+                                            +        I_bij_ija &
+                                            +        I_bij_jai &
+                                            - 2.d0 * I_bij_aji &
+                                            - 2.d0 * I_bij_iaj &
+                                            - 2.d0 * I_bij_jia )
+
+        enddo
+      enddo
+    enddo
+  enddo
+
+  call wall_time(tf)
+  !print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
+
+  implicit none
+  integer          :: a, b, i, j, o
+  double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
+  double precision :: ti, tf
+
+  !print *, ' PROVIDING fock_3e_uhf_mo_a ...'
+  call wall_time(ti)
+
+  o = elec_beta_num + 1
+
+  fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
+
+  do a = 1, mo_num
+    do b = 1, mo_num
+
+      ! ---
+
+      do j = o, elec_alpha_num
+        do i = 1, elec_beta_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+                                           +        I_bij_ija &
+                                           +        I_bij_jai &
+                                           -        I_bij_aji &
+                                           -        I_bij_iaj &
+                                           - 2.d0 * I_bij_jia )
+
+        enddo
+      enddo
+
+      ! ---
+
+      do j = 1, elec_beta_num
+        do i = o, elec_alpha_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+                                           +        I_bij_ija &
+                                           +        I_bij_jai &
+                                           -        I_bij_aji &
+                                           - 2.d0 * I_bij_iaj &
+                                           -        I_bij_jia )
+
+        enddo
+      enddo
+
+      ! ---
+
+      do j = o, elec_alpha_num
+        do i = o, elec_alpha_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_a(b,a) -= 0.5d0 * ( I_bij_aij &
+                                           + I_bij_ija &
+                                           + I_bij_jai &
+                                           - I_bij_aji &
+                                           - I_bij_iaj &
+                                           - I_bij_jia )
+
+        enddo
+      enddo
+
+      ! ---
+
+    enddo
+  enddo
+
+  call wall_time(tf)
+  !print *, ' total Wall time for fock_3e_uhf_mo_a =', tf - ti
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
+
+  implicit none
+  integer          :: a, b, i, j, o
+  double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
+  double precision :: ti, tf
+
+  !print *, ' PROVIDING fock_3e_uhf_mo_b ...'
+  call wall_time(ti)
+
+  o = elec_beta_num + 1
+
+  fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
+
+  do a = 1, mo_num
+    do b = 1, mo_num
+
+      ! ---
+
+      do j = o, elec_alpha_num
+        do i = 1, elec_beta_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+                                           -        I_bij_aji &
+                                           -        I_bij_iaj )
+
+        enddo
+      enddo
+
+      ! ---
+
+      do j = 1, elec_beta_num
+        do i = o, elec_alpha_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
+                                           -        I_bij_aji &
+                                           -        I_bij_jia )
+
+        enddo
+      enddo
+
+      ! ---
+
+      do j = o, elec_alpha_num
+        do i = o, elec_alpha_num
+
+          call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
+          call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
+          call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
+          call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
+          call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
+          call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
+
+          fock_3e_uhf_mo_b(b,a) -= 0.5d0 * ( I_bij_aij &
+                                           - I_bij_aji )
+
+        enddo
+      enddo
+
+      ! ---
+
+    enddo
+  enddo
+
+  call wall_time(tf)
+  !print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
+
+  BEGIN_DOC
+  !
+  ! Equations (B6) and (B7)
+  !
+  ! g <--> gamma
+  ! d <--> delta
+  ! e <--> eta
+  ! k <--> kappa
+  !
+  END_DOC
+
+  implicit none
+  integer          :: g, d, e, k, mu, nu
+  double precision :: dm_ge_a, dm_ge_b, dm_ge
+  double precision :: dm_dk_a, dm_dk_b, dm_dk
+  double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
+  double precision :: ti, tf
+
+  print *, ' PROVIDING fock_3e_uhf_ao_a ...'
+  call wall_time(ti)
+
+  fock_3e_uhf_ao_a = 0.d0
+
+ !$OMP PARALLEL DEFAULT (NONE)                                                                &
+ !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk,         &
+ !$OMP          i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
+ !$OMP SHARED  (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
+ !$OMP DO
+  do g = 1, ao_num
+    do e = 1, ao_num
+      dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
+      dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
+      dm_ge   = dm_ge_a + dm_ge_b
+
+      do d = 1, ao_num
+        do k = 1, ao_num
+          dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
+          dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
+          dm_dk   = dm_dk_a + dm_dk_b
+
+          do mu = 1, ao_num
+            do nu = 1, ao_num
+
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
+
+              fock_3e_uhf_ao_a(mu,nu) -= 0.5d0 * ( dm_ge   * dm_dk   * i_mugd_nuek &
+                                                 + dm_ge_a * dm_dk_a * i_mugd_eknu &
+                                                 + dm_ge_a * dm_dk_a * i_mugd_knue &
+                                                 - dm_ge   * dm_dk_a * i_mugd_kenu &
+                                                 - dm_ge_a * dm_dk   * i_mugd_enuk &
+                                                 - dm_ge_a * dm_dk_a * i_mugd_nuke &
+                                                 - dm_ge_b * dm_dk_b * i_mugd_nuke )
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(tf)
+  print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
+
+  BEGIN_DOC
+  !
+  ! Equations (B6) and (B7)
+  !
+  ! g <--> gamma
+  ! d <--> delta
+  ! e <--> eta
+  ! k <--> kappa
+  !
+  END_DOC
+
+  implicit none
+  integer          :: g, d, e, k, mu, nu
+  double precision :: dm_ge_a, dm_ge_b, dm_ge
+  double precision :: dm_dk_a, dm_dk_b, dm_dk
+  double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
+  double precision :: ti, tf
+
+  print *, ' PROVIDING fock_3e_uhf_ao_b ...'
+  call wall_time(ti)
+
+  fock_3e_uhf_ao_b = 0.d0
+
+ !$OMP PARALLEL DEFAULT (NONE)                                                                &
+ !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk,         &
+ !$OMP          i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
+ !$OMP SHARED  (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
+ !$OMP DO
+  do g = 1, ao_num
+    do e = 1, ao_num
+      dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
+      dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
+      dm_ge   = dm_ge_a + dm_ge_b
+
+      do d = 1, ao_num
+        do k = 1, ao_num
+          dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
+          dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
+          dm_dk   = dm_dk_a + dm_dk_b
+
+          do mu = 1, ao_num
+            do nu = 1, ao_num
+
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
+              call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
+
+              fock_3e_uhf_ao_b(mu,nu) -= 0.5d0 * ( dm_ge   * dm_dk   * i_mugd_nuek &
+                                                 + dm_ge_b * dm_dk_b * i_mugd_eknu &
+                                                 + dm_ge_b * dm_dk_b * i_mugd_knue &
+                                                 - dm_ge   * dm_dk_b * i_mugd_kenu &
+                                                 - dm_ge_b * dm_dk   * i_mugd_enuk &
+                                                 - dm_ge_b * dm_dk_b * i_mugd_nuke &
+                                                 - dm_ge_a * dm_dk_a * i_mugd_nuke )
+            enddo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(tf)
+  print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
+
+END_PROVIDER 
+
+! ---
+

src/tc_scf/fock_tc.irp.f

@@ -31,13 +31,22 @@
           density_b = TCSCF_density_matrix_ao_beta (l,j)
           density   = density_a + density_b                      
 
+          !!                                         rho(l,j)   *      < k l| T | i j>
+          !two_e_tc_non_hermit_integral_alpha(k,i) += density   * ao_two_e_tc_tot(l,j,k,i)
+          !!                                         rho(l,j)   *      < k l| T | i j>
+          !two_e_tc_non_hermit_integral_beta (k,i) += density   * ao_two_e_tc_tot(l,j,k,i)
+          !!                                         rho_a(l,j) *      < l k| T | i j>
+          !two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
+          !!                                         rho_b(l,j) *      < l k| T | i j>
+          !two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
+
           !                                         rho(l,j)   *      < k l| T | i j>
-          two_e_tc_non_hermit_integral_alpha(k,i) += density   * ao_two_e_tc_tot(l,j,k,i)
+          two_e_tc_non_hermit_integral_alpha(k,i) += density   * ao_two_e_tc_tot(k,i,l,j)
           !                                         rho(l,j)   *      < k l| T | i j>
-          two_e_tc_non_hermit_integral_beta (k,i) += density   * ao_two_e_tc_tot(l,j,k,i)
+          two_e_tc_non_hermit_integral_beta (k,i) += density   * ao_two_e_tc_tot(k,i,l,j)
-          !                                         rho_a(l,j) *      < l k| T | i j>
+          !                                         rho_a(l,j) *      < k l| T | j i>
           two_e_tc_non_hermit_integral_alpha(k,i) -= density_a * ao_two_e_tc_tot(k,j,l,i)
-          !                                         rho_b(l,j) *      < l k| T | i j>
+          !                                         rho_b(l,j) *      < k l| T | j i>
           two_e_tc_non_hermit_integral_beta (k,i) -= density_b * ao_two_e_tc_tot(k,j,l,i)
 
         enddo
@@ -84,13 +93,23 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
   END_DOC
 
   implicit none
+  double precision, allocatable :: tmp(:,:)
 
   if(bi_ortho) then
 
+    !allocate(tmp(ao_num,ao_num))
+    !tmp = Fock_matrix_tc_ao_alpha
+    !if(three_body_h_tc) then
+    !  tmp += fock_3e_uhf_ao_a
+    !endif
+    !call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1))
+    !deallocate(tmp)
+
     call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
                           , Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
     if(three_body_h_tc) then
-      Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
+      !Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
+      Fock_matrix_tc_mo_alpha += fock_3e_uhf_mo_a
     endif
 
   else
@@ -110,14 +129,23 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
   END_DOC
 
   implicit none
+  double precision, allocatable :: tmp(:,:)
 
   if(bi_ortho) then
 
-   call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
+    !allocate(tmp(ao_num,ao_num))
-                         , Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
+    !tmp = Fock_matrix_tc_ao_beta
+    !if(three_body_h_tc) then
+    !  tmp += fock_3e_uhf_ao_b
+    !endif
+    !call ao_to_mo_bi_ortho(tmp, size(tmp, 1), Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1))
+    !deallocate(tmp)
 
+    call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
+                          , Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
     if(three_body_h_tc) then
-      Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
+      !Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
+      Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
     endif
 
   else

src/tc_scf/fock_three_bi_ortho_new_new.irp.f

@@ -1,202 +1,266 @@
 
+! ---
+
 BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
- implicit none
+
- integer :: i,a,j,k
+  implicit none
- double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
+  integer :: i, a
- fock_a_tot_3e_bi_orth = 0.d0
+
- do i = 1, mo_num
+  fock_a_tot_3e_bi_orth = 0.d0
-  do a = 1, mo_num
+
-   fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
+  do i = 1, mo_num
-   fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
+    do a = 1, mo_num
-   fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
+      fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth  (a,i)
+      fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i)
+      fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i)
+    enddo
   enddo
- enddo
+
 END_PROVIDER 
 
+! ---
+
 BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
- implicit none
+
- integer :: i,a,j,k
+  implicit none
- double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
+  integer :: i, a
- fock_b_tot_3e_bi_orth = 0.d0
+
- do i = 1, mo_num
+  fock_b_tot_3e_bi_orth = 0.d0
-  do a = 1, mo_num
+
-   fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i)
+  do i = 1, mo_num
-   fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
+    do a = 1, mo_num
-   fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
+      fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth  (a,i)
+      fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i)
+      fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i)
+    enddo
   enddo
- enddo
+
 END_PROVIDER 
 
+! ---
+
 BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
- implicit none
- integer :: i,a,j,k
- double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
- double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
- double precision :: new
- fock_cs_3e_bi_orth = 0.d0
- do i = 1, mo_num
-  do a = 1, mo_num
-   
-   do j = 1, elec_beta_num
-    do k = 1, elec_beta_num
-!      call contrib_3e_sss(a,i,j,k,contrib_sss)
-!      call contrib_3e_soo(a,i,j,k,contrib_soo)
-!      call contrib_3e_sos(a,i,j,k,contrib_sos)
-!      contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
 
-      call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
+  implicit none
-      call  give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
+  integer          :: i, a, j, k
-      call  give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
+  double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
- ! negative terms :: exchange contrib
+  double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
-      call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+  double precision :: new
-      call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+
-      call  give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
+  fock_cs_3e_bi_orth = 0.d0
-      new  = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) & 
+
-             -1.5d0 * exch_13_int - exch_23_int
+  do i = 1, mo_num
-      fock_cs_3e_bi_orth(a,i) += new
+    do a = 1, mo_num
+    
+      do j = 1, elec_beta_num
+        do k = 1, elec_beta_num
+
+          !!call contrib_3e_sss(a,i,j,k,contrib_sss)
+          !!call contrib_3e_soo(a,i,j,k,contrib_soo)
+          !!call contrib_3e_sos(a,i,j,k,contrib_sos)
+          !!contrib = 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
+ 
+          call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
+          call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
+          call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
+
+          ! negative terms :: exchange contrib
+          call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+          call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+          call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
+
+          new = 2.d0 * direct_int + 0.5d0 * (c_3_int + c_minus_3_int - exch_12_int) -1.5d0 * exch_13_int - exch_23_int
+
+          fock_cs_3e_bi_orth(a,i) += new
+        enddo
+      enddo
     enddo
-   enddo
-  
   enddo
- enddo
+ 
- fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
+  fock_cs_3e_bi_orth = - fock_cs_3e_bi_orth
 
 END_PROVIDER 
 
+! ---
 
 BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
- implicit none
- integer :: i,a,j,k
- double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
- double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
- double precision :: new
- fock_a_tmp1_bi_ortho = 0.d0
- do i = 1, mo_num
-  do a = 1, mo_num
-   
-   do j = elec_beta_num + 1, elec_alpha_num 
-    do k = 1, elec_beta_num
-      call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
-      call  give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
-      call  give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
-      call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
-      call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
-      call  give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
-      fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) &
-      + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
-    enddo
-   enddo
 
+  implicit none
+  integer          :: i, a, j, k
+  double precision :: contrib_sss, contrib_sos, contrib_soo, contrib
+  double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
+  double precision :: new
+
+  fock_a_tmp1_bi_ortho = 0.d0
+
+  do i = 1, mo_num
+    do a = 1, mo_num
+    
+      do j = elec_beta_num + 1, elec_alpha_num 
+        do k = 1, elec_beta_num
+          call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
+          call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
+          call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
+          call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+          call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+          call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
+          
+          fock_a_tmp1_bi_ortho(a,i) += 1.5d0 * (direct_int - exch_13_int) + 0.5d0 * (c_3_int + c_minus_3_int - exch_23_int - exch_12_int)
+        enddo
+      enddo
+    enddo
   enddo
- enddo
+
- fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
+  fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
+
 END_PROVIDER 
 
+! ---
+
 BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
- implicit none
+
- integer :: i,a,j,k
+  implicit none
- double precision :: contrib_sss
+  integer          :: i, a, j, k
- fock_a_tmp2_bi_ortho = 0.d0
+  double precision :: contrib_sss
- do i = 1, mo_num
+ 
-  do a = 1, mo_num
+  fock_a_tmp2_bi_ortho = 0.d0
-   do j = 1, elec_alpha_num
+
-    do k = elec_beta_num+1, elec_alpha_num
+  do i = 1, mo_num
-      call contrib_3e_sss(a,i,j,k,contrib_sss)
+    do a = 1, mo_num
-      fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
+      do j = 1, elec_alpha_num
+        do k = elec_beta_num+1, elec_alpha_num
+          call contrib_3e_sss(a, i, j, k, contrib_sss)
+
+          fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
+        enddo
+      enddo
     enddo
-   enddo
   enddo
- enddo
+
 END_PROVIDER 
 
-
+! ---
-
-
 
 BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
- implicit none
- integer :: i,a,j,k
- double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
- double precision :: new
- fock_b_tmp1_bi_ortho = 0.d0
- do i = 1, mo_num
-  do a = 1, mo_num
-   
-   do j = 1, elec_beta_num
-    do k = elec_beta_num+1, elec_alpha_num
-      call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
-      call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
-      call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
-      fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
-    enddo
-   enddo
 
+  implicit none
+  integer          :: i, a, j, k
+  double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
+  double precision :: new
+
+  fock_b_tmp1_bi_ortho = 0.d0
+
+  do i = 1, mo_num
+    do a = 1, mo_num
+      do j = 1, elec_beta_num
+        do k = elec_beta_num+1, elec_alpha_num
+          call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
+          call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+          call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+
+          fock_b_tmp1_bi_ortho(a,i) += 1.5d0 * direct_int - 0.5d0 * exch_23_int - exch_13_int
+        enddo
+      enddo
+    enddo
   enddo
- enddo
+
- fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
+  fock_b_tmp1_bi_ortho = - fock_b_tmp1_bi_ortho
+
 END_PROVIDER 
 
+! ---
+
 BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
- implicit none
+
- integer :: i,a,j,k
+  implicit none
- double precision :: contrib_soo
+  integer          :: i, a, j, k
- fock_b_tmp2_bi_ortho = 0.d0
+  double precision :: contrib_soo
- do i = 1, mo_num
+
-  do a = 1, mo_num
+  fock_b_tmp2_bi_ortho = 0.d0
-   do j = elec_beta_num + 1, elec_alpha_num 
+
-    do k = 1, elec_alpha_num
+  do i = 1, mo_num
-      call contrib_3e_soo(a,i,j,k,contrib_soo)
+    do a = 1, mo_num
-      fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
+      do j = elec_beta_num + 1, elec_alpha_num 
+        do k = 1, elec_alpha_num
+          call contrib_3e_soo(a, i, j, k, contrib_soo)
+
+          fock_b_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_soo
+        enddo
+      enddo
     enddo
-   enddo
   enddo
- enddo
+
 END_PROVIDER 
 
-subroutine contrib_3e_sss(a,i,j,k,integral)
+! ---
- implicit none
+
- integer, intent(in) :: a,i,j,k
+subroutine contrib_3e_sss(a, i, j, k, integral)
- BEGIN_DOC
+
- ! returns the pure same spin contribution to F(a,i) from two orbitals j,k
+  BEGIN_DOC
- END_DOC
+  ! returns the pure same spin contribution to F(a,i) from two orbitals j,k
- double precision, intent(out) :: integral
+  END_DOC
- double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
+ 
- call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
+  implicit none
- call  give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
+  integer,          intent(in)  :: a, i, j, k
- call  give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
+  double precision, intent(out) :: integral
- integral = direct_int + c_3_int + c_minus_3_int 
+  double precision              :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
- ! negative terms :: exchange contrib
+
- call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+  call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
- call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+  call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int)      ! < a k j | j i k >
- call  give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
+  call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
- integral += - exch_13_int - exch_23_int  - exch_12_int 
+  integral = direct_int + c_3_int + c_minus_3_int 
- integral = -integral
+
+  ! negative terms :: exchange contrib
+  call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 
+  call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
+  call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
+  integral += - exch_13_int - exch_23_int  - exch_12_int 
+
+  integral = -integral
+
 end
 
+! ---
+
 subroutine contrib_3e_soo(a,i,j,k,integral)
- implicit none
+
- integer, intent(in) :: a,i,j,k
+  BEGIN_DOC
- BEGIN_DOC
+  ! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
- ! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
+  END_DOC
- END_DOC
+
- double precision, intent(out) :: integral
+  implicit none
- double precision :: direct_int, exch_23_int
+  integer,          intent(in)  :: a, i, j, k
- call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
+  double precision, intent(out) :: integral
- call  give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
+  double precision              :: direct_int, exch_23_int
- integral = direct_int - exch_23_int 
+
- integral = -integral
+  call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
+  call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
+  integral = direct_int - exch_23_int 
+
+  integral = -integral
+
 end
 
-subroutine contrib_3e_sos(a,i,j,k,integral)
+! ---
- implicit none
+
- integer, intent(in) :: a,i,j,k
+subroutine contrib_3e_sos(a, i, j, k, integral)
- BEGIN_DOC
+
- ! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
+  BEGIN_DOC
- END_DOC
+  ! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
- double precision, intent(out) :: integral
+  END_DOC
- double precision :: direct_int, exch_13_int
+
- call  give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
+  implicit none
- call  give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 
+  integer,          intent(in)  :: a, i, j, k
- integral = direct_int - exch_13_int 
+  double precision, intent(out) :: integral
- integral = -integral
+  double precision              :: direct_int, exch_13_int
+
+  call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
+  call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 
+  integral = direct_int - exch_13_int 
+
+  integral = -integral
+
 end
+
+! ---
+

src/tc_scf/tc_scf.irp.f

@@ -145,8 +145,10 @@ subroutine simple_tcscf()
       endif
       e_delta = dabs(TC_HF_energy - e_save)
 
-      print *, ' delta E  = ', e_delta
+      print *, ' delta E           = ', e_delta
-      print *, ' gradient = ', grad_non_hermit
+      print *, ' gradient          = ', grad_non_hermit
+      print *, ' max TC DIIS error = ', maxval(abs(FQS_SQF_mo))
+
       !print *, ' gradient= ', grad_non_hermit_right
 
       !rho_new   = TCSCF_bi_ort_dm_ao
@@ -168,6 +170,8 @@ subroutine simple_tcscf()
       TOUCH mo_l_coef mo_r_coef
       call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
 
+      !call test_fock_3e_uhf_mo()
+
       print *, ' ***'
       print *, ''
 
@@ -202,3 +206,64 @@ end subroutine simple_tcscf
 
 ! ---
 
+subroutine test_fock_3e_uhf_mo()
+
+  implicit none
+  integer          :: i, j
+  double precision :: diff_tot, diff_ij, thr_ih, norm
+
+  thr_ih = 1d-12
+
+  PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
+  PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
+
+  ! ---
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_mo_a     (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_a_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_a = ', diff_tot / norm
+  print *, '      norm_a = ', norm
+  print *, ' '
+
+  ! ---
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_mo_b     (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_b_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_b = ', diff_tot/norm
+  print *, '      norm_b = ', norm
+  print *, ' '
+
+  ! ---
+
+end subroutine test_fock_3e_uhf_mo()
+

src/tc_scf/test_int.irp.f

@@ -9,22 +9,29 @@ program test_ints
   print *, 'starting ...'
 
   my_grid_becke  = .True.
-!  my_n_pt_r_grid = 30
+  my_n_pt_r_grid = 30
-!  my_n_pt_a_grid = 50
+  my_n_pt_a_grid = 50
-  my_n_pt_r_grid = 10 ! small grid for quick debug
+ ! my_n_pt_r_grid = 10 ! small grid for quick debug
-  my_n_pt_a_grid = 26 ! small grid for quick debug
+ ! my_n_pt_a_grid = 26 ! small grid for quick debug
   touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
- call routine_int2_u_grad1u_j1b2 
+ !call routine_int2_u_grad1u_j1b2 
- call routine_v_ij_erf_rk_cst_mu_j1b
+ !call routine_v_ij_erf_rk_cst_mu_j1b
- call routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
+ !call routine_x_v_ij_erf_rk_cst_mu_tmp_j1b
- call routine_v_ij_u_cst_mu_j1b
+ !call routine_v_ij_u_cst_mu_j1b
 
 !
 ! call routine_test_j1b
 
-! call routine_int2_grad1u2_grad2u2_j1b2
+ !call routine_int2_grad1u2_grad2u2_j1b2
+
+
+  !call test_fock_3e_uhf_ao()
+  call test_fock_3e_uhf_mo()
+
 end
 
+! ---
+
 subroutine routine_test_j1b
  implicit none
  integer :: i,icount,j
@@ -286,13 +293,13 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
  double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
  double precision, allocatable :: ints(:,:,:)
  allocate(ints(ao_num, ao_num, n_points_final_grid))
- do ipoint = 1, n_points_final_grid
+! do ipoint = 1, n_points_final_grid
-  do i = 1, ao_num
+!  do i = 1, ao_num
-   do j = 1, ao_num
+!   do j = 1, ao_num
-    read(33,*)ints(j,i,ipoint)
+!    read(33,*)ints(j,i,ipoint)
-   enddo
+!   enddo
-  enddo
+!  enddo
- enddo
+! enddo
 
  allocate(array(ao_num, ao_num, ao_num, ao_num))
  array = 0.d0
@@ -344,3 +351,149 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
   
 
 end
+
+! ---
+
+subroutine test_fock_3e_uhf_ao()
+
+  implicit none
+  integer                       :: i, j
+  double precision              :: diff_tot, diff_ij, thr_ih, norm
+  double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
+
+  thr_ih = 1d-7
+
+  PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
+
+  ! ---
+
+  PROVIDE fock_3e_uhf_ao_a 
+
+  allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
+  call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a   , size(fock_3e_uhf_ao_a   , 1) &
+                        , fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_ao_a_mo(j,i) - fock_a_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_ao_a_mo  (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_a_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_a = ', diff_tot / norm
+  print *, ' '
+
+  deallocate(fock_3e_uhf_ao_a_mo)
+
+  ! ---
+
+  PROVIDE fock_3e_uhf_ao_b
+
+  allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
+  call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b   , size(fock_3e_uhf_ao_b   , 1) &
+                        , fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_ao_b_mo(j,i) - fock_b_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_ao_b_mo  (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_b_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_b = ', diff_tot/norm
+
+  deallocate(fock_3e_uhf_ao_b_mo)
+
+  ! ---
+
+end subroutine test_fock_3e_uhf_ao()
+
+! ---
+
+subroutine test_fock_3e_uhf_mo()
+
+  implicit none
+  integer          :: i, j
+  double precision :: diff_tot, diff_ij, thr_ih, norm
+
+  thr_ih = 1d-12
+
+  PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
+  PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
+
+  ! ---
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_mo_a     (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_a_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_a = ', diff_tot / norm
+  print *, '      norm_a = ', norm
+  print *, ' '
+
+  ! ---
+
+  norm     = 0.d0
+  diff_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+
+      diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
+      if(diff_ij .gt. thr_ih) then
+        print *, ' difference on ', j, i
+        print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
+        print *, ' UHF  : ', fock_3e_uhf_mo_b     (j,i)
+        !stop
+      endif
+
+      norm     += dabs(fock_b_tot_3e_bi_orth(j,i))
+      diff_tot += diff_ij
+    enddo
+  enddo
+  print *, ' diff on F_b = ', diff_tot/norm
+  print *, '      norm_b = ', norm
+  print *, ' '
+
+  ! ---
+
+end subroutine test_fock_3e_uhf_mo()
+
+! ---
+
+
+
+
+