added explicit PROVIDE in F(3e)

src/tc_scf/fock_3e_bi_ortho_uhf.irp.f

@@ -8,6 +8,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
   double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
   double precision :: ti, tf
 
+  PROVIDE mo_l_coef mo_r_coef
+
   !print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
   call wall_time(ti)
 
@@ -52,6 +54,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
   double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
   double precision :: ti, tf
 
+  PROVIDE mo_l_coef mo_r_coef
+
   !print *, ' PROVIDING fock_3e_uhf_mo_a ...'
   call wall_time(ti)
 
@@ -147,6 +151,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
   double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
   double precision :: ti, tf
 
+  PROVIDE mo_l_coef mo_r_coef
+
   !print *, ' PROVIDING fock_3e_uhf_mo_b ...'
   call wall_time(ti)
 

src/tc_scf/fock_three_bi_ortho_new_new.irp.f

@@ -6,6 +6,8 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
   implicit none
   integer :: i, a
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_a_tot_3e_bi_orth = 0.d0
 
   do i = 1, mo_num
@@ -25,6 +27,8 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
   implicit none
   integer :: i, a
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_b_tot_3e_bi_orth = 0.d0
 
   do i = 1, mo_num
@@ -47,6 +51,8 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
   double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
   double precision :: new
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_cs_3e_bi_orth = 0.d0
 
   do i = 1, mo_num
@@ -91,6 +97,8 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
   double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
   double precision :: new
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_a_tmp1_bi_ortho = 0.d0
 
   do i = 1, mo_num
@@ -122,6 +130,8 @@ BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
   implicit none
   integer          :: i, a, j, k
   double precision :: contrib_sss
+
+  PROVIDE mo_l_coef mo_r_coef
  
   fock_a_tmp2_bi_ortho = 0.d0
 
@@ -148,6 +158,8 @@ BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
   double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
   double precision :: new
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_b_tmp1_bi_ortho = 0.d0
 
   do i = 1, mo_num
@@ -176,6 +188,8 @@ BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
   integer          :: i, a, j, k
   double precision :: contrib_soo
 
+  PROVIDE mo_l_coef mo_r_coef
+
   fock_b_tmp2_bi_ortho = 0.d0
 
   do i = 1, mo_num
@@ -199,12 +213,14 @@ 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
   END_DOC
- 
+
   implicit none
   integer,          intent(in)  :: a, i, j, k
   double precision, intent(out) :: integral
   double precision              :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
 
+  PROVIDE mo_l_coef mo_r_coef
+
   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 >
@@ -233,6 +249,8 @@ subroutine contrib_3e_soo(a,i,j,k,integral)
   double precision, intent(out) :: integral
   double precision              :: direct_int, exch_23_int
 
+  PROVIDE mo_l_coef mo_r_coef
+
   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 
@@ -249,6 +267,8 @@ subroutine contrib_3e_sos(a, i, j, k, integral)
   ! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
   END_DOC
 
+  PROVIDE mo_l_coef mo_r_coef
+
   implicit none
   integer,          intent(in)  :: a, i, j, k
   double precision, intent(out) :: integral

src/tc_scf/tc_scf.irp.f

@@ -170,7 +170,7 @@ 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()
+      call test_fock_3e_uhf_mo()
 
       print *, ' ***'
       print *, ''
@@ -226,9 +226,9 @@ subroutine test_fock_3e_uhf_mo()
 
       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 *, ' difference on ', j, i
-        print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
+        !print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
-        print *, ' UHF  : ', fock_3e_uhf_mo_a     (j,i)
+        !print *, ' UHF  : ', fock_3e_uhf_mo_a     (j,i)
         !stop
       endif
 
@@ -249,9 +249,9 @@ subroutine test_fock_3e_uhf_mo()
 
       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 *, ' difference on ', j, i
-        print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
+        !print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
-        print *, ' UHF  : ', fock_3e_uhf_mo_b     (j,i)
+        !print *, ' UHF  : ', fock_3e_uhf_mo_b     (j,i)
         !stop
       endif
 

src/tc_scf/test_int.irp.f

@@ -25,7 +25,7 @@ program test_ints
  !call routine_int2_grad1u2_grad2u2_j1b2
 
 
-  call test_fock_3e_uhf_ao()
+  !call test_fock_3e_uhf_ao()
   call test_fock_3e_uhf_mo()
 
 end