devide BH jast coeff by 2 direct

plugins/local/jastrow/bh_param.irp.f

@@ -232,6 +232,14 @@
 
   ! ---
 
+  do i_nucl = 1, nucl_num
+    do p = 1, jBH_size
+      if(jBH_m(p,i_nucl) .eq. jBH_n(p,i_nucl)) then
+        jBH_c(p,i_nucl) = 0.5d0 * jBH_c(p,i_nucl)
+      endif
+    enddo
+  enddo
+
   print *, ' parameters for Boys-Handy Jastrow'
   print *, ' nb of terms per nucleus = ', jBH_size
 

plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f

@@ -335,9 +335,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
           npA = jBH_n(p,i_nucl)
           opA = jBH_o(p,i_nucl)
           tmp = jBH_c(p,i_nucl)
-          if(mpA .eq. npA) then
-            tmp = tmp * 0.5d0
-          endif
 
           tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
           tmp1 = tmp1 * g12_power(opA) * tmp

plugins/local/tc_int/compute_tc_int.irp.f

@@ -200,7 +200,7 @@ subroutine provide_int2_grad1_u12_ao()
       do k = 1, ao_num
         do ipoint = 1, n_points_final_grid
 
-          weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
+          weight1 = final_weight_at_r_vector(ipoint)
           ao_i_r  = aos_in_r_array_transp(ipoint,i)
           ao_k_r  = aos_in_r_array_transp(ipoint,k)
 
@@ -211,7 +211,7 @@ subroutine provide_int2_grad1_u12_ao()
     !$OMP END DO
     !$OMP END PARALLEL
 
-    call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0           &
+    call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0          &
               , int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
               , 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
   enddo

plugins/local/tc_int/cutc_module.F90

@@ -34,7 +34,7 @@ module cutc_module
       integer(c_int), intent(in)        :: m_bh(size_bh,n_nuc)
       integer(c_int), intent(in)        :: n_bh(size_bh,n_nuc)
       integer(c_int), intent(in)        :: o_bh(size_bh,n_nuc)
-      real(c_double), intent(out)       :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
+      real(c_double), intent(out)       :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,3)
       real(c_double), intent(out)       :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
 
     end subroutine tc_int_c
@@ -66,7 +66,7 @@ module cutc_module
       integer(c_int), intent(in)        :: m_bh(size_bh,n_nuc)
       integer(c_int), intent(in)        :: n_bh(size_bh,n_nuc)
       integer(c_int), intent(in)        :: o_bh(size_bh,n_nuc)
-      real(c_double), intent(out)       :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
+      real(c_double), intent(out)       :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,3)
       real(c_double), intent(out)       :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
 
     end subroutine deb_int_2e_ao

plugins/local/tc_int/deb_tc_int_cuda.irp.f

@@ -119,7 +119,7 @@ subroutine deb_int_2e_ao_gpu()
   call ezfio_set_tc_int_blockxSize(sB)
   call ezfio_set_tc_int_nxBlocks(nB)
 
-  allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4))
+  allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,3))
   allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
 
   call deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize,           &
@@ -268,7 +268,7 @@ subroutine deb_int_2e_ao_gpu()
   print *, ' precision on int2_grad1_u12_ao '
   err_tot = 0.d0
   nrm_tot = 0.d0
-  do m = 1, 4
+  do m = 1, 3
     do ipoint = 1, n_points_final_grid
       do j = 1, ao_num
         do i = 1, ao_num
@@ -310,23 +310,6 @@ subroutine deb_int_2e_ao_gpu()
   enddo
   print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
 
-
-  ! ---
-
-  print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
-  open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
-    call ezfio_set_work_empty(.False.)
-    write(11) int2_grad1_u12_ao_gpu(:,:,:,1:3)
-  close(11)
-
-  print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
-  open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
-  call ezfio_set_work_empty(.False.)
-  do k = 1, ao_num
-    write(11) int_2e_ao_gpu(:,:,:,k)
-  enddo
-  close(11)
-
   ! ---
 
   deallocate(int_fct_long_range, grad1_u12, c_mat)

plugins/local/tc_int/jast_grad_full.irp.f

@@ -170,11 +170,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
         npA = jBH_n(p,i_nucl)
         opA = jBH_o(p,i_nucl)
 
-        ! TODO to it when reading the parameters
-        if(mpA .eq. npA) then
-          tmp = tmp * 0.5d0
-        endif
-
         tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
         tmp1 = tmp1 * g12_power(opA) * tmp
         tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp

plugins/local/tc_int/write_tc_int_cuda.irp.f

@@ -75,7 +75,7 @@ subroutine do_work_on_gpu()
   allocate(rn(3,nucl_num))
   allocate(aos_data1(n_points_final_grid,ao_num,4))
   allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
-  allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
+  allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
   allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
 
 
@@ -166,7 +166,7 @@ subroutine do_work_on_gpu()
   print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
   open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
     call ezfio_set_work_empty(.False.)
-    write(11) int2_grad1_u12_ao(:,:,:,1:3)
+    write(11) int2_grad1_u12_ao
   close(11)
   deallocate(int2_grad1_u12_ao)
 

plugins/local/tc_scf/tc_scf_energy.irp.f

@@ -28,7 +28,7 @@
     enddo
   enddo
 
-  if((three_body_h_tc .eq. .False.) .and. (.not. noL_standard)) then
+  if((three_body_h_tc .eqv. .False.) .and. (.not. noL_standard)) then
     TC_HF_three_e_energy = 0.d0
   else
     TC_HF_three_e_energy = noL_0e