devide BH jast coeff by 2 direct

2024-09-13 06:18:30 +02:00 · 2024-08-04 11:58:19 +02:00 · 2024-08-04 11:58:19 +02:00 · dee440747f
commit dee440747f
parent e20d44c6af
9 changed files with 18 additions and 35 deletions
--- a/plugins/local/jastrow/bh_param.irp.f
+++ b/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

--- a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
+++ b/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
--- a/plugins/local/non_h_ints_mu/tc_integ.irp.f
+++ b/plugins/local/non_h_ints_mu/tc_integ.irp.f
@ -204,7 +204,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
    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.)
+      call ezfio_set_work_empty(.False.)
      write(11) int2_grad1_u12_ao
    close(11)
    call ezfio_set_tc_keywords_io_tc_integ('Read')
--- a/plugins/local/tc_int/compute_tc_int.irp.f
+++ b/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
--- a/plugins/local/tc_int/cutc_module.F90
+++ b/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
--- a/plugins/local/tc_int/deb_tc_int_cuda.irp.f
+++ b/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)
--- a/plugins/local/tc_int/jast_grad_full.irp.f
+++ b/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
--- a/plugins/local/tc_int/write_tc_int_cuda.irp.f
+++ b/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)

--- a/plugins/local/tc_scf/tc_scf_energy.irp.f
+++ b/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