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Merge pull request #283 from AbdAmmar/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-05-10 22:43:10 +02:00 committed by GitHub
commit 0f29cabbae
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5 changed files with 52 additions and 20 deletions
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3
src/ao_many_one_e_ints/listj1b.irp.f
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@ -336,7 +336,8 @@ END_PROVIDER
r2 = dx*dx + dy*dy + dz*dz
ii = ii + 1
List_all_comb_b3_coef( ii) = dexp(-tmp1*tmp2*tmp4*r2)
! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

2
src/non_h_ints_mu/debug_fit.irp.f
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@ -266,6 +266,8 @@ subroutine test_list_b3()
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in list_b3 on', ipoint
print *, ' r = ', r
print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
print *, ' analyt = ', i_exc
print *, ' numeri = ', i_num
print *, ' diff = ', acc_ij

4
src/non_h_ints_mu/grad_squared.irp.f
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@ -403,7 +403,9 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
! ---
if((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
print*, " going through Manu's IPP"
! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance

58
src/non_h_ints_mu/tc_integ.irp.f
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@ -219,28 +219,50 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO
!$OMP END PARALLEL
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance
!PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
PROVIDE u12sq_j1bsq grad12_j12
if(use_ipp) then
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
!int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance
PROVIDE u12sq_j1bsq grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP END DO
!$OMP END PARALLEL
else
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12, u12_grad1_u12_j1b_grad1_j1b)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
elseif(j1b_type .ge. 100) then

5
src/tc_keywords/EZFIO.cfg
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@ -220,4 +220,9 @@ doc: If |true|, save the bi-ortho wave functions in a sorted way
interface: ezfio,provider,ocaml
default: True
[use_ipp]
type: logical
doc: If |true|, use Manu IPP
interface: ezfio,provider,ocaml
default: True