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QuantumPackage/plugins/local/tc_int/no_0e.irp.f
Abdallah Ammar 2b24424891 2e-noL with CUDA
2024-08-08 23:41:03 +02:00

413 lines
15 KiB
Fortran
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! ---
subroutine provide_no_0e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_0e)
BEGIN_DOC
!
! < Phi_left | L | Phi_right >
!
END_DOC
implicit none
integer, intent(in) :: n_grid, n_mo
integer, intent(in) :: ne_a, ne_b
double precision, intent(in) :: wr1(n_grid)
double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
double precision, intent(out) :: noL_0e
integer :: i, j, k, ipoint
double precision :: t0, t1
double precision, allocatable :: tmp(:)
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
if(ne_a .eq. ne_b) then
allocate(tmp(ne_b))
allocate(tmp_L(n_grid,3), tmp_R(n_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, wr1, &
!$OMP int2_grad1_u12, tmp)
!$OMP DO
do j = 1, ne_b
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_grid
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp_O, tmp_J)
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, ne_b
do ipoint = 1, n_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp_M, tmp_S)
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, ne_b
do j = 1, ne_b
do ipoint = 1, n_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_grid))
do ipoint = 1, n_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = wr1(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
noL_0e = noL_0e -2.d0 * (sum(tmp))
deallocate(tmp)
else
allocate(tmp(ne_a))
allocate(tmp_L(n_grid,3), tmp_R(n_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp, wr1)
!$OMP DO
do j = 1, ne_b
tmp_L = 0.d0
tmp_R = 0.d0
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_grid
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
do i = 1, ne_b
do ipoint = 1, n_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
do ipoint = 1, n_grid
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
! ---
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp, wr1)
!$OMP DO
do j = ne_b+1, ne_a
tmp_L = 0.d0
tmp_R = 0.d0
do i = 1, ne_a
do ipoint = 1, n_grid
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_grid
tmp(j) = tmp(j) + 0.5d0 * wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmp_L, tmp_R)
! ---
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
tmp_O = 0.d0
tmp_J = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp_O, tmp_J)
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
tmp_O_priv = 0.d0
tmp_J_priv = 0.d0
!$OMP DO
do i = 1, ne_b
do ipoint = 1, n_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,i)
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,i)
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_O = tmp_O + tmp_O_priv
tmp_J = tmp_J + tmp_J_priv
!$OMP END CRITICAL
deallocate(tmp_O_priv, tmp_J_priv)
!$OMP END PARALLEL
! ---
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
tmp_M = 0.d0
tmp_S = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp_M, tmp_S)
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
tmp_M_priv = 0.d0
tmp_S_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, ne_b
do j = 1, ne_b
do ipoint = 1, n_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = ne_b+1, ne_a
do j = 1, ne_b
do ipoint = 1, n_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = ne_b+1, ne_a
do j = ne_b+1, ne_a
do ipoint = 1, n_grid
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmp_M = tmp_M + tmp_M_priv
tmp_S = tmp_S + tmp_S_priv
!$OMP END CRITICAL
deallocate(tmp_M_priv, tmp_S_priv)
!$OMP END PARALLEL
allocate(tmp(n_grid))
do ipoint = 1, n_grid
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
tmp(ipoint) = wr1(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
enddo
noL_0e = noL_0e -2.d0 * (sum(tmp))
deallocate(tmp)
endif
call wall_time(t1)
write(*,"(A,2X,F15.7)") ' wall time for noL_0e (sec) = ', (t1 - t0)
return
end
! ---
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