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qp2/plugins/local/tc_int/no_2e.irp.f
Abdallah Ammar 2b24424891 2e-noL with CUDA
2024-08-08 23:41:03 +02:00

606 lines
24 KiB
Fortran
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! ---
subroutine provide_no_2e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_2e)
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_2e(n_mo,n_mo,n_mo,n_mo)
integer :: p, q, s, t, i, ipoint
double precision :: t0, t1
double precision, allocatable :: tmpO(:), tmpJ(:,:)
double precision, allocatable :: tmpA(:,:,:), tmpB(:,:,:)
double precision, allocatable :: tmpC(:,:,:,:), tmpD(:,:,:,:)
double precision, allocatable :: tmpE(:,:,:,:)
call wall_time(t0)
if(ne_a .eq. ne_b) then
allocate(tmpO(n_grid), tmpJ(n_grid,3))
allocate(tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo))
allocate(tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo))
allocate(tmpE(n_mo,n_mo,n_mo,n_mo))
tmpO = 0.d0
tmpJ = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(n_mo, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB)
!$OMP DO
do p = 1, n_mo
tmpA(:,:,p) = 0.d0
tmpB(:,:,p) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(n_mo, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
!$OMP DO COLLAPSE(2)
do s = 1, n_mo
do p = 1, n_mo
do ipoint = 1, n_grid
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
enddo ! ipoint
tmpC(:,4,p,s) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmpO, tmpJ, tmpA, tmpB)
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
deallocate(tmpC, tmpD)
call sum_a_at(tmpE, n_mo*n_mo)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(n_mo, tmpE, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, n_mo
do s = 1, n_mo
do q = 1, n_mo
do p = 1, n_mo
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmpE)
else
allocate(tmpO(n_grid), tmpJ(n_grid,3))
allocate(tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo))
allocate(tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo))
allocate(tmpE(n_mo,n_mo,n_mo,n_mo))
tmpO = 0.d0
tmpJ = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB)
!$OMP DO
do p = 1, n_mo
tmpA(:,:,p) = 0.d0
tmpB(:,:,p) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
!$OMP DO COLLAPSE(2)
do s = 1, n_mo
do p = 1, n_mo
do ipoint = 1, n_grid
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
enddo ! ipoint
tmpC(:,4,p,s) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmpO, tmpJ, tmpA, tmpB)
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
deallocate(tmpC, tmpD)
call sum_a_at(tmpE, n_mo*n_mo)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(n_mo, tmpE, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, n_mo
do s = 1, n_mo
do q = 1, n_mo
do p = 1, n_mo
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(tmpE)
endif
call wall_time(t1)
write(*,"(A,2X,F15.7)") ' wall time for noL_2e (sec) = ', (t1 - t0)
return
end
! ---
subroutine provide_no_2e_tmp(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
tmpO, tmpJ, tmpA, tmpB, tmpC, tmpD, tmpE, noL_2e)
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) :: tmpO(n_grid), tmpJ(n_grid,3)
double precision, intent(out) :: tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo)
double precision, intent(out) :: tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo)
double precision, intent(out) :: tmpE(n_mo,n_mo,n_mo,n_mo)
double precision, intent(out) :: noL_2e(n_mo,n_mo,n_mo,n_mo)
integer :: p, q, s, t, i, ipoint
double precision :: t0, t1
call wall_time(t0)
if(ne_a .eq. ne_b) then
tmpO = 0.d0
tmpJ = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(n_mo, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB)
!$OMP DO
do p = 1, n_mo
tmpA(:,:,p) = 0.d0
tmpB(:,:,p) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(n_mo, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
!$OMP DO COLLAPSE(2)
do s = 1, n_mo
do p = 1, n_mo
do ipoint = 1, n_grid
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
enddo ! ipoint
tmpC(:,4,p,s) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
call sum_a_at(tmpE, n_mo*n_mo)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(n_mo, tmpE, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, n_mo
do s = 1, n_mo
do q = 1, n_mo
do p = 1, n_mo
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
tmpO = 0.d0
tmpJ = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpO(ipoint) = tmpO(ipoint) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ(ipoint,1) = tmpJ(ipoint,1) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
tmpJ(ipoint,2) = tmpJ(ipoint,2) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
tmpJ(ipoint,3) = tmpJ(ipoint,3) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, i, ipoint) &
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB)
!$OMP DO
do p = 1, n_mo
tmpA(:,:,p) = 0.d0
tmpB(:,:,p) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(p, s, i, ipoint) &
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
!$OMP wr1, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, &
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
!$OMP DO COLLAPSE(2)
do s = 1, n_mo
do p = 1, n_mo
do ipoint = 1, n_grid
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
enddo ! ipoint
tmpC(:,4,p,s) = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpC(ipoint,4,p,s) += 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
enddo ! ipoint
enddo ! i
enddo ! p
enddo ! s
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
call sum_a_at(tmpE, n_mo*n_mo)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(t, s, q, p) &
!$OMP SHARED(n_mo, tmpE, noL_2e)
!$OMP DO COLLAPSE(3)
do t = 1, n_mo
do s = 1, n_mo
do q = 1, n_mo
do p = 1, n_mo
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
call wall_time(t1)
write(*,"(A,2X,F15.7)") ' wall time for noL_2e & tmp tensors (sec) = ', (t1 - t0)
return
end
! ---
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