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QuantumPackage/plugins/local/tc_int/no_0e.irp.f
AbdAmmar bf15b68b0b add normal-ordering with CuTC
2024-08-13 10:57:44 +02:00

408 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)
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 :: tmpL(:,:), tmpR(:,:)
double precision, allocatable :: tmpM(:,:), tmpS(:), tmpO(:), tmpJ(:,:)
double precision, allocatable :: tmpM_priv(:,:), tmpS_priv(:), tmpO_priv(:), tmpJ_priv(:,:)
call wall_time(t0)
if(ne_a .eq. ne_b) then
allocate(tmp(ne_b))
allocate(tmpL(n_grid,3), tmpR(n_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, wr1, &
!$OMP int2_grad1_u12, tmp)
!$OMP DO
do j = 1, ne_b
tmpL = 0.d0
tmpR = 0.d0
do i = 1, ne_b
do ipoint = 1, n_grid
tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,3) = tmpR(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_grid
tmp(j) = tmp(j) + wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmpL, tmpR)
! ---
allocate(tmpO(n_grid), tmpJ(n_grid,3))
tmpO = 0.d0
tmpJ = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmpO_priv, tmpJ_priv) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmpO, tmpJ)
allocate(tmpO_priv(n_grid), tmpJ_priv(n_grid,3))
tmpO_priv = 0.d0
tmpJ_priv = 0.d0
!$OMP DO
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO_priv(ipoint) = tmpO_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmpO = tmpO + tmpO_priv
tmpJ = tmpJ + tmpJ_priv
!$OMP END CRITICAL
deallocate(tmpO_priv, tmpJ_priv)
!$OMP END PARALLEL
allocate(tmpM(n_grid,3), tmpS(n_grid))
tmpM = 0.d0
tmpS = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmpM_priv, tmpS_priv) &
!$OMP SHARED(ne_b, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmpM, tmpS)
allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
tmpM_priv = 0.d0
tmpS_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, ne_b
do j = 1, ne_b
do ipoint = 1, n_grid
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmpM = tmpM + tmpM_priv
tmpS = tmpS + tmpS_priv
!$OMP END CRITICAL
deallocate(tmpM_priv, tmpS_priv)
!$OMP END PARALLEL
allocate(tmp(n_grid))
do ipoint = 1, n_grid
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1)*tmpJ(ipoint,1) + tmpJ(ipoint,2)*tmpJ(ipoint,2) + tmpJ(ipoint,3)*tmpJ(ipoint,3)) - tmpS(ipoint)
tmp(ipoint) = wr1(ipoint) * ( tmpO(ipoint) * tmpS(ipoint) - 2.d0 * ( tmpJ(ipoint,1) * tmpM(ipoint,1) &
+ tmpJ(ipoint,2) * tmpM(ipoint,2) &
+ tmpJ(ipoint,3) * tmpM(ipoint,3) ) )
enddo
noL_0e = noL_0e - 2.d0 * (sum(tmp))
deallocate(tmp)
else
allocate(tmp(ne_a))
allocate(tmpL(n_grid,3), tmpR(n_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp, wr1)
!$OMP DO
do j = 1, ne_b
tmpL = 0.d0
tmpR = 0.d0
do i = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpL(ipoint,1) = tmpL(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,2) = tmpL(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,3) = tmpL(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmpR(ipoint,1) = tmpR(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,2) = tmpR(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,3) = tmpR(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) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
enddo
do i = 1, ne_b
do ipoint = 1, n_grid
tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,3) = tmpR(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) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
! ---
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmp, wr1)
!$OMP DO
do j = ne_b+1, ne_a
tmpL = 0.d0
tmpR = 0.d0
do i = 1, ne_a
do ipoint = 1, n_grid
tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
tmpR(ipoint,3) = tmpR(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
enddo
enddo
tmp(j) = 0.d0
do ipoint = 1, n_grid
tmp(j) = tmp(j) + 0.5d0 * wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
enddo
enddo ! j
!$OMP END DO
!$OMP END PARALLEL
noL_0e = -2.d0 * sum(tmp)
deallocate(tmp)
deallocate(tmpL, tmpR)
! ---
allocate(tmpO(n_grid), tmpJ(n_grid,3))
tmpO = 0.d0
tmpJ = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, ipoint, tmpO_priv, tmpJ_priv) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmpO, tmpJ)
allocate(tmpO_priv(n_grid), tmpJ_priv(n_grid,3))
tmpO_priv = 0.d0
tmpJ_priv = 0.d0
!$OMP DO
do i = 1, ne_b
do ipoint = 1, n_grid
tmpO_priv(ipoint) = tmpO_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
tmpJ_priv(ipoint,3) = tmpJ_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
tmpO_priv(ipoint) = tmpO_priv(ipoint) + 0.5d0 * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,i)
tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,i)
tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmpO = tmpO + tmpO_priv
tmpJ = tmpJ + tmpJ_priv
!$OMP END CRITICAL
deallocate(tmpO_priv, tmpJ_priv)
!$OMP END PARALLEL
! ---
allocate(tmpM(n_grid,3), tmpS(n_grid))
tmpM = 0.d0
tmpS = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PRIVATE(i, j, ipoint, tmpM_priv, tmpS_priv) &
!$OMP SHARED(ne_b, ne_a, n_grid, &
!$OMP mos_l_in_r, mos_r_in_r, &
!$OMP int2_grad1_u12, tmpM, tmpS)
allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
tmpM_priv = 0.d0
tmpS_priv = 0.d0
!$OMP DO COLLAPSE(2)
do i = 1, ne_b
do j = 1, ne_b
do ipoint = 1, n_grid
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = ne_b+1, ne_a
do j = 1, ne_b
do ipoint = 1, n_grid
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO COLLAPSE(2)
do i = ne_b+1, ne_a
do j = ne_b+1, ne_a
do ipoint = 1, n_grid
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
tmpS_priv(ipoint) = tmpS_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
tmpM = tmpM + tmpM_priv
tmpS = tmpS + tmpS_priv
!$OMP END CRITICAL
deallocate(tmpM_priv, tmpS_priv)
!$OMP END PARALLEL
allocate(tmp(n_grid))
do ipoint = 1, n_grid
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1)*tmpJ(ipoint,1) + tmpJ(ipoint,2)*tmpJ(ipoint,2) + tmpJ(ipoint,3)*tmpJ(ipoint,3)) - tmpS(ipoint)
tmp(ipoint) = wr1(ipoint) * ( tmpO(ipoint) * tmpS(ipoint) - 2.d0 * ( tmpJ(ipoint,1) * tmpM(ipoint,1) &
+ tmpJ(ipoint,2) * tmpM(ipoint,2) &
+ tmpJ(ipoint,3) * tmpM(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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