mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
408 lines
15 KiB
Fortran
408 lines
15 KiB
Fortran
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! ---
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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)
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implicit none
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integer, intent(in) :: n_grid, n_mo
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integer, intent(in) :: ne_a, ne_b
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double precision, intent(in) :: wr1(n_grid)
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double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
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double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
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double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
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double precision, intent(out) :: noL_0e
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integer :: i, j, k, ipoint
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double precision :: t0, t1
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double precision, allocatable :: tmp(:)
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double precision, allocatable :: tmpL(:,:), tmpR(:,:)
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double precision, allocatable :: tmpM(:,:), tmpS(:), tmpO(:), tmpJ(:,:)
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double precision, allocatable :: tmpM_priv(:,:), tmpS_priv(:), tmpO_priv(:), tmpJ_priv(:,:)
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call wall_time(t0)
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if(ne_a .eq. ne_b) then
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allocate(tmp(ne_b))
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allocate(tmpL(n_grid,3), tmpR(n_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
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!$OMP SHARED(ne_b, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, wr1, &
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!$OMP int2_grad1_u12, tmp)
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!$OMP DO
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do j = 1, ne_b
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tmpL = 0.d0
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tmpR = 0.d0
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do i = 1, ne_b
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do ipoint = 1, n_grid
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tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
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tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,3) = tmpR(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_grid
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tmp(j) = tmp(j) + wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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noL_0e = -2.d0 * sum(tmp)
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deallocate(tmp)
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deallocate(tmpL, tmpR)
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! ---
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allocate(tmpO(n_grid), tmpJ(n_grid,3))
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tmpO = 0.d0
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tmpJ = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmpO_priv, tmpJ_priv) &
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!$OMP SHARED(ne_b, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmpO, tmpJ)
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allocate(tmpO_priv(n_grid), tmpJ_priv(n_grid,3))
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tmpO_priv = 0.d0
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tmpJ_priv = 0.d0
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!$OMP DO
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do i = 1, ne_b
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do ipoint = 1, n_grid
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tmpO_priv(ipoint) = tmpO_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
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tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
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tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
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tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmpO = tmpO + tmpO_priv
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tmpJ = tmpJ + tmpJ_priv
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!$OMP END CRITICAL
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deallocate(tmpO_priv, tmpJ_priv)
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!$OMP END PARALLEL
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allocate(tmpM(n_grid,3), tmpS(n_grid))
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tmpM = 0.d0
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tmpS = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, ipoint, tmpM_priv, tmpS_priv) &
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!$OMP SHARED(ne_b, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmpM, tmpS)
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allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
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tmpM_priv = 0.d0
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tmpS_priv = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = 1, ne_b
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do j = 1, ne_b
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do ipoint = 1, n_grid
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tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
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+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
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+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmpM = tmpM + tmpM_priv
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tmpS = tmpS + tmpS_priv
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!$OMP END CRITICAL
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deallocate(tmpM_priv, tmpS_priv)
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!$OMP END PARALLEL
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allocate(tmp(n_grid))
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do ipoint = 1, n_grid
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tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1)*tmpJ(ipoint,1) + tmpJ(ipoint,2)*tmpJ(ipoint,2) + tmpJ(ipoint,3)*tmpJ(ipoint,3)) - tmpS(ipoint)
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tmp(ipoint) = wr1(ipoint) * ( tmpO(ipoint) * tmpS(ipoint) - 2.d0 * ( tmpJ(ipoint,1) * tmpM(ipoint,1) &
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+ tmpJ(ipoint,2) * tmpM(ipoint,2) &
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+ tmpJ(ipoint,3) * tmpM(ipoint,3) ) )
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enddo
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noL_0e = noL_0e - 2.d0 * (sum(tmp))
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deallocate(tmp)
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else
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allocate(tmp(ne_a))
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allocate(tmpL(n_grid,3), tmpR(n_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
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!$OMP SHARED(ne_b, ne_a, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmp, wr1)
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!$OMP DO
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do j = 1, ne_b
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tmpL = 0.d0
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tmpR = 0.d0
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do i = ne_b+1, ne_a
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do ipoint = 1, n_grid
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tmpL(ipoint,1) = tmpL(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,2) = tmpL(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,3) = tmpL(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
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tmpR(ipoint,1) = tmpR(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,2) = tmpR(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,3) = tmpR(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_grid
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tmp(j) = tmp(j) + wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
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enddo
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do i = 1, ne_b
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do ipoint = 1, n_grid
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tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
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tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,3) = tmpR(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
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enddo
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enddo
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do ipoint = 1, n_grid
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tmp(j) = tmp(j) + wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmpL, tmpR) &
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!$OMP SHARED(ne_b, ne_a, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmp, wr1)
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!$OMP DO
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do j = ne_b+1, ne_a
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tmpL = 0.d0
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tmpR = 0.d0
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do i = 1, ne_a
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do ipoint = 1, n_grid
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tmpL(ipoint,1) = tmpL(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,2) = tmpL(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,3) = tmpL(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
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tmpR(ipoint,1) = tmpR(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,2) = tmpR(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,3) = tmpR(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_grid
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tmp(j) = tmp(j) + 0.5d0 * wr1(ipoint) * (tmpL(ipoint,1)*tmpR(ipoint,1) + tmpL(ipoint,2)*tmpR(ipoint,2) + tmpL(ipoint,3)*tmpR(ipoint,3))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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noL_0e = -2.d0 * sum(tmp)
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deallocate(tmp)
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deallocate(tmpL, tmpR)
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! ---
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allocate(tmpO(n_grid), tmpJ(n_grid,3))
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tmpO = 0.d0
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tmpJ = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmpO_priv, tmpJ_priv) &
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!$OMP SHARED(ne_b, ne_a, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmpO, tmpJ)
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allocate(tmpO_priv(n_grid), tmpJ_priv(n_grid,3))
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tmpO_priv = 0.d0
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tmpJ_priv = 0.d0
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!$OMP DO
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do i = 1, ne_b
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do ipoint = 1, n_grid
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tmpO_priv(ipoint) = tmpO_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
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tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
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tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
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tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO
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do i = ne_b+1, ne_a
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do ipoint = 1, n_grid
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tmpO_priv(ipoint) = tmpO_priv(ipoint) + 0.5d0 * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
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tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,i)
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tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,i)
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tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmpO = tmpO + tmpO_priv
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tmpJ = tmpJ + tmpJ_priv
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!$OMP END CRITICAL
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deallocate(tmpO_priv, tmpJ_priv)
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!$OMP END PARALLEL
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! ---
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allocate(tmpM(n_grid,3), tmpS(n_grid))
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tmpM = 0.d0
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tmpS = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, ipoint, tmpM_priv, tmpS_priv) &
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!$OMP SHARED(ne_b, ne_a, n_grid, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmpM, tmpS)
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allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
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tmpM_priv = 0.d0
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tmpS_priv = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = 1, ne_b
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do j = 1, ne_b
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do ipoint = 1, n_grid
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tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
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+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
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+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO COLLAPSE(2)
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do i = ne_b+1, ne_a
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do j = 1, ne_b
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do ipoint = 1, n_grid
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tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
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tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
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tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
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tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
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+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
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+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO COLLAPSE(2)
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do i = ne_b+1, ne_a
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do j = ne_b+1, ne_a
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do ipoint = 1, n_grid
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tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
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tmpS_priv(ipoint) = tmpS_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
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+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
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+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
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enddo
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|
enddo
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enddo
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|
!$OMP END DO NOWAIT
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|
|
|
!$OMP CRITICAL
|
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tmpM = tmpM + tmpM_priv
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tmpS = tmpS + tmpS_priv
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!$OMP END CRITICAL
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|
|
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deallocate(tmpM_priv, tmpS_priv)
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!$OMP END PARALLEL
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|
|
|
allocate(tmp(n_grid))
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|
|
do ipoint = 1, n_grid
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|
|
|
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1)*tmpJ(ipoint,1) + tmpJ(ipoint,2)*tmpJ(ipoint,2) + tmpJ(ipoint,3)*tmpJ(ipoint,3)) - tmpS(ipoint)
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|
|
tmp(ipoint) = wr1(ipoint) * ( tmpO(ipoint) * tmpS(ipoint) - 2.d0 * ( tmpJ(ipoint,1) * tmpM(ipoint,1) &
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+ tmpJ(ipoint,2) * tmpM(ipoint,2) &
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+ tmpJ(ipoint,3) * tmpM(ipoint,3) ) )
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|
enddo
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|
|
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noL_0e = noL_0e - 2.d0 * (sum(tmp))
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|
|
|
deallocate(tmp)
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|
|
|
endif
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|
|
call wall_time(t1)
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write(*,"(A,2X,F15.7)") ' wall time for noL_0e (sec) = ', (t1 - t0)
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|
return
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end
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! ---
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