2024-08-08 23:41:03 +02:00
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! ---
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subroutine provide_no_1e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_1e)
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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_1e(n_mo,n_mo)
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integer :: p, s, i, j, ipoint
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double precision :: t0, t1
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2024-08-10 18:13:23 +02:00
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double precision, allocatable :: tmpC(:,:,:,:), tmpD(:,:), tmpE(:,:,:), tmpF(:,:,:)
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double precision, allocatable :: tmpL(:,:,:), tmpR(:,:,:), tmpM(:,:), tmpS(:), tmpO(:), tmpJ(:,:)
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double precision, allocatable :: tmpL0(:,:,:), tmpR0(:,:,:)
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double precision, allocatable :: tmpM_priv(:,:), tmpS_priv(:), tmpO_priv(:), tmpJ_priv(:,:)
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2024-08-08 23:41:03 +02:00
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call wall_time(t0)
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if(ne_a .eq. ne_b) then
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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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!$OMP DO
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do i = 1, ne_b
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpO_priv(ipoint) = tmpO_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
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tmpJ_priv(ipoint,1) = tmpJ_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
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tmpJ_priv(ipoint,2) = tmpJ_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
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tmpJ_priv(ipoint,3) = tmpJ_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
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2024-08-08 23:41:03 +02:00
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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2024-08-10 18:13:23 +02:00
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tmpO = tmpO + tmpO_priv
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tmpJ = tmpJ + tmpJ_priv
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2024-08-08 23:41:03 +02:00
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!$OMP END CRITICAL
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2024-08-10 18:13:23 +02:00
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deallocate(tmpO_priv, tmpJ_priv)
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2024-08-08 23:41:03 +02:00
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!$OMP END PARALLEL
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! ---
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2024-08-10 18:13:23 +02:00
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allocate(tmpM(n_grid,3), tmpS(n_grid))
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tmpM = 0.d0
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tmpS = 0.d0
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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!$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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!$OMP int2_grad1_u12, tmpM, tmpS)
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
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tmpM_priv = 0.d0
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tmpS_priv = 0.d0
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2024-08-08 23:41:03 +02:00
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!$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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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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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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2024-08-10 18:13:23 +02:00
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tmpM = tmpM + tmpM_priv
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tmpS = tmpS + tmpS_priv
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2024-08-08 23:41:03 +02:00
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!$OMP END CRITICAL
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2024-08-10 18:13:23 +02:00
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deallocate(tmpM_priv, tmpS_priv)
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2024-08-08 23:41:03 +02:00
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!$OMP END PARALLEL
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! ---
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2024-08-10 18:13:23 +02:00
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allocate(tmpC(n_grid,4,n_mo,n_mo))
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allocate(tmpD(n_grid,4))
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2024-08-08 23:41:03 +02:00
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpD(ipoint,1) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,1) - tmpM(ipoint,1))
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tmpD(ipoint,2) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,2) - tmpM(ipoint,2))
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tmpD(ipoint,3) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,3) - tmpM(ipoint,3))
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tmpD(ipoint,4) = -wr1(ipoint) * tmpO(ipoint)
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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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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2024-08-08 23:41:03 +02:00
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enddo
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2024-08-10 18:13:23 +02:00
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deallocate(tmpO, tmpM)
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(p, s, i, ipoint) &
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!$OMP SHARED(n_mo, ne_b, n_grid, &
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!$OMP int2_grad1_u12, tmpC)
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2024-08-08 23:41:03 +02:00
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!$OMP DO COLLAPSE(2)
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2024-08-10 18:13:23 +02:00
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do s = 1, n_mo
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do p = 1, n_mo
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2024-08-08 23:41:03 +02:00
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpC(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
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tmpC(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
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tmpC(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
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2024-08-08 23:41:03 +02:00
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enddo
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2024-08-10 18:13:23 +02:00
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tmpC(:,4,p,s) = 0.d0
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2024-08-08 23:41:03 +02:00
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do i = 1, ne_b
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpC(ipoint,4,p,s) = tmpC(ipoint,4,p,s) + int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
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2024-08-08 23:41:03 +02:00
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+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
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+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
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enddo
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enddo
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enddo ! p
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enddo ! s
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!$OMP END DO
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!$OMP END PARALLEL
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2024-08-10 18:13:23 +02:00
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call dgemv( 'T', 4*n_grid, n_mo*n_mo, 2.d0 &
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, tmpC(1,1,1,1), size(tmpC, 1) * size(tmpC, 2) &
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, tmpD(1,1), 1 &
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2024-08-08 23:41:03 +02:00
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, 0.d0, noL_1e(1,1), 1)
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2024-08-10 18:13:23 +02:00
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deallocate(tmpC, tmpD)
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2024-08-08 23:41:03 +02:00
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! ---
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2024-08-10 18:13:23 +02:00
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allocate(tmpL(n_grid,3,n_mo))
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allocate(tmpR(n_grid,3,n_mo))
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(p, i, ipoint) &
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!$OMP SHARED(ne_b, n_grid, n_mo, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, tmpL, tmpR)
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2024-08-08 23:41:03 +02:00
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!$OMP DO
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2024-08-10 18:13:23 +02:00
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do p = 1, n_mo
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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tmpL(:,1:3,p) = 0.d0
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tmpR(:,1:3,p) = 0.d0
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2024-08-08 23:41:03 +02:00
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do i = 1, ne_b
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpL(ipoint,1,p) = tmpL(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,2,p) = tmpL(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
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tmpL(ipoint,3,p) = tmpL(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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tmpR(ipoint,1,p) = tmpR(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,2,p) = tmpR(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
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tmpR(ipoint,3,p) = tmpR(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
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2024-08-08 23:41:03 +02:00
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enddo
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enddo
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enddo ! p
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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2024-08-10 18:13:23 +02:00
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allocate(tmpE(n_grid,5,n_mo))
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allocate(tmpF(n_grid,5,n_mo))
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2024-08-08 23:41:03 +02:00
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2024-08-10 18:13:23 +02:00
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(p, i, j, ipoint) &
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!$OMP SHARED(ne_b, n_grid, n_mo, &
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!$OMP mos_l_in_r, mos_r_in_r, &
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!$OMP int2_grad1_u12, wr1, &
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!$OMP tmpL, tmpR, tmpJ, tmpS, tmpE, tmpF)
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2024-08-08 23:41:03 +02:00
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!$OMP DO
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2024-08-10 18:13:23 +02:00
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do p = 1, n_mo
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2024-08-08 23:41:03 +02:00
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do ipoint = 1, n_grid
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2024-08-10 18:13:23 +02:00
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tmpE(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
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tmpE(ipoint,2,p) = -2.d0 * (tmpL(ipoint,1,p) * tmpJ(ipoint,1) + tmpL(ipoint,2,p) * tmpJ(ipoint,2) + tmpL(ipoint,3,p) * tmpJ(ipoint,3))
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tmpE(ipoint,3,p) = wr1(ipoint) * tmpL(ipoint,1,p)
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tmpE(ipoint,4,p) = wr1(ipoint) * tmpL(ipoint,2,p)
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tmpE(ipoint,5,p) = wr1(ipoint) * tmpL(ipoint,3,p)
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tmpF(ipoint,1,p) = -2.d0 * (tmpR(ipoint,1,p) * tmpJ(ipoint,1) + tmpR(ipoint,2,p) * tmpJ(ipoint,2) + tmpR(ipoint,3,p) * tmpJ(ipoint,3)) &
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+ mos_r_in_r(ipoint,p) * tmpS(ipoint)
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tmpF(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
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tmpF(ipoint,3,p) = tmpR(ipoint,1,p)
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tmpF(ipoint,4,p) = tmpR(ipoint,2,p)
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tmpF(ipoint,5,p) = tmpR(ipoint,3,p)
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2024-08-08 23:41:03 +02:00
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enddo
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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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2024-08-10 18:13:23 +02:00
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tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpL, tmpR, tmpJ, tmpS)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
call dgemm( 'T', 'N', n_mo, n_mo, 5*n_grid, 1.d0 &
|
|
|
|
|
, tmpE(1,1,1), 5*n_grid, tmpF(1,1,1), 5*n_grid &
|
|
|
|
|
, 1.d0, noL_1e(1,1), n_mo)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpE, tmpF)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpO(n_grid), tmpJ(n_grid,3))
|
|
|
|
|
tmpO = 0.d0
|
|
|
|
|
tmpJ = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
!$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, &
|
|
|
|
|
!$OMP int2_grad1_u12, tmpO, tmpJ)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpO_priv(n_grid), tmpJ_priv(n_grid,3))
|
|
|
|
|
tmpO_priv = 0.d0
|
|
|
|
|
tmpJ_priv = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
2024-08-10 18:13:23 +02:00
|
|
|
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)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
2024-08-10 18:13:23 +02:00
|
|
|
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)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP CRITICAL
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpO = tmpO + tmpO_priv
|
|
|
|
|
tmpJ = tmpJ + tmpJ_priv
|
2024-08-08 23:41:03 +02:00
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpO_priv, tmpJ_priv)
|
2024-08-08 23:41:03 +02:00
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpM(n_grid,3), tmpS(n_grid))
|
|
|
|
|
tmpM = 0.d0
|
|
|
|
|
tmpS = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$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)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpM_priv(n_grid,3), tmpS_priv(n_grid))
|
|
|
|
|
tmpM_priv = 0.d0
|
|
|
|
|
tmpS_priv = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpS_priv(ipoint) = tmpS_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do j = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpM_priv(ipoint,1) = tmpM_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,2) = tmpM_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
|
|
|
|
tmpM_priv(ipoint,3) = tmpM_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpS_priv(ipoint) = tmpS_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
|
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
|
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP CRITICAL
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpM = tmpM + tmpM_priv
|
|
|
|
|
tmpS = tmpS + tmpS_priv
|
2024-08-08 23:41:03 +02:00
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpM_priv, tmpS_priv)
|
2024-08-08 23:41:03 +02:00
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpC(n_grid,4,n_mo,n_mo))
|
|
|
|
|
allocate(tmpD(n_grid,4))
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpD(ipoint,1) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,1) - tmpM(ipoint,1))
|
|
|
|
|
tmpD(ipoint,2) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,2) - tmpM(ipoint,2))
|
|
|
|
|
tmpD(ipoint,3) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,3) - tmpM(ipoint,3))
|
|
|
|
|
tmpD(ipoint,4) = -wr1(ipoint) * tmpO(ipoint)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1) * tmpJ(ipoint,1) + tmpJ(ipoint,2) * tmpJ(ipoint,2) + tmpJ(ipoint,3) * tmpJ(ipoint,3)) - tmpS(ipoint)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpO, tmpM)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
|
|
|
|
!$OMP ne_a, int2_grad1_u12, tmpC)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
2024-08-10 18:13:23 +02:00
|
|
|
do s = 1, n_mo
|
|
|
|
|
do p = 1, n_mo
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpC(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
|
|
|
|
tmpC(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
|
|
|
|
tmpC(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpC(:,4,p,s) = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpC(ipoint,4,p,s) = tmpC(ipoint,4,p,s) + int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpC(ipoint,4,p,s) = tmpC(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
|
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
enddo ! s
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
call dgemv( 'T', 4*n_grid, n_mo*n_mo, 2.d0 &
|
|
|
|
|
, tmpC(1,1,1,1), size(tmpC, 1) * size(tmpC, 2) &
|
|
|
|
|
, tmpD(1,1), 1 &
|
2024-08-08 23:41:03 +02:00
|
|
|
, 0.d0, noL_1e(1,1), 1)
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpC, tmpD)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpL(n_grid,3,n_mo), tmpL0(n_grid,3,n_mo))
|
|
|
|
|
allocate(tmpR(n_grid,3,n_mo), tmpR0(n_grid,3,n_mo))
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, ne_a, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, tmpL0, tmpR0, tmpL, tmpR)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
!$OMP DO
|
2024-08-10 18:13:23 +02:00
|
|
|
do p = 1, n_mo
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpL0(:,1:3,p) = 0.d0
|
|
|
|
|
tmpR0(:,1:3,p) = 0.d0
|
2024-08-08 23:41:03 +02:00
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpL0(ipoint,1,p) = tmpL0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL0(ipoint,2,p) = tmpL0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL0(ipoint,3,p) = tmpL0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpR0(ipoint,1,p) = tmpR0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR0(ipoint,2,p) = tmpR0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR0(ipoint,3,p) = tmpR0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpL(:,1:3,p) = tmpL0(:,1:3,p)
|
|
|
|
|
tmpR(:,1:3,p) = tmpR0(:,1:3,p)
|
2024-08-08 23:41:03 +02:00
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpL(ipoint,1,p) = tmpL(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,2,p) = tmpL(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,3,p) = tmpL(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpR(ipoint,1,p) = tmpR(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,2,p) = tmpR(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,3,p) = tmpR(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
allocate(tmpE(n_grid,8,n_mo))
|
|
|
|
|
allocate(tmpF(n_grid,8,n_mo))
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, ne_a, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, wr1, &
|
|
|
|
|
!$OMP tmpL, tmpL0, tmpR, tmpR0, tmpJ, tmpS, tmpE, tmpF)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
!$OMP DO
|
2024-08-10 18:13:23 +02:00
|
|
|
do p = 1, n_mo
|
2024-08-08 23:41:03 +02:00
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpE(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
|
|
|
|
|
tmpE(ipoint,2,p) = -2.d0 * (tmpL(ipoint,1,p) * tmpJ(ipoint,1) + tmpL(ipoint,2,p) * tmpJ(ipoint,2) + tmpL(ipoint,3,p) * tmpJ(ipoint,3))
|
|
|
|
|
tmpE(ipoint,3,p) = wr1(ipoint) * tmpL(ipoint,1,p)
|
|
|
|
|
tmpE(ipoint,4,p) = wr1(ipoint) * tmpL(ipoint,2,p)
|
|
|
|
|
tmpE(ipoint,5,p) = wr1(ipoint) * tmpL(ipoint,3,p)
|
|
|
|
|
tmpE(ipoint,6,p) = wr1(ipoint) * tmpL0(ipoint,1,p)
|
|
|
|
|
tmpE(ipoint,7,p) = wr1(ipoint) * tmpL0(ipoint,2,p)
|
|
|
|
|
tmpE(ipoint,8,p) = wr1(ipoint) * tmpL0(ipoint,3,p)
|
|
|
|
|
|
|
|
|
|
tmpF(ipoint,1,p) = -2.d0 * (tmpR(ipoint,1,p) * tmpJ(ipoint,1) + tmpR(ipoint,2,p) * tmpJ(ipoint,2) + tmpR(ipoint,3,p) * tmpJ(ipoint,3)) &
|
|
|
|
|
+ mos_r_in_r(ipoint,p) * tmpS(ipoint)
|
|
|
|
|
tmpF(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
|
|
|
|
|
tmpF(ipoint,3,p) = tmpR(ipoint,1,p)
|
|
|
|
|
tmpF(ipoint,4,p) = tmpR(ipoint,2,p)
|
|
|
|
|
tmpF(ipoint,5,p) = tmpR(ipoint,3,p)
|
|
|
|
|
tmpF(ipoint,6,p) = tmpR0(ipoint,1,p)
|
|
|
|
|
tmpF(ipoint,7,p) = tmpR0(ipoint,2,p)
|
|
|
|
|
tmpF(ipoint,8,p) = tmpR0(ipoint,3,p)
|
2024-08-08 23:41:03 +02:00
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,p,j) * int2_grad1_u12(ipoint,1,j,i) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,j) * int2_grad1_u12(ipoint,2,j,i) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,j) * int2_grad1_u12(ipoint,3,j,i) )
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,j,i) * int2_grad1_u12(ipoint,1,i,p) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,j,i) * int2_grad1_u12(ipoint,2,i,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,j,i) * int2_grad1_u12(ipoint,3,i,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do j = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
2024-08-08 23:41:03 +02:00
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpL0, tmpL, tmpR0, tmpR, tmpJ, tmpS)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
call dgemm( 'T', 'N', n_mo, n_mo, 8*n_grid, 1.d0 &
|
|
|
|
|
, tmpE(1,1,1), 8*n_grid, tmpF(1,1,1), 8*n_grid &
|
|
|
|
|
, 1.d0, noL_1e(1,1), n_mo)
|
2024-08-08 23:41:03 +02:00
|
|
|
|
2024-08-10 18:13:23 +02:00
|
|
|
deallocate(tmpE, tmpF)
|
|
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
call wall_time(t1)
|
|
|
|
|
write(*,"(A,2X,F15.7)") ' wall time for noL_1e (sec) = ', (t1 - t0)
|
|
|
|
|
|
|
|
|
|
return
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
subroutine provide_no_1e_tmp(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
|
|
|
|
|
tmpO, tmpJ, tmpM, tmpS, tmpC, tmpD, tmpL, tmpR, tmpE, tmpF, noL_1e)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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) :: tmpM(n_grid,3), tmpS(n_grid)
|
|
|
|
|
double precision, intent(out) :: tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4)
|
|
|
|
|
double precision, intent(out) :: tmpL(n_grid,3,n_mo), tmpR(n_grid,3,n_mo)
|
|
|
|
|
double precision, intent(out) :: tmpE(n_grid,5,n_mo), tmpF(n_grid,5,n_mo)
|
|
|
|
|
double precision, intent(out) :: noL_1e(n_mo,n_mo)
|
|
|
|
|
|
|
|
|
|
integer :: p, s, i, j, ipoint
|
|
|
|
|
double precision :: t0, t1
|
|
|
|
|
double precision, allocatable :: tmpM_priv(:,:), tmpS_priv(:), tmpO_priv(:), tmpJ_priv(:,:)
|
|
|
|
|
double precision, allocatable :: tmpL0(:,:,:), tmpR0(:,:,:)
|
|
|
|
|
double precision, allocatable :: tmpE_os(:,:,:), tmpF_os(:,:,:)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
call wall_time(t0)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
if(ne_a .eq. ne_b) then
|
|
|
|
|
|
|
|
|
|
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)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
tmpM = 0.d0
|
|
|
|
|
tmpS = 0.d0
|
|
|
|
|
|
|
|
|
|
!$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
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpD(ipoint,1) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,1) - tmpM(ipoint,1))
|
|
|
|
|
tmpD(ipoint,2) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,2) - tmpM(ipoint,2))
|
|
|
|
|
tmpD(ipoint,3) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,3) - tmpM(ipoint,3))
|
|
|
|
|
tmpD(ipoint,4) = -wr1(ipoint) * tmpO(ipoint)
|
|
|
|
|
|
|
|
|
|
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1) * tmpJ(ipoint,1) + tmpJ(ipoint,2) * tmpJ(ipoint,2) + tmpJ(ipoint,3) * tmpJ(ipoint,3)) - tmpS(ipoint)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
|
|
|
|
!$OMP int2_grad1_u12, tmpC)
|
|
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
|
|
|
do s = 1, n_mo
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
tmpC(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
|
|
|
|
tmpC(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
|
|
|
|
tmpC(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
tmpC(:,4,p,s) = 0.d0
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
tmpC(ipoint,4,p,s) = 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
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
enddo ! s
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
call dgemv( 'T', 4*n_grid, n_mo*n_mo, 2.d0 &
|
|
|
|
|
, tmpC(1,1,1,1), size(tmpC, 1) * size(tmpC, 2) &
|
|
|
|
|
, tmpD(1,1), 1 &
|
|
|
|
|
, 0.d0, noL_1e(1,1), 1)
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, tmpL, tmpR)
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
tmpL(:,1:3,p) = 0.d0
|
|
|
|
|
tmpR(:,1:3,p) = 0.d0
|
|
|
|
|
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpL(ipoint,1,p) = tmpL(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,2,p) = tmpL(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,3,p) = tmpL(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
|
|
|
|
|
tmpR(ipoint,1,p) = tmpR(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,2,p) = tmpR(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,3,p) = tmpR(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, wr1, &
|
|
|
|
|
!$OMP tmpL, tmpR, tmpJ, tmpS, tmpE, tmpF)
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpE(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
|
|
|
|
|
tmpE(ipoint,2,p) = -2.d0 * (tmpL(ipoint,1,p) * tmpJ(ipoint,1) + tmpL(ipoint,2,p) * tmpJ(ipoint,2) + tmpL(ipoint,3,p) * tmpJ(ipoint,3))
|
|
|
|
|
tmpE(ipoint,3,p) = wr1(ipoint) * tmpL(ipoint,1,p)
|
|
|
|
|
tmpE(ipoint,4,p) = wr1(ipoint) * tmpL(ipoint,2,p)
|
|
|
|
|
tmpE(ipoint,5,p) = wr1(ipoint) * tmpL(ipoint,3,p)
|
|
|
|
|
|
|
|
|
|
tmpF(ipoint,1,p) = -2.d0 * (tmpR(ipoint,1,p) * tmpJ(ipoint,1) + tmpR(ipoint,2,p) * tmpJ(ipoint,2) + tmpR(ipoint,3,p) * tmpJ(ipoint,3)) &
|
|
|
|
|
+ mos_r_in_r(ipoint,p) * tmpS(ipoint)
|
|
|
|
|
tmpF(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
|
|
|
|
|
tmpF(ipoint,3,p) = tmpR(ipoint,1,p)
|
|
|
|
|
tmpF(ipoint,4,p) = tmpR(ipoint,2,p)
|
|
|
|
|
tmpF(ipoint,5,p) = tmpR(ipoint,3,p)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpE(ipoint,2,p) = tmpE(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
|
|
|
|
|
|
|
|
|
tmpF(ipoint,1,p) = tmpF(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', n_mo, n_mo, 5*n_grid, 1.d0 &
|
|
|
|
|
, tmpE(1,1,1), 5*n_grid, tmpF(1,1,1), 5*n_grid &
|
|
|
|
|
, 1.d0, noL_1e(1,1), n_mo)
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
else
|
|
|
|
|
|
|
|
|
|
tmpO = 0.d0
|
|
|
|
|
tmpJ = 0.d0
|
|
|
|
|
|
|
|
|
|
!$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
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
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)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpD(ipoint,1) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,1) - tmpM(ipoint,1))
|
|
|
|
|
tmpD(ipoint,2) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,2) - tmpM(ipoint,2))
|
|
|
|
|
tmpD(ipoint,3) = wr1(ipoint) * (2.d0 * tmpO(ipoint) * tmpJ(ipoint,3) - tmpM(ipoint,3))
|
|
|
|
|
tmpD(ipoint,4) = -wr1(ipoint) * tmpO(ipoint)
|
|
|
|
|
|
|
|
|
|
tmpS(ipoint) = 2.d0 * (tmpJ(ipoint,1) * tmpJ(ipoint,1) + tmpJ(ipoint,2) * tmpJ(ipoint,2) + tmpJ(ipoint,3) * tmpJ(ipoint,3)) - tmpS(ipoint)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
|
|
|
|
!$OMP ne_a, int2_grad1_u12, tmpC)
|
|
|
|
|
|
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
|
|
|
do s = 1, n_mo
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
tmpC(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
|
|
|
|
tmpC(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
|
|
|
|
tmpC(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
tmpC(:,4,p,s) = 0.d0
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
tmpC(ipoint,4,p,s) = tmpC(ipoint,4,p,s) + int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
tmpC(ipoint,4,p,s) = tmpC(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
|
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
|
|
|
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
enddo ! s
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
call dgemv( 'T', 4*n_grid, n_mo*n_mo, 2.d0 &
|
|
|
|
|
, tmpC(1,1,1,1), size(tmpC, 1) * size(tmpC, 2) &
|
|
|
|
|
, tmpD(1,1), 1 &
|
|
|
|
|
, 0.d0, noL_1e(1,1), 1)
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
allocate(tmpL0(n_grid,3,n_mo))
|
|
|
|
|
allocate(tmpR0(n_grid,3,n_mo))
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, ne_a, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, tmpL0, tmpR0, tmpL, tmpR)
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
tmpL0(:,1:3,p) = 0.d0
|
|
|
|
|
tmpR0(:,1:3,p) = 0.d0
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpL0(ipoint,1,p) = tmpL0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL0(ipoint,2,p) = tmpL0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL0(ipoint,3,p) = tmpL0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
|
|
|
|
|
tmpR0(ipoint,1,p) = tmpR0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR0(ipoint,2,p) = tmpR0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR0(ipoint,3,p) = tmpR0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
tmpL(:,1:3,p) = tmpL0(:,1:3,p)
|
|
|
|
|
tmpR(:,1:3,p) = tmpR0(:,1:3,p)
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpL(ipoint,1,p) = tmpL(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,2,p) = tmpL(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
tmpL(ipoint,3,p) = tmpL(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
|
|
|
|
|
|
|
|
|
tmpR(ipoint,1,p) = tmpR(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,2,p) = tmpR(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
tmpR(ipoint,3,p) = tmpR(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
enddo ! p
|
|
|
|
|
!$OMP END DO
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
allocate(tmpE_os(n_grid,8,n_mo))
|
|
|
|
|
allocate(tmpF_os(n_grid,8,n_mo))
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT(NONE) &
|
|
|
|
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
|
|
|
|
!$OMP SHARED(ne_b, ne_a, n_grid, n_mo, &
|
|
|
|
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
|
|
|
|
!$OMP int2_grad1_u12, wr1, &
|
|
|
|
|
!$OMP tmpL, tmpL0, tmpR, tmpR0, tmpJ, tmpS, tmpE_os, tmpF_os)
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do p = 1, n_mo
|
|
|
|
|
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpE_os(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
|
|
|
|
|
tmpE_os(ipoint,2,p) = -2.d0 * (tmpL(ipoint,1,p) * tmpJ(ipoint,1) + tmpL(ipoint,2,p) * tmpJ(ipoint,2) + tmpL(ipoint,3,p) * tmpJ(ipoint,3))
|
|
|
|
|
tmpE_os(ipoint,3,p) = wr1(ipoint) * tmpL(ipoint,1,p)
|
|
|
|
|
tmpE_os(ipoint,4,p) = wr1(ipoint) * tmpL(ipoint,2,p)
|
|
|
|
|
tmpE_os(ipoint,5,p) = wr1(ipoint) * tmpL(ipoint,3,p)
|
|
|
|
|
tmpE_os(ipoint,6,p) = wr1(ipoint) * tmpL0(ipoint,1,p)
|
|
|
|
|
tmpE_os(ipoint,7,p) = wr1(ipoint) * tmpL0(ipoint,2,p)
|
|
|
|
|
tmpE_os(ipoint,8,p) = wr1(ipoint) * tmpL0(ipoint,3,p)
|
|
|
|
|
|
|
|
|
|
tmpF_os(ipoint,1,p) = -2.d0 * (tmpR(ipoint,1,p) * tmpJ(ipoint,1) + tmpR(ipoint,2,p) * tmpJ(ipoint,2) + tmpR(ipoint,3,p) * tmpJ(ipoint,3)) &
|
|
|
|
|
+ mos_r_in_r(ipoint,p) * tmpS(ipoint)
|
|
|
|
|
tmpF_os(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
|
|
|
|
|
tmpF_os(ipoint,3,p) = tmpR(ipoint,1,p)
|
|
|
|
|
tmpF_os(ipoint,4,p) = tmpR(ipoint,2,p)
|
|
|
|
|
tmpF_os(ipoint,5,p) = tmpR(ipoint,3,p)
|
|
|
|
|
tmpF_os(ipoint,6,p) = tmpR0(ipoint,1,p)
|
|
|
|
|
tmpF_os(ipoint,7,p) = tmpR0(ipoint,2,p)
|
|
|
|
|
tmpF_os(ipoint,8,p) = tmpR0(ipoint,3,p)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
do i = 1, ne_b
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpE_os(ipoint,2,p) = tmpE_os(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
|
|
|
|
|
|
|
|
|
tmpF_os(ipoint,1,p) = tmpF_os(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
|
|
|
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
|
|
|
|
enddo ! ipoint
|
|
|
|
|
enddo ! j
|
|
|
|
|
enddo ! i
|
|
|
|
|
|
|
|
|
|
do i = ne_b+1, ne_a
|
|
|
|
|
do j = 1, ne_b
|
|
|
|
|
do ipoint = 1, n_grid
|
|
|
|
|
|
|
|
|
|
tmpE_os(ipoint,2,p) = tmpE_os(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
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+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
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+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
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tmpE_os(ipoint,2,p) = tmpE_os(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,p,j) * int2_grad1_u12(ipoint,1,j,i) &
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+ int2_grad1_u12(ipoint,2,p,j) * int2_grad1_u12(ipoint,2,j,i) &
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+ int2_grad1_u12(ipoint,3,p,j) * int2_grad1_u12(ipoint,3,j,i) )
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tmpF_os(ipoint,1,p) = tmpF_os(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
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+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
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+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
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tmpF_os(ipoint,1,p) = tmpF_os(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,j,i) * int2_grad1_u12(ipoint,1,i,p) &
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+ int2_grad1_u12(ipoint,2,j,i) * int2_grad1_u12(ipoint,2,i,p) &
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+ int2_grad1_u12(ipoint,3,j,i) * int2_grad1_u12(ipoint,3,i,p) )
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enddo ! ipoint
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enddo ! j
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enddo ! i
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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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tmpE_os(ipoint,2,p) = tmpE_os(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
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+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
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+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
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tmpF_os(ipoint,1,p) = tmpF_os(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
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+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
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+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
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enddo ! ipoint
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enddo ! j
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enddo ! i
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enddo ! p
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmpL0, tmpR0)
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call dgemm( 'T', 'N', n_mo, n_mo, 8*n_grid, 1.d0 &
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, tmpE_os(1,1,1), 8*n_grid, tmpF_os(1,1,1), 8*n_grid &
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, 1.d0, noL_1e(1,1), n_mo)
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deallocate(tmpE_os, tmpF_os)
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2024-08-08 23:41:03 +02:00
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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_1e (sec) = ', (t1 - t0)
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return
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end
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! ---
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