1611 lines
73 KiB
Fortran
1611 lines
73 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, noL_0e_v0]
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implicit none
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integer :: i, j, k
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double precision :: I_ijk_ijk, I_ijk_kij, I_ijk_jik, I_ijk_jki, I_ijk_ikj, I_ijk_kji
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double precision :: t0, t1
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double precision, allocatable :: tmp(:)
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call wall_time(t0)
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print*, " Providing noL_0e_v0 ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, &
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!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik) &
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!$OMP SHARED (elec_beta_num, tmp)
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!$OMP DO
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do i = 1, elec_beta_num
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tmp(i) = 0.d0
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
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call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
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call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
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tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
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deallocate(tmp)
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else
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allocate(tmp(elec_alpha_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, &
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!$OMP I_ijk_ijk, I_ijk_kij, I_ijk_jik, &
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!$OMP I_ijk_jki, I_ijk_ikj, I_ijk_kji) &
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!$OMP SHARED (elec_beta_num, elec_alpha_num, tmp)
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!$OMP DO
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do i = 1, elec_beta_num
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tmp(i) = 0.d0
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
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call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
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call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
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tmp(i) = tmp(i) + 4.d0 * (2.d0 * I_ijk_ijk + I_ijk_kij - 3.d0 * I_ijk_jik)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP DO
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do i = elec_beta_num+1, elec_alpha_num
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tmp(i) = 0.d0
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do j = elec_beta_num+1, elec_alpha_num
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do k = elec_beta_num+1, elec_alpha_num
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call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
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call give_integrals_3_body_bi_ort(i, j, k, k, i, j, I_ijk_kij)
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call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
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tmp(i) = tmp(i) + I_ijk_ijk + 2.d0 * I_ijk_kij - 3.d0 * I_ijk_jik
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enddo ! k
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enddo ! j
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
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call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
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call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
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call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik)
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tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - 2.d0 * I_ijk_jik)
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enddo ! k
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do k = elec_beta_num+1, elec_alpha_num
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call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk)
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call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki)
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call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj)
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call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji)
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tmp(i) = tmp(i) + 6.d0 * (I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_kji)
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enddo ! k
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enddo ! j
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enddo ! i
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!$OMP END DO
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!$OMP END PARALLEL
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noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0
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deallocate(tmp)
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endif
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call wall_time(t1)
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print*, " Wall time for noL_0e_v0 (min) = ", (t1 - t0)/60.d0
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print*, " noL_0e_v0 = ", noL_0e_v0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, noL_1e_v0, (mo_num, mo_num)]
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implicit none
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integer :: p, s, i, j
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double precision :: I_pij_sij, I_pij_isj, I_pij_ijs, I_pij_sji, I_pij_jsi, I_pij_jis
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double precision :: t0, t1
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call wall_time(t0)
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print*, " Providing noL_1e_v0 ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p, s, i, j, &
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!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
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!$OMP I_pij_sji) &
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!$OMP SHARED (mo_num, elec_beta_num, noL_1e_v0)
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!$OMP DO COLLAPSE(2)
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do s = 1, mo_num
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do p = 1, mo_num
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noL_1e_v0(p,s) = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
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call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
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call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
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call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
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noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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else
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p, s, i, j, &
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!$OMP I_pij_sij, I_pij_isj, I_pij_ijs, &
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!$OMP I_pij_sji, I_pij_jsi, I_pij_jis) &
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!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_1e_v0)
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!$OMP DO COLLAPSE(2)
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do s = 1, mo_num
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do p = 1, mo_num
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noL_1e_v0(p,s) = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
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call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
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call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
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call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
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noL_1e_v0(p,s) = noL_1e_v0(p,s) + (2.d0*I_pij_sij - 2.d0*I_pij_isj + I_pij_ijs - I_pij_sji)
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enddo ! j
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enddo ! i
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do i = elec_beta_num+1, elec_alpha_num
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do j = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
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call give_integrals_3_body_bi_ort(p, i, j, j, s, i, I_pij_jsi)
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call give_integrals_3_body_bi_ort(p, i, j, j, i, s, I_pij_jis)
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call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
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call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
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call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
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noL_1e_v0(p,s) = noL_1e_v0(p,s) - 0.5d0 * (2.d0*I_pij_sji - I_pij_jsi + 2.d0*I_pij_jis - 4.d0*I_pij_sij + 2.d0*I_pij_isj - I_pij_ijs)
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enddo ! j
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do j = elec_beta_num+1, elec_alpha_num
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call give_integrals_3_body_bi_ort(p, i, j, s, i, j, I_pij_sij)
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call give_integrals_3_body_bi_ort(p, i, j, i, s, j, I_pij_isj)
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call give_integrals_3_body_bi_ort(p, i, j, i, j, s, I_pij_ijs)
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call give_integrals_3_body_bi_ort(p, i, j, s, j, i, I_pij_sji)
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noL_1e_v0(p,s) = noL_1e_v0(p,s) + 0.5d0 * (I_pij_sij - I_pij_isj + I_pij_ijs - I_pij_sji)
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enddo ! j
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enddo ! i
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enddo ! p
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enddo ! s
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(t1)
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print*, " Wall time for noL_1e_v0 (min) = ", (t1 - t0)/60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, noL_2e_v0, (mo_num, mo_num, mo_num, mo_num)]
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implicit none
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integer :: p, q, s, t, i
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double precision :: I_ipq_sit, I_ipq_tsi, I_ipq_ist
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double precision :: t0, t1
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call wall_time(t0)
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print*, " Providing noL_2e_v0 ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p, q, s, t, i, &
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!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
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!$OMP SHARED (mo_num, elec_beta_num, noL_2e_v0)
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!$OMP DO COLLAPSE(4)
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do t = 1, mo_num
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do s = 1, mo_num
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do q = 1, mo_num
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do p = 1, mo_num
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noL_2e_v0(p,q,s,t) = 0.d0
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do i = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
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call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
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call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
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noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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else
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p, q, s, t, i, &
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!$OMP I_ipq_sit, I_ipq_tsi, I_ipq_ist) &
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!$OMP SHARED (mo_num, elec_beta_num, elec_alpha_num, noL_2e_v0)
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!$OMP DO COLLAPSE(4)
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do t = 1, mo_num
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do s = 1, mo_num
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do q = 1, mo_num
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do p = 1, mo_num
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noL_2e_v0(p,q,s,t) = 0.d0
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do i = 1, elec_beta_num
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call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
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call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
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call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
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noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.5d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
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enddo ! i
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do i = elec_beta_num+1, elec_alpha_num
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call give_integrals_3_body_bi_ort(i, p, q, s, i, t, I_ipq_sit)
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call give_integrals_3_body_bi_ort(i, p, q, t, s, i, I_ipq_tsi)
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call give_integrals_3_body_bi_ort(i, p, q, i, s, t, I_ipq_ist)
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noL_2e_v0(p,q,s,t) = noL_2e_v0(p,q,s,t) + 0.25d0 * (I_ipq_sit + I_ipq_tsi - 2.d0*I_ipq_ist)
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enddo ! i
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enddo ! p
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enddo ! q
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enddo ! s
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enddo ! t
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!$OMP END DO
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!$OMP END PARALLEL
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endif
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call wall_time(t1)
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print*, " Wall time for noL_2e_v0 (min) = ", (t1 - t0)/60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, noL_0e]
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implicit none
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integer :: i, j, k, ipoint
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double precision :: t0, t1
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double precision, allocatable :: tmp(:)
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double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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call wall_time(t0)
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print*, " Providing noL_0e ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = 1, elec_beta_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(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_points_final_grid
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tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
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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(tmp_L, tmp_R)
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! ---
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allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
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tmp_O = 0.d0
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tmp_J = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
|
|
|
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
|
tmp_O_priv = 0.d0
|
|
tmp_J_priv = 0.d0
|
|
|
|
!$OMP DO
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_O = tmp_O + tmp_O_priv
|
|
tmp_J = tmp_J + tmp_J_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_O_priv, tmp_J_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
|
tmp_M = 0.d0
|
|
tmp_S = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
|
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
|
|
|
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
|
tmp_M_priv = 0.d0
|
|
tmp_S_priv = 0.d0
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_M = tmp_M + tmp_M_priv
|
|
tmp_S = tmp_S + tmp_S_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_M_priv, tmp_S_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
allocate(tmp(n_points_final_grid))
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
|
|
|
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
|
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
|
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
|
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
|
enddo
|
|
|
|
noL_0e = noL_0e -2.d0 * (sum(tmp))
|
|
|
|
deallocate(tmp)
|
|
|
|
else
|
|
|
|
allocate(tmp(elec_alpha_num))
|
|
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
|
|
|
!$OMP DO
|
|
do j = 1, elec_beta_num
|
|
|
|
tmp_L = 0.d0
|
|
tmp_R = 0.d0
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
tmp(j) = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
|
enddo
|
|
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
|
enddo
|
|
enddo ! j
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
|
|
|
!$OMP DO
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
|
|
tmp_L = 0.d0
|
|
tmp_R = 0.d0
|
|
do i = 1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
tmp(j) = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
|
enddo
|
|
enddo ! j
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
noL_0e = -2.d0 * sum(tmp)
|
|
|
|
deallocate(tmp)
|
|
deallocate(tmp_L, tmp_R)
|
|
|
|
! ---
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
|
|
|
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
|
tmp_O_priv = 0.d0
|
|
tmp_J_priv = 0.d0
|
|
|
|
!$OMP DO
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_O = tmp_O + tmp_O_priv
|
|
tmp_J = tmp_J + tmp_J_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_O_priv, tmp_J_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
|
tmp_M = 0.d0
|
|
tmp_S = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
|
|
|
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
|
tmp_M_priv = 0.d0
|
|
tmp_S_priv = 0.d0
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_M = tmp_M + tmp_M_priv
|
|
tmp_S = tmp_S + tmp_S_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_M_priv, tmp_S_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
allocate(tmp(n_points_final_grid))
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
|
|
|
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
|
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
|
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
|
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
|
enddo
|
|
|
|
noL_0e = noL_0e -2.d0 * (sum(tmp))
|
|
|
|
deallocate(tmp)
|
|
|
|
endif
|
|
|
|
call wall_time(t1)
|
|
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
|
|
|
|
print*, " noL_0e = ", noL_0e
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)]
|
|
|
|
implicit none
|
|
integer :: p, s, i, j, ipoint
|
|
double precision :: t0, t1
|
|
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:), tmp3(:,:,:), tmp4(:,:,:)
|
|
double precision, allocatable :: tmp_L(:,:,:), tmp_R(:,:,:), tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
|
double precision, allocatable :: tmp_L0(:,:,:), tmp_R0(:,:,:)
|
|
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
|
|
|
|
|
PROVIDE int2_grad1_u12_bimo_t
|
|
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
|
|
|
|
call wall_time(t0)
|
|
print*, " Providing noL_1e ..."
|
|
|
|
if(elec_alpha_num .eq. elec_beta_num) then
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
|
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
|
|
|
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
|
tmp_O_priv = 0.d0
|
|
tmp_J_priv = 0.d0
|
|
|
|
!$OMP DO
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_O = tmp_O + tmp_O_priv
|
|
tmp_J = tmp_J + tmp_J_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_O_priv, tmp_J_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
|
tmp_M = 0.d0
|
|
tmp_S = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
|
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
|
|
|
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
|
tmp_M_priv = 0.d0
|
|
tmp_S_priv = 0.d0
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_M = tmp_M + tmp_M_priv
|
|
tmp_S = tmp_S + tmp_S_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_M_priv, tmp_S_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp2(n_points_final_grid,4))
|
|
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
|
|
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
|
|
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
|
|
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
|
|
|
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
|
|
enddo
|
|
|
|
deallocate(tmp_O, tmp_M)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp1)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do s = 1, mo_num
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
|
|
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
|
|
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
|
|
enddo
|
|
|
|
tmp1(:,4,p,s) = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p
|
|
enddo ! s
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
|
|
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
|
|
, tmp2(1,1), 1 &
|
|
, 0.d0, noL_1e(1,1), 1)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
! ---
|
|
|
|
allocate(tmp_L(n_points_final_grid,3,mo_num))
|
|
allocate(tmp_R(n_points_final_grid,3,mo_num))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
!$OMP SHARED(elec_beta_num, n_points_final_grid, mo_num, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_L, tmp_R)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
tmp_L(:,1:3,p) = 0.d0
|
|
tmp_R(:,1:3,p) = 0.d0
|
|
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
enddo ! p
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp3(n_points_final_grid,5,mo_num))
|
|
allocate(tmp4(n_points_final_grid,5,mo_num))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
|
!$OMP SHARED(elec_beta_num, n_points_final_grid, mo_num, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
!$OMP tmp_L, tmp_R, tmp_J, tmp_S, tmp3, tmp4)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
|
|
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
|
|
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
|
|
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
|
|
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
|
|
|
|
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
|
|
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
|
|
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
|
|
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
|
|
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
|
|
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
|
|
enddo
|
|
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
|
|
enddo ! ipoint
|
|
enddo ! j
|
|
enddo ! i
|
|
|
|
enddo ! p
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp_L, tmp_R, tmp_J, tmp_S)
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
|
|
, tmp3(1,1,1), 5*n_points_final_grid, tmp4(1,1,1), 5*n_points_final_grid &
|
|
, 1.d0, noL_1e(1,1), mo_num)
|
|
|
|
deallocate(tmp3, tmp4)
|
|
|
|
! ---
|
|
|
|
else
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
|
|
|
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
|
tmp_O_priv = 0.d0
|
|
tmp_J_priv = 0.d0
|
|
|
|
!$OMP DO
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_O = tmp_O + tmp_O_priv
|
|
tmp_J = tmp_J + tmp_J_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_O_priv, tmp_J_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
|
tmp_M = 0.d0
|
|
tmp_S = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
|
|
|
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
|
tmp_M_priv = 0.d0
|
|
tmp_S_priv = 0.d0
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_M = tmp_M + tmp_M_priv
|
|
tmp_S = tmp_S + tmp_S_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_M_priv, tmp_S_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp2(n_points_final_grid,4))
|
|
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num))
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp2(ipoint,1) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
|
|
tmp2(ipoint,2) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
|
|
tmp2(ipoint,3) = final_weight_at_r_vector(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
|
|
tmp2(ipoint,4) = -final_weight_at_r_vector(ipoint) * tmp_O(ipoint)
|
|
|
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
|
|
enddo
|
|
|
|
deallocate(tmp_O, tmp_M)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP elec_alpha_num, int2_grad1_u12_bimo_t, tmp1)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do s = 1, mo_num
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
|
|
tmp1(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
|
|
tmp1(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
|
|
enddo
|
|
|
|
tmp1(:,4,p,s) = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo
|
|
enddo
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p
|
|
enddo ! s
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 2.d0 &
|
|
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
|
|
, tmp2(1,1), 1 &
|
|
, 0.d0, noL_1e(1,1), 1)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
! ---
|
|
|
|
allocate(tmp_L(n_points_final_grid,3,mo_num), tmp_L0(n_points_final_grid,3,mo_num))
|
|
allocate(tmp_R(n_points_final_grid,3,mo_num), tmp_R0(n_points_final_grid,3,mo_num))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, mo_num, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_L0, tmp_R0, tmp_L, tmp_R)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
tmp_L0(:,1:3,p) = 0.d0
|
|
tmp_R0(:,1:3,p) = 0.d0
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_L0(ipoint,1,p) = tmp_L0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L0(ipoint,2,p) = tmp_L0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L0(ipoint,3,p) = tmp_L0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R0(ipoint,1,p) = tmp_R0(ipoint,1,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R0(ipoint,2,p) = tmp_R0(ipoint,2,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R0(ipoint,3,p) = tmp_R0(ipoint,3,p) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
tmp_L(:,1:3,p) = tmp_L0(:,1:3,p)
|
|
tmp_R(:,1:3,p) = tmp_R0(:,1:3,p)
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,p,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12_bimo_t(ipoint,1,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12_bimo_t(ipoint,2,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12_bimo_t(ipoint,3,i,p) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
enddo ! p
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp3(n_points_final_grid,8,mo_num))
|
|
allocate(tmp4(n_points_final_grid,8,mo_num))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, mo_num, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
|
!$OMP tmp_L, tmp_L0, tmp_R, tmp_R0, tmp_J, tmp_S, tmp3, tmp4)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,1,p) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p)
|
|
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
|
|
tmp3(ipoint,3,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,1,p)
|
|
tmp3(ipoint,4,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,2,p)
|
|
tmp3(ipoint,5,p) = final_weight_at_r_vector(ipoint) * tmp_L(ipoint,3,p)
|
|
tmp3(ipoint,6,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,1,p)
|
|
tmp3(ipoint,7,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,2,p)
|
|
tmp3(ipoint,8,p) = final_weight_at_r_vector(ipoint) * tmp_L0(ipoint,3,p)
|
|
|
|
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
|
|
+ mos_r_in_r_array_transp(ipoint,p) * tmp_S(ipoint)
|
|
tmp4(ipoint,2,p) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,p)
|
|
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
|
|
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
|
|
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
|
|
tmp4(ipoint,6,p) = tmp_R0(ipoint,1,p)
|
|
tmp4(ipoint,7,p) = tmp_R0(ipoint,2,p)
|
|
tmp4(ipoint,8,p) = tmp_R0(ipoint,3,p)
|
|
enddo
|
|
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
|
|
enddo ! ipoint
|
|
enddo ! j
|
|
enddo ! i
|
|
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,p,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
|
|
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
|
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p) )
|
|
enddo ! ipoint
|
|
enddo ! j
|
|
enddo ! i
|
|
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r_array_transp(ipoint,j) * ( int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r_array_transp(ipoint,i) * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,p) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,p) )
|
|
enddo ! ipoint
|
|
enddo ! j
|
|
enddo ! i
|
|
|
|
enddo ! p
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp_L0, tmp_L, tmp_R0, tmp_R, tmp_J, tmp_S)
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
|
|
, tmp3(1,1,1), 8*n_points_final_grid, tmp4(1,1,1), 8*n_points_final_grid &
|
|
, 1.d0, noL_1e(1,1), mo_num)
|
|
|
|
deallocate(tmp3, tmp4)
|
|
|
|
endif
|
|
|
|
call wall_time(t1)
|
|
print*, " Wall time for noL_1e (min) = ", (t1 - t0)/60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
implicit none
|
|
integer :: p, q, s, t, i, ipoint
|
|
double precision :: t0, t1
|
|
double precision, allocatable :: tmp_O(:), tmp_J(:,:)
|
|
double precision, allocatable :: tmp_A(:,:,:), tmp_B(:,:,:)
|
|
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
|
|
double precision, allocatable :: tmp(:,:,:,:)
|
|
|
|
PROVIDE int2_grad1_u12_bimo_t
|
|
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
|
|
|
|
call wall_time(t0)
|
|
print*, " Providing noL_2e ..."
|
|
|
|
if(elec_alpha_num .eq. elec_beta_num) then
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
allocate(tmp_A(n_points_final_grid,3,mo_num), tmp_B(n_points_final_grid,3,mo_num))
|
|
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num), tmp2(n_points_final_grid,4,mo_num,mo_num))
|
|
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
|
|
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O(ipoint) = tmp_O(ipoint) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J(ipoint,1) = tmp_J(ipoint,1) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J(ipoint,2) = tmp_J(ipoint,2) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J(ipoint,3) = tmp_J(ipoint,3) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
|
|
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp_A, tmp_B)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
tmp_A(:,:,p) = 0.d0
|
|
tmp_B(:,:,p) = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
|
|
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
|
|
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
|
|
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
|
|
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
|
|
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
|
|
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp_A, tmp_B, tmp_O, tmp_J, tmp1, tmp2)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do s = 1, mo_num
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,1,p) &
|
|
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,1,s) &
|
|
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p,s) &
|
|
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,1)
|
|
tmp1(ipoint,2,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,2,p) &
|
|
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,2,s) &
|
|
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p,s) &
|
|
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,2)
|
|
tmp1(ipoint,3,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,3,p) &
|
|
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,3,s) &
|
|
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p,s) &
|
|
- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,3)
|
|
|
|
tmp2(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
|
|
tmp2(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
|
|
tmp2(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
|
|
tmp2(ipoint,4,p,s) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s)
|
|
|
|
enddo ! ipoint
|
|
|
|
tmp1(:,4,p,s) = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo ! ipoint
|
|
enddo ! i
|
|
|
|
enddo ! p
|
|
enddo ! s
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp_O, tmp_J, tmp_A, tmp_B)
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 &
|
|
, tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid &
|
|
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
call sum_a_at(tmp, mo_num*mo_num)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(t, s, q, p) &
|
|
!$OMP SHARED(mo_num, tmp, noL_2e)
|
|
|
|
!$OMP DO COLLAPSE(3)
|
|
do t = 1, mo_num
|
|
do s = 1, mo_num
|
|
do q = 1, mo_num
|
|
do p = 1, mo_num
|
|
noL_2e(p,q,s,t) = tmp(p,s,q,t)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp)
|
|
|
|
else
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
allocate(tmp_A(n_points_final_grid,3,mo_num), tmp_B(n_points_final_grid,3,mo_num))
|
|
allocate(tmp1(n_points_final_grid,4,mo_num,mo_num), tmp2(n_points_final_grid,4,mo_num,mo_num))
|
|
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
|
|
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O(ipoint) = tmp_O(ipoint) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J(ipoint,1) = tmp_J(ipoint,1) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J(ipoint,2) = tmp_J(ipoint,2) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J(ipoint,3) = tmp_J(ipoint,3) + final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O(ipoint) = tmp_O(ipoint) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J(ipoint,1) = tmp_J(ipoint,1) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J(ipoint,2) = tmp_J(ipoint,2) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J(ipoint,3) = tmp_J(ipoint,3) + 0.5d0 * final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_alpha_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
|
|
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp_A, tmp_B)
|
|
|
|
!$OMP DO
|
|
do p = 1, mo_num
|
|
|
|
tmp_A(:,:,p) = 0.d0
|
|
tmp_B(:,:,p) = 0.d0
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
|
|
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
|
|
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
|
|
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
|
|
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
|
|
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
|
|
enddo
|
|
enddo
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_A(ipoint,1,p) = tmp_A(ipoint,1,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,p,i)
|
|
tmp_A(ipoint,2,p) = tmp_A(ipoint,2,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,p,i)
|
|
tmp_A(ipoint,3,p) = tmp_A(ipoint,3,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,p,i)
|
|
tmp_B(ipoint,1,p) = tmp_B(ipoint,1,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,1,i,p)
|
|
tmp_B(ipoint,2,p) = tmp_B(ipoint,2,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,2,i,p)
|
|
tmp_B(ipoint,3,p) = tmp_B(ipoint,3,p) + 0.5d0 * final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,i) * int2_grad1_u12_bimo_t(ipoint,3,i,p)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
|
!$OMP SHARED(mo_num, elec_alpha_num, elec_beta_num, n_points_final_grid, &
|
|
!$OMP final_weight_at_r_vector, mos_l_in_r_array_transp, &
|
|
!$OMP mos_r_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
|
!$OMP tmp_A, tmp_B, tmp_O, tmp_J, tmp1, tmp2)
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do s = 1, mo_num
|
|
do p = 1, mo_num
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp1(ipoint,1,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,1,p) &
|
|
+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,1,s) &
|
|
- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p,s) &
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- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,1)
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tmp1(ipoint,2,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,2,p) &
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+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,2,s) &
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- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p,s) &
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- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,2)
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tmp1(ipoint,3,p,s) = mos_r_in_r_array_transp(ipoint,s) * tmp_A(ipoint,3,p) &
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+ mos_l_in_r_array_transp(ipoint,p) * tmp_B(ipoint,3,s) &
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- tmp_O(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p,s) &
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- 2.d0 * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s) * tmp_J(ipoint,3)
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|
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tmp2(ipoint,1,p,s) = int2_grad1_u12_bimo_t(ipoint,1,p,s)
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tmp2(ipoint,2,p,s) = int2_grad1_u12_bimo_t(ipoint,2,p,s)
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tmp2(ipoint,3,p,s) = int2_grad1_u12_bimo_t(ipoint,3,p,s)
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tmp2(ipoint,4,p,s) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p) * mos_r_in_r_array_transp(ipoint,s)
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|
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enddo ! ipoint
|
|
|
|
tmp1(:,4,p,s) = 0.d0
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|
do i = 1, elec_beta_num
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|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
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|
+ int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo ! ipoint
|
|
enddo ! i
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,p,i) * int2_grad1_u12_bimo_t(ipoint,1,i,s) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,p,i) * int2_grad1_u12_bimo_t(ipoint,2,i,s) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,p,i) * int2_grad1_u12_bimo_t(ipoint,3,i,s)
|
|
enddo ! ipoint
|
|
enddo ! i
|
|
|
|
enddo ! p
|
|
enddo ! s
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp_O, tmp_J, tmp_A, tmp_B)
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 &
|
|
, tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid &
|
|
, 0.d0, tmp(1,1,1,1), mo_num*mo_num)
|
|
|
|
deallocate(tmp1, tmp2)
|
|
|
|
call sum_a_at(tmp, mo_num*mo_num)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(t, s, q, p) &
|
|
!$OMP SHARED(mo_num, tmp, noL_2e)
|
|
|
|
!$OMP DO COLLAPSE(3)
|
|
do t = 1, mo_num
|
|
do s = 1, mo_num
|
|
do q = 1, mo_num
|
|
do p = 1, mo_num
|
|
noL_2e(p,q,s,t) = tmp(p,s,q,t)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp)
|
|
|
|
endif
|
|
|
|
call wall_time(t1)
|
|
print*, " Wall time for noL_2e (min) = ", (t1 - t0)/60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
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